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 2 assignments used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 1.8-4.1 1789=86, 2.1/1928=72, 1783/3.0=64, 2.1/1936=59...(27) QD2 LEU 73 - H LEU 373 far 0 100 0 - 6.0-32.9 Violated in 13 structures by 0.19 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 10 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.3-3.6 3.6=100 HA LEU 62 - H GLU 67 far 6 60 10 - 4.6-7.0 HD3 PRO 112 - H GLU 67 far 0 100 0 - 6.7-30.7 HD3 PRO 112 - H GLU 367 far 0 100 0 - 7.6-58.3 HA GLU 81 - H GLU 67 far 0 76 0 - 7.8-16.2 HA LYS 80 - H GLU 67 far 0 83 0 - 8.0-18.0 HA GLU 113 - H GLU 67 far 0 96 0 - 8.5-25.4 HA3 GLY 110 - H GLU 67 far 0 98 0 - 9.4-32.0 HA ARG 48 - H GLU 67 far 0 73 0 - 9.4-11.3 HA GLU 113 - H GLU 367 far 0 96 0 - 9.9-56.5 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 2.6-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 7 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.7-2.9 3.0=100 HA PRO 109 - H VAL 104 far 0 72 0 - 6.6-12.5 HA ALA 95 - H VAL 404 far 0 66 0 - 8.3-68.7 HA LEU 87 - H GLU 41 far 0 89 0 - 9.1-14.3 HA PRO 109 - H VAL 404 far 0 72 0 - 9.6-68.8 HA LEU 87 - H GLU 341 far 0 89 0 - 9.7-57.4 HA GLU 41 - H GLU 341 far 0 96 0 - 9.8-65.6 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.90: H ARG 44 + H ALA 43 OK 90 92 100 98 2.3-2.8 716/2.9=60, 123=48, 160/129=32, 579/4.7=29...(19) H ARG 44 - H ALA 343 far 0 92 0 - 5.7-67.8 Violated in 0 structures by 0.00 A. Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.4-2.9 124=91, 4.6/710=40, 4.6/708=38, 125/127=37...(21) H LEU 62 - H GLU 54 far 0 81 0 - 8.8-11.4 H LEU 45 - H ARG 344 far 0 93 0 - 8.9-68.7 H LEU 93 - H GLU 354 far 0 78 0 - 9.0-74.5 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 5 assignments used, quality = 1.00: H ALA 43 + H ARG 44 OK 99 99 100 100 2.3-2.8 121=91, 2.9/1655=55, 129/128=30, 4.7/579=25...(19) H ALA 42 + H ARG 44 OK 88 97 98 93 3.7-4.7 579=50, 3.6/128=42, 4.7/121=31, 3.0/720=23...(12) H ALA 43 - H ARG 344 far 0 99 0 - 5.7-67.8 H ALA 42 - H ARG 344 far 0 97 0 - 7.4-67.0 HE21 GLN 71 - H ARG 44 far 0 100 0 - 7.6-10.8 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.98: H ARG 44 + H LEU 45 OK 98 98 100 100 2.4-2.9 122=78, 715/4.6=37, 160/130=36, 708/4.6=33...(21) H ARG 44 - H LEU 345 far 0 98 0 - 8.9-68.7 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 3 assignments used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.3-2.9 126=98, 664/684=47, 667/4.0=39, 1872/4.0=35...(18) H LEU 87 - H LEU 345 far 0 87 0 - 8.5-61.5 H LEU 87 - H LEU 45 far 0 87 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 126 from n15no.peaks (8.11, 7.54, 118.02 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + H ARG 46 OK 100 100 100 100 2.3-2.9 125=86, 684/664=43, 4.0/667=36, 690/671=31...(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 2 assignments used, quality = 0.91: H ARG 44 + H ARG 46 OK 91 92 100 99 3.7-4.6 2.9/663=58, 4.6/126=55, 3.5/1653=36, 3.6/1576=33...(17) H ARG 44 - H ARG 346 far 0 92 0 - 9.2-70.3 Violated in 3 structures by 0.03 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.92: HA GLU 41 + H ARG 44 OK 92 99 98 95 3.2-4.9 130/124=44, 3.6/579=42, 129/121=39, 52/647=34...(10) HA ALA 95 - H GLU 354 far 1 53 3 - 3.3-75.1 HA LEU 87 - H ARG 44 far 0 78 0 - 6.0-10.7 HA ALA 95 - H GLU 54 far 0 53 0 - 7.2-10.7 HA GLU 41 - H ARG 344 far 0 99 0 - 7.5-66.4 HA LEU 87 - H ARG 344 far 0 78 0 - 8.1-60.9 Violated in 6 structures by 0.18 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.90: HA GLU 41 + H ALA 43 OK 90 92 100 98 3.5-5.1 160/121=69, 5.0/698=56, 5.3/740=43, 6.9=30...(8) HA GLU 41 - H ALA 343 far 0 92 0 - 8.1-68.7 HA LEU 87 - H ALA 43 far 0 93 0 - 8.7-12.8 Violated in 5 structures by 0.04 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.85: HA GLU 41 + H LEU 45 OK 85 100 98 87 3.3-5.4 160/124=63, 650/7.0=21, 5.4/680=20, 5.0/687=16...(8) HA LEU 87 - H LEU 45 far 0 65 0 - 7.0-11.1 HA LEU 87 - H LEU 345 far 0 65 0 - 8.4-63.0 Violated in 2 structures by 0.06 A. Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 1.8-4.2 4.5=84, 2.4/674=81, 2.4/675=80, 101/3.0=75...(14) Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 100 2.4-2.8 136=91, 743/675=39, 4.6/674=38, 322/131=32...(13) H ARG 74 - H PHE 47 far 0 63 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: HA PHE 47 + H PHE 47 OK 98 98 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 2 out of 11 assignments used, quality = 0.96: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.5-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 79 80 100 98 3.9-5.3 3.6/121=56, 3.0/579=54, 5.0/716=38, 1579=35...(17) HA LEU 96 - H GLU 54 far 5 95 5 - 4.9-7.5 HA LEU 68 - H ARG 44 far 4 72 5 - 4.4-9.4 HA ALA 43 - H ARG 344 far 2 80 3 - 5.3-69.9 HA3 GLY 39 - H ARG 44 far 2 78 3 - 2.6-8.8 HA LEU 96 - H GLU 354 far 0 95 0 - 6.6-78.6 HA3 GLY 39 - H ARG 344 far 0 78 0 - 6.7-64.4 HA GLU 90 - H GLU 354 far 0 90 0 - 8.6-72.8 HA ALA 42 - H ARG 344 far 0 80 0 - 9.0-69.8 HA GLU 90 - H ARG 44 far 0 69 0 - 10.0-15.3 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 2.3-2.7 138=96, 762/3.2=49, 4.3/747=40, 759/1958=30...(15) 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 2.4-2.8 132=99, 675/743=42, 674/4.6=40, 676/745=34...(13) Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 1.8-3.7 322=80, 2.4/743=76, 101/3.6=73, 2.4/742=69...(13) Violated in 0 structures by 0.00 A. Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.98: H ARG 48 + H CYS 49 OK 98 100 100 98 2.3-2.7 135=77, 3.2/762=44, 747/4.3=34, 1958/759=27...(14) Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.1-2.6 141=100, 3.0/756=34, 773/760=31, 770/3.6=30...(13) HE22 GLN 107 - H CYS 349 far 0 99 0 - 8.8-57.9 QD PHE 92 - H CYS 49 far 0 71 0 - 9.8-11.6 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 4 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, 781/772=53, 4.6/775=50...(14) H THR 56 - H PHE 350 far 0 99 0 - 8.2-72.2 H GLU 90 - H PHE 50 far 0 76 0 - 8.3-11.5 H GLU 90 - H PHE 350 far 0 76 0 - 8.4-66.5 Violated in 20 structures by 0.47 A. Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + H PHE 50 OK 100 100 100 100 2.1-2.6 139=98, 756/3.0=34, 760/773=31, 3.6/770=29...(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 3 assignments used, quality = 1.00: QD PHE 50 + H HIS 51 OK 97 97 100 100 2.0-3.4 75=92, 81/796=71, 2.5/781=57, 4.6/140=38...(13) HD2 HIS 51 + H HIS 51 OK 95 100 98 98 2.0-5.3 320=71, 4.0/784=50, 4.0/782=49, 69/5.9=25...(10) QE PHE 92 - H HIS 51 far 0 92 0 - 7.8-10.0 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 5 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, 772/781=55, 775/4.6=52...(14) HE22 GLN 64 - H HIS 51 far 0 78 0 - 5.8-8.4 QD PHE 92 - H HIS 51 far 0 71 0 - 6.3-8.9 HE22 GLN 107 - H HIS 351 far 0 99 0 - 8.4-64.0 HZ PHE 92 - H HIS 51 far 0 100 0 - 9.1-12.5 Violated in 20 structures by 0.39 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 3.2-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 1 assignment used, quality = 0.00: HA2 GLY 110 + H ARG 348 far 0 57 0 - 8.8-59.8 Violated in 20 structures by 99.72 A. Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 5 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 4.2-4.6 4.6=100 H THR 56 - H TYR 352 far 2 95 3 - 5.4-77.9 H THR 56 - H TYR 52 far 0 95 0 - 7.6-8.6 H GLU 90 - H TYR 52 far 0 87 0 - 8.9-13.6 H ALA 63 - H TYR 52 far 0 100 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 3.9-4.3 2.1/791=90, 62=81, 41/3.0=76, 246/1727=53...(18) QD TYR 52 - H TYR 352 far 0 92 0 - 7.6-55.9 Violated in 13 structures by 0.03 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 1.8-2.9 4.6=85, 41/2073=83, 62/4.6=51, 2088/801=49...(15) QD TYR 52 - H GLU 353 far 0 99 0 - 8.2-57.9 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 = 0.95: HA HIS 51 + H TYR 52 OK 95 100 100 95 2.1-2.3 3.6=70, 3.0/790=39, 1718/1727=34, 3.0/2054=32...(8) 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 3 assignments used, quality = 1.00: HD2 HIS 51 + H TYR 52 OK 100 100 100 100 1.9-6.0 69/3.0=74, 4.0/790=67, 4.8/151=63, 4.0/2054=60...(11) QD PHE 50 + H TYR 52 OK 92 92 100 100 3.7-5.0 278/1727=74, 75/4.6=55, 5.9/151=46, ~262=44...(14) QE PHE 92 + H TYR 52 OK 23 97 30 78 5.4-8.2 160/1727=63, 109/6.5=33, 2070/3.0=12 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 5 assignments used, quality = 1.00: H THR 56 + H ALA 55 OK 100 100 100 100 2.3-2.6 154=96, 1707/2.9=66, 4.0/812=38, 813/3.6=37...(13) H THR 56 - H ALA 355 far 0 100 0 - 7.1-82.3 H HIS 51 - H ALA 355 far 0 100 0 - 8.2-75.3 H HIS 51 - H ALA 55 far 0 100 0 - 9.0-11.3 H GLU 90 - H ALA 355 far 0 68 0 - 9.7-72.2 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 3 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 2.3-2.6 153=100, 2.9/1707=67, 812/4.0=39, 3.6/813=38...(13) H ALA 55 - H THR 356 far 0 100 0 - 7.1-82.3 H ASP 120 - H THR 56 far 0 97 0 - 8.9-17.7 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 5 assignments used, quality = 1.00: HA ALA 55 + H THR 56 OK 96 100 100 96 3.4-3.5 3.6=61, 2.1/1707=50, 3.0/153=35, 2114/818=23...(12) HB THR 56 + H THR 56 OK 95 97 100 97 2.2-2.7 110/3.0=57, 2.1/818=44, 2119=44, 44/63=23...(12) HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100 HA ALA 55 - H THR 356 far 0 100 0 - 7.3-80.7 HB THR 56 - H THR 356 far 0 97 0 - 9.7-79.3 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 3 out of 8 assignments used, quality = 0.97: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.8-2.9 3.0=100 HA GLU 53 + H ALA 55 OK 54 60 100 90 3.1-4.0 3.0/810=33, 3905=30, 721/4.7=26, 5.5/808=21...(11) HB THR 56 + H ALA 55 OK 51 63 95 86 4.2-4.8 2.1/812=40, 4.0/153=33, ~2114=22, 107/2.9=17...(11) HA GLU 53 - H ALA 355 far 2 60 3 - 3.2-81.5 HA THR 56 - H ALA 55 far 0 98 0 - 4.9-5.3 HA ALA 55 - H ALA 355 far 0 89 0 - 6.9-82.3 HB THR 56 - H ALA 355 far 0 63 0 - 7.6-80.3 HA THR 56 - H ALA 355 far 0 98 0 - 9.9-81.9 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 1 assignment used, quality = 0.92: HA2 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 4 assignments used, quality = 1.00: H GLU 54 + H GLY 57 OK 99 100 100 99 4.5-5.4 3.0/2185=63, 4.4/825=51, 5.7/826=45, 3.2/822=33...(10) H GLU 53 + H GLY 57 OK 94 98 100 96 2.6-5.2 6.0/2185=34, 2120/4.3=31, 4.5/823=30, 6.6/400=29...(12) H GLU 54 - H GLY 357 far 0 100 0 - 7.4-80.4 H GLU 53 - H GLY 357 far 0 98 0 - 7.6-76.5 Violated in 0 structures by 0.00 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.72: HA GLU 41 + H ARG 44 OK 72 79 98 94 3.2-4.9 3.6/579=44, 130/124=40, 129/121=38, 52/54=35...(10) HA ALA 95 - H GLU 354 far 2 76 3 - 3.3-75.1 HA LEU 87 - H ARG 44 far 0 60 0 - 6.0-10.7 HA ALA 95 - H GLU 54 far 0 76 0 - 7.2-10.7 HA GLU 41 - H ARG 344 far 0 79 0 - 7.5-66.4 HA LEU 87 - H ARG 344 far 0 60 0 - 8.1-60.9 Violated in 9 structures by 0.26 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 4.3-4.8 877/2.9=82, 173/162=69, 883/838=59, 884/839=58...(15) H LEU 93 - H GLN 359 far 0 100 0 - 6.8-68.0 H GLN 64 - H GLN 59 far 0 100 0 - 7.6-8.5 Violated in 6 structures by 0.11 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.98: H ALA 61 + H GLN 59 OK 98 98 100 100 4.0-4.5 172/4.6=53, 872/3.6=51, 173/161=48, 891/837=34...(19) H GLY 94 - H GLN 359 far 0 76 0 - 5.8-68.2 H ARG 123 - H GLN 359 far 0 99 0 - 8.2-70.5 H ARG 123 - H GLN 59 far 0 99 0 - 8.6-17.7 Violated in 11 structures by 0.13 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 1 out of 8 assignments used, quality = 0.98: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 1.4-5.2 829/835=77, 1.7/164=77, 4.0/837=76, 165=67...(19) H GLY 57 - H GLN 59 far 5 97 5 - 5.1-6.7 HE21 GLN 101 - H GLN 359 far 0 99 0 - 6.5-76.8 HE21 GLN 64 - H GLN 59 far 0 71 0 - 7.4-9.4 H ALA 95 - H GLN 359 far 0 95 0 - 7.9-68.8 H LEU 122 - H GLN 359 far 0 87 0 - 8.2-68.9 H LEU 122 - H GLN 59 far 0 87 0 - 8.6-18.3 HE21 GLN 101 - H GLN 59 far 0 99 0 - 9.5-14.5 Violated in 2 structures by 0.07 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.97: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 2.6-4.3 1.7/163=82, 3.5/835=79, 4.0/837=78, 867/2.9=66...(22) QD PHE 92 - H GLN 59 far 5 99 5 - 6.1-7.6 H LEU 96 - H GLN 359 far 0 97 0 - 7.3-70.5 QD PHE 92 - H GLN 359 far 0 99 0 - 8.9-49.0 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 = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 1.4-5.2 163=78, 835/829=70, 837/4.0=68, 164/1.7=66...(19) H ALA 116 + HE21 GLN 59 OK 46 97 48 100 3.0-20.3 2.9/850=73, ~856=47, 1693/849=43, 978/852=37...(19) H ALA 116 - HE21 GLN 359 far 10 97 10 - 3.9-68.3 H GLY 127 - HE21 GLN 59 far 0 100 0 - 6.9-27.3 H LEU 89 - HE21 GLN 359 far 0 95 0 - 8.8-60.9 Violated in 3 structures by 0.06 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H GLY 57 - HE22 GLN 59 far 0 100 0 - 5.2-10.1 H LEU 122 - HE22 GLN 359 far 0 71 0 - 6.9-70.8 H LEU 122 - HE22 GLN 59 far 0 71 0 - 7.2-19.8 HE21 GLN 101 - HE22 GLN 359 far 0 100 0 - 7.3-76.1 H ALA 95 - HE22 GLN 359 far 0 99 0 - 7.9-67.0 HE21 GLN 101 - HE22 GLN 59 far 0 100 0 - 9.4-15.8 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 2 out of 5 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 2.6-4.3 164=82, 163/1.7=74, 835/3.5=73, 837/4.0=72...(22) H ALA 116 + HE22 GLN 59 OK 65 97 68 100 3.9-19.0 2.9/856=75, ~850=52, ~1658=47, 978/857=40...(19) H ALA 116 - HE22 GLN 359 far 10 97 10 - 4.5-69.5 H LEU 89 - HE22 GLN 359 far 0 95 0 - 7.3-62.6 H GLY 127 - HE22 GLN 59 far 0 100 0 - 7.7-27.7 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 - 6.5-9.5 QD PHE 92 - HE21 GLN 359 far 0 92 0 - 8.9-48.2 H LEU 96 - HE21 GLN 359 far 0 100 0 - 9.4-67.9 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 3.6-3.6 3.6=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 3 assignments used, quality = 0.91: HA2 GLY 57 + H GLN 59 OK 91 92 100 99 4.4-5.1 3.7/832=67, 3.7/834=63, 5.6/836=43, 1.8/831=42...(7) HA PRO 109 - H GLN 59 far 0 73 0 - 8.5-20.8 HA PRO 126 - H GLN 59 far 0 100 0 - 9.8-26.9 Violated in 19 structures by 0.20 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 3.7-4.3 175=93, 177/172=76, 877/3.6=63, 882/1671=60...(15) H GLN 64 - H GLU 60 far 2 78 3 - 5.7-6.8 H LEU 93 - H GLU 360 far 0 65 0 - 8.7-69.7 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 2.5-3.0 174=87, 2252/862=36, 2.9/1671=35, 177/175=33...(14) H GLY 94 - H GLU 360 far 0 78 0 - 7.2-70.1 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 4 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...(21) H GLN 64 - H ALA 61 far 10 100 10 - 4.6-5.2 H LEU 93 - H ALA 61 far 0 98 0 - 8.5-11.5 H LEU 93 - H ALA 361 far 0 98 0 - 9.6-70.7 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 2.5-3.0 172=99, 1671/2.9=39, 862/4.2=37, 175/177=37...(15) 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 3.7-4.3 171=77, 172/177=72, 3.6/877=61, 1671/882=60...(15) H CYS 69 - H LEU 62 far 0 100 0 - 9.6-11.2 Violated in 5 structures by 0.02 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 5 assignments used, quality = 0.99: H ALA 63 + H LEU 62 OK 99 100 100 99 2.3-2.7 179=51, 178/177=45, 899/883=43, 901/885=39...(20) H ALA 117 - H LEU 62 far 0 60 0 - 7.8-19.3 H ALA 117 - H LEU 362 far 0 60 0 - 7.8-63.6 H THR 56 - H LEU 62 far 0 92 0 - 7.9-9.2 H HIS 51 - H LEU 62 far 0 99 0 - 8.7-10.3 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 = 0.99: H ALA 61 + H LEU 62 OK 99 100 100 99 2.4-2.8 173=84, 2.9/882=49, 178/176=42, 172/175=31...(21) H GLY 94 - H LEU 62 far 0 92 0 - 9.5-11.1 H GLY 94 - H LEU 362 far 0 92 0 - 9.7-69.7 Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.88: H ALA 61 + H ALA 63 OK 88 99 100 89 3.8-4.3 177/176=51, 3.6/389=42, 8.4/900=13, 2213/897=10...(12) Violated in 20 structures by 0.77 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 3 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 99 100 100 99 2.3-2.7 176=72, 177/178=35, 883/899=34, 885/901=30...(20) H GLN 64 + H ALA 63 OK 96 99 100 96 2.1-2.8 180=69, 911/2.9=41, 907/895=18, 393/2.9=17...(21) H LEU 93 - H ALA 63 far 0 97 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.96: H ALA 63 + H GLN 64 OK 96 99 100 97 2.1-2.8 2.9/911=52, 179=48, 895/907=24, 2.9/393=22...(21) H HIS 51 - H GLN 64 far 0 97 0 - 7.7-9.6 H THR 56 - H GLN 64 far 0 83 0 - 9.5-10.8 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 2.2-2.8 201=58, 931/909=35, 934/911=31, 2352/908=29...(21) H ARG 66 + H GLN 64 OK 55 65 95 89 3.3-4.7 2319/3.6=28, 4.5/201=23, 208=21, 1698/911=17...(19) 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 3 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 - 7.7-11.7 H PHE 50 - HE21 GLN 64 far 0 68 0 - 8.6-12.1 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): 2 out of 4 assignments used, quality = 0.95: HB THR 56 + HE22 GLN 64 OK 94 97 98 99 4.0-5.5 2.1/1770=72, ~1772=61, 2105/923=50, ~919=50...(7) HA THR 56 + HE22 GLN 64 OK 26 65 43 94 4.3-7.2 3.2/1770=59, ~1772=46, ~919=39, 2108/2237=24...(9) HA ALA 55 - HE22 GLN 64 far 0 100 0 - 8.4-10.6 HA ALA 55 - HE22 GLN 364 far 0 100 0 - 9.5-73.5 Violated in 18 structures by 0.28 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 2 out of 3 assignments used, quality = 0.88: HB THR 56 + HE21 GLN 64 OK 67 100 68 100 4.0-6.6 2.1/919=70, 184/1.7=60, 2105/914=56, ~1770=53...(10) HA ALA 61 + HE21 GLN 64 OK 62 63 100 99 2.0-5.1 2349/3.5=59, 2329/912=54, 2330/4.6=42, 6.0/916=31...(14) HA ALA 55 - HE21 GLN 64 far 0 98 0 - 9.6-11.3 Violated in 2 structures by 0.03 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.95: QD PHE 92 + H LEU 62 OK 95 96 100 100 3.4-5.6 2.2/187=71, 147/888=65, 2395/887=54, 106=46...(13) HE22 GLN 59 - H LEU 62 far 2 90 3 - 5.8-8.0 H LEU 96 - H LEU 62 far 0 100 0 - 8.5-11.1 Violated in 11 structures by 0.20 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + H LEU 62 OK 99 99 100 100 2.2-5.3 2.2/186=76, 166/888=67, 158/882=64, 132=54...(17) HD2 HIS 51 - H LEU 62 far 0 83 0 - 9.5-13.0 Violated in 3 structures by 0.04 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 2.9-4.5 907/912=76, 908/3.5=74, 2.9/396=63, 909/4.6=61...(15) H LEU 62 + HE21 GLN 64 OK 80 97 85 97 4.6-6.6 880/3.5=58, 879/912=45, 5.8/917=34, 3.6/185=29...(12) HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 7.8-11.7 Violated in 0 structures by 0.00 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 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 - 6.1-13.5 H ALA 42 - HE22 GLN 71 far 0 100 0 - 7.5-15.9 H ALA 42 - HE22 GLN 371 far 0 100 0 - 9.6-70.5 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 75 + HE22 GLN 71 far 0 92 0 - 7.1-14.6 Violated in 20 structures by 6.39 A. Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 + HE21 GLN 71 far 10 57 18 - 4.9-11.4 HD2 PRO 75 + HE21 GLN 71 far 0 87 0 - 6.4-13.7 Violated in 20 structures by 2.81 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: H TRP 72 + H GLN 71 OK 100 100 100 100 2.3-2.9 225=99, 2341/275=48, 2622/271=31, 2626/272=30...(17) QE PHE 47 - H GLN 71 far 0 87 0 - 5.4-8.7 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 6.2-10.4 HZ2 TRP 72 - H GLN 371 far 0 93 0 - 8.0-61.4 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 4 assignments used, quality = 0.95: H CYS 69 + H ARG 70 OK 95 96 100 99 2.3-3.0 198=84, 986/4.3=37, 984/4.3=37, 200/97=26...(18) H LEU 65 - H ARG 70 far 0 63 0 - 6.1-8.6 H GLY 39 - H ARG 70 far 0 78 0 - 7.4-17.4 H GLY 39 - H ARG 370 far 0 78 0 - 9.4-59.9 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 6 assignments used, quality = 0.94: H GLU 67 + H ARG 70 OK 91 99 95 96 3.5-5.9 3.0/196=65, 199/194=30, 2601/2599=28, 2602/2597=26...(16) QE PHE 47 + H ARG 70 OK 37 95 40 98 2.8-7.4 2.2/97=63, 91/194=51, 311/4.3=47, 316/992=31...(12) HZ2 TRP 72 - H ARG 70 far 2 89 3 - 5.2-10.3 HZ2 TRP 72 - H ARG 370 far 0 89 0 - 6.4-62.1 HH2 TRP 72 - H ARG 70 far 0 90 0 - 6.5-9.8 HH2 TRP 72 - H ARG 370 far 0 90 0 - 7.3-62.9 Violated in 13 structures by 0.26 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.92: HA GLU 67 + H ARG 70 OK 92 97 100 94 3.2-4.8 3.0/195=42, 2481/4.6=39, 2596/4.9=30, 2593/2599=26...(9) HA GLU 76 - H ARG 70 far 0 98 0 - 6.5-12.9 HA2 GLY 39 - H ARG 70 far 0 98 0 - 6.5-15.9 HA2 GLY 39 - H ARG 370 far 0 98 0 - 7.3-59.3 HA LEU 86 - H ARG 70 far 0 96 0 - 9.1-12.0 Violated in 6 structures by 0.28 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.6-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.94: H ARG 70 + H CYS 69 OK 94 95 100 99 2.3-3.0 194=90, 4.3/986=41, 4.3/984=41, 97/200=27...(18) H LEU 73 - H CYS 69 far 2 89 3 - 5.1-8.4 H GLU 41 - H CYS 369 far 0 96 0 - 6.9-61.8 H GLU 41 - H CYS 69 far 0 96 0 - 9.7-13.5 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 6 assignments used, quality = 0.99: H GLU 67 + H CYS 69 OK 94 99 100 95 3.2-4.6 217/959=50, 195/194=30, 3.0/2246=27, 951/987=26...(14) QE PHE 47 + H CYS 69 OK 84 95 90 99 2.4-5.8 91=70, 2.2/200=60, 2.2/86=49, 311/986=47...(13) HZ2 TRP 72 - H CYS 69 far 2 89 3 - 5.0-10.7 HZ2 TRP 72 - H CYS 369 far 0 89 0 - 6.0-63.0 HH2 TRP 72 - H CYS 69 far 0 90 0 - 6.0-9.8 HH2 TRP 72 - H CYS 369 far 0 90 0 - 7.2-63.2 Violated in 3 structures by 0.03 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 100 1.7-5.3 2.2/91=72, 96=57, 301/4.3=48, 3.8/86=45...(12) Violated in 5 structures by 0.11 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 2 out of 3 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 99 2.2-2.8 181=49, 909/931=45, 911/934=39, 908/2352=34...(21) H LEU 62 + H LEU 65 OK 29 93 33 95 4.4-5.4 3.6/207=30, 176/202=30, 887/936=27, 888/2315=26...(17) H LEU 93 - H LEU 65 far 0 100 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 202 from n15no.peaks (7.74, 8.63, 120.45 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 100 3.6-4.6 2.9/934=71, 180/201=60, 904/2315=41, 895/2340=39...(16) H HIS 51 - H LEU 65 far 0 89 0 - 6.3-9.3 H GLU 90 - H LEU 65 far 0 100 0 - 8.4-11.1 Violated in 2 structures by 0.01 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 2 out of 7 assignments used, quality = 0.98: HA LEU 62 + H LEU 65 OK 91 92 100 99 3.0-3.9 3.6/202=44, 147/2315=37, 2293=34, 5.0/934=33...(20) HA ARG 66 + H LEU 65 OK 76 100 88 87 4.9-5.5 5.8=32, 6.3/936=23, 6.3/937=23, 2355/933=23...(10) HD3 PRO 112 - H LEU 65 far 0 97 0 - 7.0-27.5 HD3 PRO 112 - H LEU 365 far 0 97 0 - 7.7-61.5 HA GLU 113 - H LEU 65 far 0 100 0 - 8.6-22.5 HA GLU 113 - H LEU 365 far 0 100 0 - 9.1-58.8 HA3 GLY 110 - H LEU 65 far 0 76 0 - 9.5-29.2 Violated in 2 structures by 0.04 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 98 100 3.9-5.0 2.1/934=67, 2.9/202=50, 3.6/201=46, 2319/4.5=37...(21) HA TYR 52 - H LEU 65 far 0 97 0 - 5.7-9.0 HA PHE 50 - H LEU 65 far 0 60 0 - 6.4-9.0 HD2 PRO 112 - H LEU 65 far 0 81 0 - 8.1-27.3 HD2 PRO 112 - H LEU 365 far 0 81 0 - 8.9-62.0 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 0 97 0 - 6.9-10.7 HD2 PRO 98 - H LEU 365 far 0 65 0 - 8.3-74.4 HA ALA 116 - H LEU 65 far 0 100 0 - 8.7-18.8 HA ALA 116 - H LEU 365 far 0 100 0 - 9.9-61.8 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 3 assignments used, quality = 0.90: HA ALA 61 + H LEU 65 OK 90 90 100 100 2.6-5.4 3665=80, 2330/931=62, 2349/2352=60, 2329/2340=48...(14) HB THR 56 - H LEU 65 far 0 97 0 - 8.3-11.1 HB2 SER 111 - H LEU 65 far 0 98 0 - 9.0-28.3 Violated in 10 structures by 0.23 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.99: H GLN 64 + H ARG 66 OK 99 100 100 99 3.3-4.7 3.6/2319=55, 201/4.5=42, 2.9/213=31, 2390/943=30...(20) H LEU 62 + H ARG 66 OK 36 93 40 98 4.4-6.7 876/2319=45, 886/945=43, 887/946=41, 4.4/948=39...(16) H LEU 93 - H ARG 66 far 0 100 0 - 8.8-10.4 Violated in 6 structures by 0.04 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 2.2-3.0 210=96, 952/941=53, 4.2/942=33, 954/943=24...(22) QE PHE 47 + H ARG 66 OK 45 83 63 88 3.3-5.2 316/944=28, 315/943=26, 319/947=20, 2397/946=15...(13) HH2 TRP 72 - H ARG 66 far 0 98 0 - 8.3-13.3 HZ2 TRP 72 - H ARG 66 far 0 73 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.98: H ARG 66 + H GLU 67 OK 98 99 100 99 2.2-3.0 209=68, 941/952=54, 942/4.2=34, 943/954=25...(22) Violated in 0 structures by 0.00 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 62 + H ARG 66 OK 79 92 95 91 2.6-5.0 4.0/948=25, 5.4/2319=21, 2369/947=19, 203/4.5=16...(18) HD3 PRO 112 - H ARG 66 far 2 97 3 - 4.8-28.4 HD3 PRO 112 - H ARG 366 far 0 97 0 - 5.5-60.0 HA GLU 113 - H ARG 66 far 0 100 0 - 7.1-23.5 HA3 GLY 110 - H ARG 66 far 0 76 0 - 7.2-29.6 HA GLU 113 - H ARG 366 far 0 100 0 - 7.6-58.5 HA LYS 80 - H ARG 66 far 0 99 0 - 8.6-16.9 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.3-3.6 3.6=100 HA LEU 89 - H ARG 66 far 0 100 0 - 6.8-9.7 HA GLN 59 - H ARG 66 far 0 73 0 - 7.4-8.5 HA ALA 116 - H ARG 66 far 0 99 0 - 8.8-19.7 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 6 assignments used, quality = 0.99: HA ALA 63 + H ARG 66 OK 97 100 100 97 3.1-4.1 2319=66, 3.6/208=30, 2422/940=27, 2421/2439=27...(15) HA GLN 64 + H ARG 66 OK 72 90 85 94 4.1-5.3 2.9/208=34, 214/210=26, 5.4/2319=25, 6.2/943=20...(18) HD2 PRO 112 - H ARG 66 far 0 60 0 - 5.8-28.2 HD2 PRO 112 - H ARG 366 far 0 60 0 - 6.5-61.0 HA TYR 52 - H ARG 66 far 0 100 0 - 7.8-11.5 HA ARG 74 - H ARG 66 far 0 63 0 - 8.5-13.6 Violated in 10 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 = 0.98: HA GLN 64 + H GLU 67 OK 91 99 100 93 3.4-4.2 2454/950=38, 2453/2468=35, 2466/951=30, 213/210=21...(16) HA ALA 63 + H GLU 67 OK 81 97 98 86 3.4-5.0 2319/210=42, 2422/949=23, 2.1/953=23, 2421/2434=21...(12) HD2 PRO 112 - H GLU 67 far 0 81 0 - 7.1-30.4 HD2 PRO 112 - H GLU 367 far 0 81 0 - 8.3-59.2 HA ARG 74 - H GLU 67 far 0 83 0 - 8.4-11.9 HA PHE 50 - H GLU 67 far 0 60 0 - 9.2-11.5 HA TYR 52 - H GLU 67 far 0 97 0 - 9.7-13.0 Violated in 1 structures by 0.00 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 2.7-2.9 3.0=100 HA GLU 60 - H GLU 67 far 0 63 0 - 7.5-9.3 HA2 GLY 39 - H GLU 367 far 0 90 0 - 7.8-59.1 HA GLU 76 - H GLU 67 far 0 100 0 - 9.4-16.8 Violated in 0 structures by 0.00 A. Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.83: H LEU 68 + H GLU 67 OK 83 85 100 98 2.1-2.9 963=69, 4.0/951=46, 2477/950=29, 5.2/2468=24...(17) H LEU 89 - H GLU 67 far 0 73 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.7-2.9 3.0=100 HB2 PHE 92 - H CYS 69 far 0 73 0 - 9.2-12.2 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 5 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.9 3.0=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 4.9-9.5 HB3 SER 111 - H GLN 71 far 0 100 0 - 9.4-31.9 HA PRO 112 - H GLN 71 far 0 96 0 - 9.5-30.1 HA ARG 46 - H GLN 71 far 0 97 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.86: HA GLU 67 + H GLN 71 OK 86 89 98 99 3.0-5.6 2481=79, 2.5/2253=67, 196/4.6=47, 5.4/2516=37...(10) HA2 GLY 39 - H GLN 71 far 2 90 3 - 5.2-15.3 HA2 GLY 39 - H GLN 371 far 0 90 0 - 7.4-62.0 HA GLU 76 - H GLN 71 far 0 100 0 - 8.3-12.5 Violated in 12 structures by 0.27 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 4 assignments used, quality = 0.98: H ARG 70 + H GLN 71 OK 91 95 100 97 2.6-3.0 3.3/276=50, 4.6=44, 196/220=28, 2607/285=27...(18) H LEU 73 + H GLN 71 OK 72 89 93 88 3.8-5.6 315/225=42, 319/3.6=30, 751/275=18, 6.2/286=16...(14) H GLU 41 - H GLN 371 far 0 96 0 - 6.3-63.7 H GLU 41 - H GLN 71 far 0 96 0 - 8.1-12.5 Violated in 0 structures by 0.00 A. Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 1.8-2.7 224=100, 3453/3.4=58, 3435/3.6=42, 3450/4.1=37...(23) H ILE 100 - H GLU 399 far 0 100 0 - 5.6-82.6 H ARG 103 - H GLU 99 far 0 98 0 - 5.8-7.6 QE PHE 47 - H GLU 399 far 0 100 0 - 9.1-49.2 H ARG 103 - H GLU 399 far 0 98 0 - 9.4-79.4 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 4 assignments used, quality = 0.99: H GLU 99 + H ILE 100 OK 99 100 100 99 1.8-2.7 223=74, 3.4/3453=48, 3.6/3435=34, 4.1/3450=29...(23) H GLU 99 - H ILE 400 far 0 100 0 - 5.6-82.6 H GLU 99 - H ARG 103 far 0 99 0 - 5.8-7.6 H GLU 99 - H ARG 403 far 0 99 0 - 9.4-79.4 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 2.3-2.9 193=94, 275/2341=46, 271/2622=30, 2628/2626=29...(14) H TYR 52 - H ILE 400 far 0 73 0 - 8.4-75.4 H TYR 52 - H ILE 100 far 0 73 0 - 8.4-12.6 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 14 assignments used, quality = 0.99: H LEU 73 + H TRP 72 OK 90 93 100 97 1.6-3.1 315=66, 4.2/229=28, 4.2/228=28, 289/291=23...(18) H VAL 104 + H ARG 103 OK 86 88 100 97 2.2-3.1 486=70, 3569/3568=28, 3567/4.0=20, 494/495=18...(20) H ARG 70 + H TRP 72 OK 60 90 98 68 3.9-4.5 3.6/247=28, 4.6/225=24, 6.0/2341=13, 989/6.2=11...(8) H VAL 104 - H ILE 100 far 0 83 0 - 5.5-8.4 H GLU 41 - H TRP 372 far 0 92 0 - 5.7-63.3 H GLY 121 - H ARG 103 far 0 88 0 - 6.2-11.9 H GLU 41 - H TRP 72 far 0 92 0 - 6.5-10.5 H VAL 104 - H ARG 403 far 0 88 0 - 7.3-75.9 H GLY 121 - H ARG 403 far 0 88 0 - 7.8-75.7 H ARG 124 - H ARG 403 far 0 65 0 - 8.1-80.3 H ARG 124 - H ILE 100 far 0 60 0 - 8.2-15.4 H GLY 121 - H ILE 100 far 0 83 0 - 8.4-11.6 H VAL 104 - H ILE 400 far 0 83 0 - 8.9-77.0 H ARG 124 - H ARG 103 far 0 65 0 - 9.1-14.4 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.99: HB3 TRP 72 + H TRP 72 OK 99 100 100 99 2.9-3.8 1.8/229=74, 2640=69, 750/315=38, 2633/1652=33...(18) QB TYR 52 - H ILE 100 far 0 75 0 - 6.3-9.5 QB TYR 52 - H ILE 400 far 0 75 0 - 6.6-57.1 HB2 ASP 37 - H TRP 72 far 0 71 0 - 7.0-15.5 HD3 ARG 78 - H TRP 72 far 0 100 0 - 7.2-16.0 QB TYR 52 - H ARG 103 far 0 80 0 - 8.9-12.3 QB TYR 52 - H ARG 403 far 0 80 0 - 9.7-54.2 Violated in 9 structures by 0.13 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.98: HB2 TRP 72 + H TRP 72 OK 98 100 100 99 2.2-3.9 1.8/228=69, 3.9=62, 4.2/315=34, 2635/1652=26...(18) QD ARG 123 - H ILE 100 far 0 90 0 - 4.9-12.7 QD ARG 123 - H ARG 103 far 0 94 0 - 5.2-12.6 Violated in 8 structures by 0.16 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 2 out of 8 assignments used, quality = 0.99: H ALA 102 + H ARG 103 OK 92 98 100 94 2.2-2.8 2.9/242=51, 458=41, 457/454=18, 3.6/244=17...(21) H ALA 102 + H ILE 100 OK 86 96 98 92 3.6-4.6 458=40, 457/4.7=23, 2033/3.6=23, 3497/3.0=21...(20) H GLY 106 - H ARG 103 far 10 99 10 - 4.3-6.5 H ALA 102 - H ILE 400 far 0 96 0 - 5.4-80.9 H LEU 84 - H TRP 72 far 0 63 0 - 6.5-9.3 H ALA 102 - H ARG 403 far 0 98 0 - 7.7-77.6 H GLY 106 - H ARG 403 far 0 99 0 - 8.1-74.2 H GLY 106 - H ILE 100 far 0 97 0 - 9.2-12.0 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 10 assignments used, quality = 0.98: H GLN 101 + H ILE 100 OK 92 95 100 97 2.1-2.8 454=44, 474/3.0=34, 3494/235=24, 1677/4.0=23...(21) H GLN 101 + H ARG 103 OK 78 92 95 90 3.8-4.4 454=39, 1793/242=28, 457/4.6=19, 2.9/244=16...(17) H GLN 101 - H ILE 400 far 0 95 0 - 4.5-79.6 H LEU 68 - H TRP 72 far 0 90 0 - 6.4-8.0 H GLN 101 - H ARG 403 far 0 92 0 - 7.6-76.3 H ALA 116 - H ARG 103 far 0 98 0 - 8.1-13.6 H GLY 127 - H ARG 103 far 0 79 0 - 8.2-19.8 H LEU 89 - H TRP 72 far 0 90 0 - 9.1-12.5 H GLN 59 - H ARG 103 far 0 79 0 - 9.6-16.2 H GLN 59 - H ILE 100 far 0 83 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 2.95 A): 7 out of 34 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 97 98 100 99 1.7-3.8 2.1/235=46, 1617/3.0=43, 4.0=40, 3.2/233=36...(31) QD1 ILE 100 + H ILE 100 OK 96 97 100 99 1.4-4.0 2.1/233=48, 2.1/3492=40, 2732/3.0=37, 3.2/235=32...(30) QQG VAL 104 + H ARG 103 OK 69 81 88 97 2.9-4.5 2.9/486=45, 3578/3.0=28, 3.6/495=25, 1586/3.6=21...(25) QG2 ILE 100 + H ARG 103 OK 60 96 73 87 2.8-5.5 1676/486=20, 3.2/238=19, 1674=18, 1677/231=15...(20) QD1 LEU 122 + H ARG 103 OK 30 75 73 55 2.6-9.0 4007/3560=16, 3994=11, 3559/3.0=9, 3543/3568=7...(12) QD1 ILE 100 + H ARG 103 OK 21 94 30 74 2.9-5.9 3488=18, 2732/238=17, 3.0/1674=14, 3489/454=11...(16) QD1 LEU 122 + H ILE 100 OK 20 78 58 45 3.2-8.2 4005/3.0=17, 3994=10, 4013/3492=7, 2720/233=5...(11) ?HB3 LEU 73 - H TRP 72 poor 19 89 55 39 3.6-5.9 224/5.9=21, 1004/291=19, 259/7.5=5 QD2 LEU 122 - H ILE 100 far 8 76 10 - 3.1-10.4 QD2 LEU 122 - H ARG 103 far 7 73 10 - 3.2-10.9 HB3 LEU 96 - H ILE 400 far 3 60 5 - 1.8-77.7 HB3 LEU 96 - H ILE 100 far 3 60 5 - 4.3-6.9 QD1 ILE 100 - H ILE 400 far 2 97 3 - 3.4-50.6 QG2 ILE 100 - H ARG 403 far 2 96 3 - 3.3-47.0 QD1 LEU 122 - H ILE 400 far 2 78 3 - 4.1-47.4 QD1 LEU 122 - H ARG 403 far 2 75 3 - 3.7-47.5 QG2 ILE 100 - H ILE 400 far 0 98 0 - 4.5-49.0 QD2 LEU 122 - H ARG 403 far 0 73 0 - 4.6-49.7 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.6-7.4 QD1 ILE 100 - H ARG 403 far 0 94 0 - 4.6-49.7 QQG VAL 104 - H ARG 403 far 0 81 0 - 5.4-28.2 QD2 LEU 86 - H TRP 72 far 0 90 0 - 5.5-8.5 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.6-8.4 HB3 LEU 96 - H ARG 403 far 0 57 0 - 5.7-74.4 QG2 VAL 77 - H TRP 72 far 0 89 0 - 5.8-12.8 QD2 LEU 118 - H ARG 103 far 0 70 0 - 5.9-10.3 QQG VAL 104 - H ILE 400 far 0 85 0 - 6.1-30.7 QD2 LEU 122 - H ILE 400 far 0 76 0 - 6.3-49.6 QD2 LEU 118 - H ARG 403 far 0 70 0 - 6.7-42.7 QD2 LEU 118 - H ILE 100 far 0 73 0 - 7.2-10.9 QG1 VAL 77 - H TRP 72 far 0 83 0 - 7.3-13.2 QD2 LEU 86 - H TRP 372 far 0 90 0 - 7.5-31.2 QG1 VAL 88 - H TRP 72 far 0 77 0 - 8.1-10.2 QD2 LEU 118 - H ILE 400 far 0 73 0 - 9.3-43.3 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 1.8-4.2 3490=70, 1.8/3492=62, 424/3.0=50, 2.9/235=49...(26) HG13 ILE 100 - H ARG 403 far 5 98 5 - 3.8-78.0 HG13 ILE 100 - H ILE 400 far 2 100 3 - 3.8-79.7 HG13 ILE 100 - H ARG 103 far 2 98 3 - 4.3-7.0 HG3 LYS 80 - H TRP 72 far 0 89 0 - 7.8-14.9 Violated in 18 structures by 0.35 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 2 out of 5 assignments used, quality = 0.97: QD1 LEU 96 + H ILE 100 OK 85 92 93 100 3.7-6.2 1609/4.0=70, 3463/4.0=48, 3468/3492=46, 3470/233=43...(21) QD1 LEU 96 + H ARG 103 OK 82 89 93 100 3.9-7.0 725/486=64, 1220/495=46, 3591/5.6=43, 1212/4.6=40...(17) QD1 LEU 96 - H ARG 403 far 9 89 10 - 4.6-44.9 QD1 LEU 96 - H ILE 400 far 7 92 8 - 2.1-47.7 Violated in 5 structures by 0.20 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 2 out of 26 assignments used, quality = 0.98: HB ILE 100 + H ILE 100 OK 98 100 100 98 2.2-3.7 4.0=38, 2.9/233=37, 2.9/3492=32, 2.1/1674=20...(29) HG2 ARG 103 + H ARG 103 OK 33 87 40 96 2.1-4.6 1.8/3562=38, 3.0/3568=35, 2.5/3560=29, 3.0/3566=28...(19) HB ILE 100 - H ARG 103 far 5 99 5 - 4.3-5.7 HG2 ARG 103 - H ILE 100 far 2 90 3 - 4.2-8.9 HG LEU 87 - H TRP 72 far 0 87 0 - 4.4-8.2 HG2 ARG 123 - H ARG 103 far 0 98 0 - 4.9-12.8 HB ILE 100 - H ILE 400 far 0 100 0 - 4.9-80.1 HG LEU 84 - H TRP 72 far 0 90 0 - 5.1-11.1 HG2 ARG 123 - H ILE 100 far 0 100 0 - 5.2-13.6 HB ILE 100 - H ARG 403 far 0 99 0 - 6.1-76.8 HB3 ARG 74 - H TRP 72 far 0 71 0 - 6.2-7.8 HG2 ARG 103 - H ARG 403 far 0 87 0 - 6.3-74.8 HG2 ARG 103 - H ILE 400 far 0 90 0 - 6.5-75.1 HB3 GLU 41 - H TRP 372 far 0 67 0 - 6.6-65.8 HG LEU 86 - H TRP 372 far 0 84 0 - 7.6-57.0 HG LEU 86 - H TRP 72 far 0 84 0 - 7.9-11.5 HG LEU 87 - H TRP 372 far 0 87 0 - 8.0-57.9 HB3 GLU 41 - H TRP 72 far 0 67 0 - 8.1-12.5 HG3 PRO 112 - H TRP 72 far 0 89 0 - 8.3-32.2 HB3 GLU 53 - H ILE 100 far 0 68 0 - 8.5-14.9 HB3 ARG 124 - H ARG 403 far 0 83 0 - 8.9-81.5 HB3 ARG 124 - H ILE 100 far 0 87 0 - 9.3-18.0 HG2 GLN 91 - H ILE 400 far 0 81 0 - 9.5-69.9 HB3 ARG 124 - H ARG 103 far 0 83 0 - 9.8-17.2 HG2 ARG 123 - H ARG 403 far 0 98 0 - 9.9-80.2 HG2 GLN 91 - H TRP 72 far 0 67 0 - 10.0-13.9 Violated in 5 structures by 0.10 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 3 out of 13 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 2.0-3.9 1.8/233=59, 3492=56, 2.9/235=40, 3482/3.0=38...(28) QB ALA 43 + H TRP 72 OK 30 51 73 80 2.9-6.6 1652=35, 1632/3.0=30, 1628/2632=22, 2633/3.9=13...(10) QG ARG 74 + H TRP 72 OK 28 89 43 73 3.6-7.5 286/193=27, 1265/2671=25, 4.1/291=23, 6.2/315=9...(10) HG12 ILE 100 - H ILE 400 far 5 100 5 - 4.1-78.7 HB3 LEU 122 - H ARG 403 far 2 93 3 - 3.0-77.5 HG12 ILE 100 - H ARG 103 far 0 98 0 - 4.8-7.3 HB3 LEU 122 - H ILE 100 far 0 96 0 - 4.8-11.3 HB3 LEU 122 - H ARG 103 far 0 93 0 - 4.9-12.4 HG12 ILE 100 - H ARG 403 far 0 98 0 - 5.0-78.7 QB ALA 43 - H TRP 372 far 0 51 0 - 5.7-38.3 QG ARG 66 - H TRP 72 far 0 85 0 - 6.2-9.8 HB3 LEU 122 - H ILE 400 far 0 96 0 - 6.4-77.5 Violated in 3 structures by 0.04 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 9 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.6-2.9 3.0=100 HA ILE 100 + H ARG 103 OK 89 98 98 94 2.7-4.2 3496=27, 3455/4.0=26, 737/486=24, 3549/3562=21...(19) HD2 PRO 75 - H TRP 72 far 0 78 0 - 4.9-8.3 HA ILE 100 - H ARG 403 far 0 98 0 - 5.3-78.4 HA ILE 100 - H ILE 400 far 0 100 0 - 6.3-79.0 HA PHE 92 - H ILE 400 far 0 78 0 - 7.6-72.4 HB3 SER 111 - H ARG 103 far 0 77 0 - 9.4-17.6 HA GLU 90 - H ARG 403 far 0 73 0 - 9.7-65.4 HB3 SER 79 - H TRP 72 far 0 73 0 - 9.7-13.8 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 18 assignments used, quality = 0.99: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.7-2.9 3.0=97, 3.0/3568=36, 3.6/486=34, 3.0/3566=29...(15) HA GLU 99 + H ILE 100 OK 83 87 100 95 3.4-3.5 3.6=55, 2.5/3453=36, 3.0/224=34, 1411/4.3=22...(18) HA PRO 98 + H ILE 100 OK 30 97 35 88 3.8-4.9 3.6/224=29, 3435=21, 3438/4.7=19, 5.2/3453=15...(20) HA PRO 98 - H ILE 400 far 2 97 3 - 3.1-81.3 HA GLU 99 - H ARG 103 far 0 90 0 - 4.4-6.8 HA PRO 98 - H ARG 103 far 0 99 0 - 5.5-7.5 HA PRO 98 - H ARG 403 far 0 99 0 - 6.2-78.0 HA LEU 118 - H ARG 103 far 0 71 0 - 6.4-11.6 HA ARG 103 - H ILE 100 far 0 89 0 - 6.4-8.2 HA GLU 99 - H ILE 400 far 0 87 0 - 6.7-82.3 HA ARG 103 - H ARG 403 far 0 92 0 - 7.8-75.6 HA LEU 118 - H ARG 403 far 0 71 0 - 8.2-72.6 HA LEU 118 - H ILE 100 far 0 68 0 - 8.4-12.5 HA GLU 99 - H ARG 403 far 0 90 0 - 9.1-81.3 HA GLU 76 - H TRP 72 far 0 60 0 - 9.2-11.7 HA ARG 103 - H ILE 400 far 0 89 0 - 9.4-76.3 HA LEU 86 - H TRP 372 far 0 68 0 - 9.5-58.0 HA LEU 86 - H TRP 72 far 0 68 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 3 out of 14 assignments used, quality = 1.00: QD ARG 103 + H ARG 103 OK 99 99 100 99 1.9-4.4 3560=51, 3.3/3568=46, 445/3.0=44, 2.5/3562=43...(22) HD3 PRO 97 + H ILE 100 OK 74 99 78 97 3.5-5.9 3378/4.0=32, 3.0/3416=28, 228/56=27, 2.3/3419=22...(21) HA LEU 73 + H TRP 72 OK 72 95 83 92 4.4-5.0 3.0/315=42, 3.6/291=32, 1783/1341=25, 5.3/2671=19...(15) HD2 ARG 70 - H TRP 72 poor 16 90 25 70 4.4-7.2 274/193=30, 2606/291=20, 2592/3.6=13, 2578/6.8=12...(9) QD ARG 103 - H ILE 100 far 7 97 8 - 4.4-8.5 HD3 PRO 97 - H ILE 400 far 5 99 5 - 4.3-79.1 QD ARG 103 - H ARG 403 far 0 99 0 - 5.3-54.3 HD3 PRO 97 - H ARG 103 far 0 100 0 - 6.6-9.4 QD ARG 124 - H ARG 403 far 0 89 0 - 7.0-59.9 QD ARG 103 - H ILE 400 far 0 97 0 - 7.1-54.9 HD3 PRO 97 - H ARG 403 far 0 100 0 - 7.5-75.9 QD ARG 46 - H TRP 72 far 0 82 0 - 8.1-11.2 QD ARG 124 - H ARG 103 far 0 89 0 - 9.5-15.5 QD ARG 124 - H ILE 100 far 0 85 0 - 9.9-17.9 Violated in 11 structures by 0.13 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 30 assignments used, quality = 0.00: QB ARG 70 + H TRP 72 far 8 60 13 - 4.0-4.7 HB3 GLN 101 + H ARG 103 far 2 100 3 - 4.3-5.4 HB3 GLN 101 + H ILE 400 far 2 99 3 - 4.1-77.6 HB3 GLN 101 + H ILE 100 far 0 99 0 - 4.4-6.0 HG LEU 122 + H ILE 100 far 0 83 0 - 4.7-11.6 HB VAL 104 + H ARG 103 far 0 95 0 - 4.7-6.5 HG LEU 122 + H ARG 103 far 0 87 0 - 4.9-11.7 QB ARG 123 + H ILE 100 far 0 77 0 - 5.0-12.7 HG LEU 122 + H ARG 403 far 0 87 0 - 5.6-78.5 HB3 GLN 101 + H ARG 403 far 0 100 0 - 6.1-74.2 HB VAL 104 + H ILE 100 far 0 92 0 - 6.1-10.3 HB2 LEU 93 + H ARG 103 far 0 78 0 - 6.2-13.1 HG LEU 118 + H ARG 103 far 0 87 0 - 6.2-11.0 HB2 LEU 93 + H ARG 403 far 0 78 0 - 6.2-69.5 QB ARG 123 + H ARG 103 far 0 81 0 - 6.4-12.3 QB ARG 46 + H TRP 72 far 0 55 0 - 6.8-10.6 HG LEU 118 + H ARG 403 far 0 87 0 - 7.1-72.8 HG LEU 122 + H ILE 400 far 0 83 0 - 7.1-78.4 HB2 LEU 93 + H ILE 400 far 0 75 0 - 7.3-72.9 HB2 LEU 93 + H ILE 100 far 0 75 0 - 7.8-12.2 QB ARG 123 + H ARG 403 far 0 81 0 - 7.9-62.0 HB3 PRO 126 + H ARG 103 far 0 60 0 - 8.1-19.4 HG LEU 118 + H ILE 100 far 0 83 0 - 8.3-11.4 HB2 LEU 65 + H TRP 72 far 0 93 0 - 8.6-12.4 HB2 GLU 53 + H ILE 100 far 0 77 0 - 8.8-15.0 HB VAL 104 + H ARG 403 far 0 95 0 - 8.8-73.3 HB3 GLU 125 + H ILE 100 far 0 85 0 - 9.2-19.1 HB3 PRO 126 + H ARG 403 far 0 60 0 - 9.4-79.6 HB3 GLU 125 + H ARG 103 far 0 89 0 - 9.4-19.5 HB3 PRO 126 + H ILE 100 far 0 57 0 - 9.8-20.4 Violated in 20 structures by 1.04 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 11 assignments used, quality = 0.95: QB ALA 102 + H ARG 103 OK 95 100 100 95 2.7-3.1 1794=61, 3558/3.0=25, 2.9/230=24, 1218/495=18...(20) QB ALA 102 - H ILE 100 poor 20 98 20 - 4.0-5.5 HB3 LEU 118 - H ARG 103 far 0 76 0 - 4.9-11.7 QB ALA 102 - H ILE 400 far 0 98 0 - 5.4-50.7 QB ALA 102 - H ARG 403 far 0 100 0 - 6.3-49.5 HB3 LEU 118 - H ARG 403 far 0 76 0 - 6.7-73.1 QB ALA 42 - H TRP 72 far 0 95 0 - 6.8-10.9 HB3 LEU 118 - H ILE 100 far 0 73 0 - 7.0-11.9 QB ALA 55 - H ILE 100 far 0 95 0 - 8.3-14.2 QB ALA 42 - H TRP 372 far 0 95 0 - 8.6-39.5 Violated in 5 structures by 0.05 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 2 out of 11 assignments used, quality = 0.97: QG GLU 99 + H ILE 100 OK 93 93 100 99 1.8-3.4 2.1/3453=62, 4.3=56, 1411/3.6=47, 2230/3492=41...(22) HG2 GLN 101 + H ILE 100 OK 58 78 80 92 2.8-6.9 4109/4.7=24, 2.9/3532=23, 2.9/3529=20, 1.8/4102=18...(18) HG2 GLN 101 - H ARG 103 far 6 75 8 - 4.5-6.6 QG GLU 99 - H ARG 103 far 5 90 5 - 4.4-6.9 HG2 GLN 101 - H ILE 400 far 2 78 3 - 3.8-78.8 HB2 LEU 87 - H TRP 72 far 1 58 3 - 4.9-8.8 QG GLU 99 - H ILE 400 far 0 93 0 - 5.8-60.8 HG2 GLN 101 - H ARG 403 far 0 75 0 - 6.4-75.6 HG2 GLU 67 - H TRP 72 far 0 65 0 - 6.7-8.9 QG GLU 99 - H ARG 403 far 0 90 0 - 7.3-60.6 HB VAL 88 - H TRP 72 far 0 49 0 - 7.4-11.8 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 = 0.99: HA GLN 101 + H ARG 103 OK 96 97 100 99 3.3-4.5 3526/486=42, 4.8/242=41, 2.9/454=33, 3522=31...(21) HA GLN 101 + H ILE 100 OK 86 94 93 99 4.7-5.4 2.9/231=39, 3522=31, 3.6/230=29, 3433/3435=28...(21) HA GLN 101 - H ARG 403 far 2 97 3 - 5.2-74.6 HA GLN 101 - H ILE 400 far 2 94 3 - 4.0-77.9 HD3 PRO 109 - H ARG 103 far 0 65 0 - 6.2-11.5 HD3 PRO 109 - H ILE 100 far 0 62 0 - 9.7-13.7 Violated in 10 structures by 0.06 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 3 out of 26 assignments used, quality = 0.99: HD3 PRO 98 + H ILE 100 OK 88 94 98 97 3.2-5.4 3.6/3435=39, 3.8/3416=35, 5.6/224=31, 2.3/3418=28...(18) HD2 PRO 97 + H ILE 100 OK 84 97 88 99 3.7-6.2 3.0/3416=41, 3375/3492=40, 2.3/3419=34, 2.3/3418=31...(18) HA VAL 104 + H ARG 103 OK 57 65 88 99 4.8-5.5 3.0/486=74, 3.6/495=44, ~3578=34, 5.8=32...(18) HD2 PRO 97 - H ILE 400 far 5 97 5 - 3.8-78.9 HA GLU 54 - H ILE 100 far 5 97 5 - 4.9-12.7 HD3 PRO 98 - H ILE 400 far 2 94 3 - 4.4-82.1 HD2 PRO 40 - H TRP 72 far 2 72 3 - 5.3-11.3 HA ARG 66 - H TRP 72 far 0 65 0 - 5.8-8.5 HD2 PRO 40 - H TRP 372 far 0 72 0 - 5.9-61.1 QA GLY 128 - H ARG 103 far 0 93 0 - 6.3-19.7 HD2 PRO 97 - H ARG 103 far 0 99 0 - 6.5-9.0 HA GLU 54 - H ILE 400 far 0 97 0 - 7.8-81.1 HD3 PRO 58 - H ILE 100 far 0 96 0 - 7.9-14.3 HA VAL 104 - H ILE 100 far 0 62 0 - 8.0-11.1 HD3 PRO 98 - H ARG 103 far 0 97 0 - 8.0-9.8 HD3 PRO 58 - H ARG 103 far 0 98 0 - 8.2-14.7 HA GLU 54 - H ARG 103 far 0 99 0 - 8.2-16.1 HA GLU 81 - H TRP 72 far 0 91 0 - 8.3-13.8 QA GLY 128 - H ILE 100 far 0 90 0 - 8.6-20.3 HD3 PRO 58 - H ILE 400 far 0 96 0 - 8.9-77.8 HD2 PRO 97 - H ARG 403 far 0 99 0 - 8.9-75.7 HA VAL 104 - H ARG 403 far 0 65 0 - 9.2-73.8 HA3 GLY 110 - H ARG 103 far 0 100 0 - 9.2-16.1 HD3 PRO 112 - H TRP 72 far 0 78 0 - 9.3-32.8 HD3 PRO 98 - H ARG 403 far 0 97 0 - 9.6-79.0 HD2 PRO 126 - H ARG 103 far 0 100 0 - 9.7-17.8 Violated in 6 structures by 0.04 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 2 out of 8 assignments used, quality = 0.89: HB2 PRO 97 + H ILE 100 OK 77 77 100 100 2.6-3.3 3416=45, 3393/4.0=40, 2.3/3419=37, 3395/233=36...(20) HB2 CYS 69 + H TRP 72 OK 50 95 68 79 4.6-6.0 3.0/247=55, 7.6/193=16, 4.3/226=13, 8.2/2632=13...(10) HD3 ARG 44 - H TRP 72 far 5 94 5 - 4.7-9.5 HD3 ARG 44 - H TRP 372 far 2 94 3 - 5.3-63.8 HB2 PRO 97 - H ILE 400 far 2 77 3 - 4.4-82.0 HG2 MET 83 - H TRP 72 far 0 92 0 - 6.1-9.2 HB2 PRO 97 - H ARG 103 far 0 81 0 - 6.7-8.2 HB2 PRO 97 - H ARG 403 far 0 81 0 - 9.3-78.8 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.96: HA CYS 69 + H TRP 72 OK 96 100 100 97 3.2-4.2 2553/228=45, 2638/229=35, 2538=30, 2537/5.9=26...(14) HD2 ARG 66 - H TRP 72 far 0 76 0 - 8.1-12.8 HB2 PHE 92 - H ILE 400 far 0 85 0 - 8.6-72.6 HB2 PHE 92 - H ARG 103 far 0 90 0 - 9.3-15.1 HB2 PHE 92 - H ARG 403 far 0 90 0 - 9.8-69.3 Violated in 4 structures by 0.04 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 3 out of 9 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 55 63 100 88 5.0-5.0 5.0=55, 207/262=23, 325/5.3=18, ~119=18...(12) H TRP 72 + HE1 TRP 72 OK 35 73 53 90 3.5-6.8 ~50=36, 1652/258=31, 2640/5.2=31, 229/5.2=28...(12) QE PHE 47 - HE1 TRP 72 poor 9 100 43 22 3.5-10.0 312/253=8, 1833/1836=6, 1843/251=3, 1926/261=3...(6) HH2 TRP 72 - HE1 TRP 372 far 3 63 5 - 4.2-61.1 QE PHE 47 - HE1 TRP 372 far 2 100 3 - 3.7-44.7 HZ2 TRP 72 - HE1 TRP 372 far 0 100 0 - 5.9-61.8 H GLU 67 - HE1 TRP 72 far 0 87 0 - 7.7-13.6 H TRP 72 - HE1 TRP 372 far 0 73 0 - 8.5-61.4 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 6 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 - 4.3-11.2 HZ PHE 47 - HE1 TRP 372 far 2 100 3 - 5.2-61.3 H LEU 86 - HE1 TRP 72 far 0 95 0 - 6.1-10.5 H LEU 86 - HE1 TRP 372 far 0 95 0 - 6.5-56.7 HD1 TRP 72 - HE1 TRP 372 far 0 100 0 - 8.7-63.5 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 = 0.32: HA LEU 87 + HE1 TRP 72 OK 32 85 38 100 3.6-10.5 3.0/252=78, 121/2.8=77, 120/5.0=64, 5.4/255=44...(8) HA LEU 87 - HE1 TRP 372 far 6 85 8 - 3.9-60.3 HA PRO 38 - HE1 TRP 72 far 2 99 3 - 2.7-14.3 Violated in 19 structures by 1.96 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 3 out of 7 assignments used, quality = 0.99: HB3 TRP 72 + HE1 TRP 72 OK 93 93 100 99 4.8-5.2 5.2=72, ~50=50, 220/2.6=44, 2633/258=41...(14) QB PRO 40 + HE1 TRP 72 OK 73 95 78 99 1.9-6.6 1567/2.6=68, ~221=59, ~51=58, ~222=53...(12) HA ARG 44 + HE1 TRP 72 OK 65 90 73 99 2.0-8.7 3.0/256=49, 3.9/263=47, ~54=44, 4.5/258=41...(14) QB PRO 40 - HE1 TRP 372 far 2 95 3 - 6.1-41.9 HA ARG 44 - HE1 TRP 372 far 2 90 3 - 3.8-65.5 HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 6.5-18.0 HB3 TRP 72 - HE1 TRP 372 far 0 93 0 - 7.4-62.0 Violated in 0 structures by 0.00 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 1 out of 7 assignments used, quality = 0.38: HB2 LEU 87 + HE1 TRP 72 OK 38 57 68 98 3.3-9.7 3.0/250=57, ~192=42, ~121=40, 3.0/264=39...(12) HB2 LEU 87 - HE1 TRP 372 far 3 57 5 - 4.4-61.5 HG2 GLU 41 - HE1 TRP 72 far 2 85 3 - 5.6-11.3 HB VAL 88 - HE1 TRP 72 far 0 68 0 - 6.7-13.6 HG2 GLU 41 - HE1 TRP 372 far 0 85 0 - 7.1-61.7 HB VAL 88 - HE1 TRP 372 far 0 68 0 - 9.3-57.4 HG3 GLU 76 - HE1 TRP 72 far 0 95 0 - 9.5-16.6 Violated in 12 structures by 1.17 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 2 out of 7 assignments used, quality = 0.85: HD3 ARG 44 + HE1 TRP 72 OK 72 78 93 100 2.9-6.7 ~185=55, 3.0/263=54, 1836=51, 186/2.8=45...(14) HB2 CYS 69 + HE1 TRP 72 OK 45 92 55 89 1.5-9.4 ~188=58, ~2537=41, 186/2.8=18, ~2549=10...(14) HG2 MET 83 - HE1 TRP 72 far 10 98 10 - 4.6-10.3 HD3 ARG 44 - HE1 TRP 372 far 4 78 5 - 3.9-63.3 HB2 CYS 69 - HE1 TRP 372 far 2 92 3 - 5.5-61.7 HB3 PHE 50 - HE1 TRP 72 far 0 63 0 - 8.3-16.7 HG2 MET 83 - HE1 TRP 372 far 0 98 0 - 9.5-58.8 Violated in 4 structures by 0.13 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 1 out of 7 assignments used, quality = 0.25: HB3 LEU 86 + HE1 TRP 72 OK 25 99 25 100 4.6-9.9 191/2.8=86, 3065/262=50, 3.1/259=43, ~3081=41...(16) HB3 LEU 86 - HE1 TRP 372 far 5 99 5 - 4.0-58.9 ?HB3 LEU 73 - HE1 TRP 72 lone 3 83 83 4 2.7-6.8 3051/259=3 HB3 LEU 65 - HE1 TRP 72 far 0 100 0 - 6.6-14.6 HB3 LEU 89 - HE1 TRP 72 far 0 97 0 - 9.1-15.5 HB3 LEU 89 - HE1 TRP 372 far 0 97 0 - 9.5-54.3 Violated in 19 structures by 2.43 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 1 out of 9 assignments used, quality = 0.84: HB2 ARG 44 + HE1 TRP 72 OK 84 89 95 99 2.2-7.1 2.9/263=65, 3.9/1836=54, ~199=49, 1.8/261=40...(14) HB3 LEU 68 - HE1 TRP 72 poor 12 100 43 29 4.3-12.6 7.0/253=13, ~53=9, 2524/7.5=5, 1152/251=3 HB3 ARG 78 - HE1 TRP 72 far 2 98 3 - 5.9-16.9 HB2 ARG 44 - HE1 TRP 372 far 2 89 3 - 4.9-65.0 ?HB3 LEU 73 - HE1 TRP 72 lone 2 60 88 4 2.7-6.8 1645/264=3 HB3 LYS 80 - HE1 TRP 72 far 0 81 0 - 6.9-15.2 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 7.4-10.9 HB3 LEU 68 - HE1 TRP 372 far 0 100 0 - 8.2-68.0 Violated in 7 structures by 0.35 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 11 assignments used, quality = 0.92: QB ALA 43 + HE1 TRP 72 OK 92 99 93 100 3.4-8.0 223/2.6=98, 2633/5.2=55, 125/5.3=49, 2635/5.2=49...(13) QG ARG 74 - HE1 TRP 72 poor 12 60 20 - 3.1-10.1 QG ARG 48 - HE1 TRP 72 poor 6 100 23 27 5.7-13.0 1988/2.8=11, 1988/5.0=10, 1825/261=4, 1824/263=4 QB ALA 43 - HE1 TRP 372 far 2 99 3 - 3.1-36.5 QG ARG 48 - HE1 TRP 372 far 2 100 3 - 6.2-46.2 ?HB3 LEU 73 - HE1 TRP 72 lone 1 46 88 3 2.7-6.8 HG LEU 45 - HE1 TRP 372 far 0 100 0 - 7.0-68.1 QG ARG 66 - HE1 TRP 72 far 0 73 0 - 7.2-13.8 HG2 LYS 80 - HE1 TRP 72 far 0 99 0 - 7.5-16.4 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 7.7-12.4 Violated in 13 structures by 0.47 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 2 out of 8 assignments used, quality = 0.98: QD2 LEU 86 + HE1 TRP 72 OK 94 100 95 100 3.3-6.8 193/2.8=56, 3052/252=50, 3.1/255=48, ~3081=41...(15) ?HB3 LEU 73 + HE1 TRP 72 OK 69 100 73 95 2.7-6.8 224/2.6=93, 193/2.8=20, 2564/253=5, 232/7.5=2 QD2 LEU 86 - HE1 TRP 372 far 5 100 5 - 4.9-31.2 QG2 VAL 77 - HE1 TRP 72 far 2 99 3 - 2.6-13.3 QG1 VAL 77 - HE1 TRP 72 far 2 98 3 - 3.4-13.9 QG1 VAL 88 - HE1 TRP 72 far 0 95 0 - 6.8-12.2 QG1 VAL 88 - HE1 TRP 372 far 0 95 0 - 8.6-31.3 Violated in 12 structures by 0.28 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.85: ?HB3 LEU 73 + HE1 TRP 72 OK 66 91 75 97 2.7-6.8 225/2.6=96, 194/2.8=23 QD1 LEU 86 + HE1 TRP 72 OK 55 92 60 100 3.7-8.5 3081/2.8=59, 3068/262=51, 3.1/255=49, 2.1/259=44...(16) QD1 LEU 86 - HE1 TRP 372 far 2 92 3 - 4.9-31.9 Violated in 12 structures by 0.51 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 73 + HE1 TRP 72 OK 96 98 98 100 2.0-6.2 2.1/262=70, ~227=53, ~198=53, ~225=44...(28) HB3 ARG 44 + HE1 TRP 72 OK 89 100 90 100 1.6-7.5 1.8/256=60, 2.9/263=56, 3.9/1836=46, ~199=41...(20) ?HB3 LEU 73 - HE1 TRP 72 poor 14 41 80 42 2.7-6.8 1777/262=19, 226/2.6=6, 755/7.5=6, 195/2.8=6...(7) QD1 LEU 73 - HE1 TRP 372 far 5 98 5 - 4.8-34.5 HB3 ARG 44 - HE1 TRP 372 far 2 100 3 - 4.0-64.0 QD2 LEU 62 - HE1 TRP 72 far 0 100 0 - 8.7-14.7 Violated in 1 structures by 0.03 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 1.7-5.3 1791=95, 198/2.8=86, 227/2.6=85, 207/5.0=57...(24) QD2 LEU 73 - HE1 TRP 372 far 5 100 5 - 5.5-33.4 Violated in 1 structures by 0.01 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.85: HG3 ARG 44 + HE1 TRP 72 OK 85 100 85 100 2.3-8.8 199/2.8=88, 3.0/1836=67, 2.9/256=63, ~185=53...(17) HG3 ARG 44 - HE1 TRP 372 far 7 100 8 - 2.2-62.9 Violated in 8 structures by 0.65 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 2 out of 15 assignments used, quality = 0.64: HG LEU 87 + HE1 TRP 72 OK 55 85 65 99 1.5-8.1 3.0/252=70, ~192=58, 4.3/250=49, 3132/262=42...(13) HG LEU 86 + HE1 TRP 72 OK 20 90 23 100 4.7-8.8 2.9/255=59, ~3081=50, 2.1/259=49, ~191=47...(17) HB2 LEU 86 - HE1 TRP 72 poor 18 71 25 - 4.7-9.9 QE MET 83 - HE1 TRP 72 poor 13 90 23 65 1.9-9.9 2937/262=52, 1635/261=24, 3055/260=4 HG LEU 84 - HE1 TRP 72 far 8 60 13 - 5.0-12.6 HB2 LEU 86 - HE1 TRP 372 far 5 71 8 - 4.0-58.8 HB3 ARG 74 - HE1 TRP 72 far 5 99 5 - 1.7-10.9 HG LEU 87 - HE1 TRP 372 far 4 85 5 - 1.9-60.3 HB3 GLU 41 - HE1 TRP 72 far 2 99 3 - 5.3-11.0 HB3 GLU 41 - HE1 TRP 372 far 2 99 3 - 5.6-63.3 QB ARG 48 - HE1 TRP 72 far 2 99 3 - 6.3-12.4 HG2 ARG 78 - HE1 TRP 72 far 2 81 3 - 5.9-17.4 HG LEU 86 - HE1 TRP 372 far 0 90 0 - 6.6-56.6 QB ARG 48 - HE1 TRP 372 far 0 99 0 - 7.4-47.7 HG LEU 84 - HE1 TRP 372 far 0 60 0 - 9.7-60.4 Violated in 8 structures by 0.51 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 3.4-3.6 3.5=100 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 5.8-12.6 QB PRO 40 - HE22 GLN 371 far 0 76 0 - 7.0-48.0 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 7.7-11.5 Violated in 0 structures by 0.00 A. Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-2.5 3.5=100 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 5.6-11.9 QB PRO 40 - HE21 GLN 371 far 0 76 0 - 6.1-46.5 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 7.2-11.0 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 3.5-4.0 3.5=100 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 5 assignments used, quality = 1.00: HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 2.4-5.4 270/1.7=81, 1.8/2471=64, 2467=62, ~2473=52...(9) HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 5.6-21.5 HG2 PRO 40 - HE22 GLN 371 far 0 96 0 - 5.7-66.0 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 8.3-11.1 HG2 PRO 40 - HE22 GLN 71 far 0 96 0 - 8.3-15.9 Violated in 11 structures by 0.24 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.3-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 67 + HE21 GLN 71 OK 100 100 100 100 1.9-3.8 2469=70, 268/1.7=69, 1.8/2473=67, ~2471=42...(9) HG2 PRO 40 - HE21 GLN 371 far 2 96 3 - 4.7-64.3 HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 7.0-20.9 HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 7.5-9.9 HG2 PRO 40 - HE21 GLN 71 far 0 96 0 - 8.2-15.1 Violated in 1 structures by 0.00 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + H GLN 71 OK 99 99 100 100 1.6-3.0 2624=78, 2.5/275=66, 1.8/272=65, 1355/3.0=49...(15) QB PRO 40 - H GLN 71 far 2 76 3 - 4.1-9.1 QB PRO 40 - H GLN 371 far 2 76 3 - 4.3-44.1 HA ARG 44 - H GLN 71 far 0 83 0 - 5.6-8.6 Violated in 1 structures by 0.00 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 1.9-3.6 2628=79, 1.8/271=79, 2.5/275=73, 1348/3.0=39...(12) HG2 GLU 113 - H GLN 71 far 0 60 0 - 8.5-30.5 HG2 GLU 81 - H GLN 71 far 0 85 0 - 9.6-15.1 Violated in 5 structures by 0.06 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 2 out of 4 assignments used, quality = 0.96: HD3 ARG 70 + H GLN 71 OK 94 97 98 100 2.5-5.8 3.3/276=78, 1.8/274=78, 3.0/285=71, 2591/2481=40...(15) HD3 PRO 75 + H GLN 71 OK 35 71 55 89 4.8-8.9 4.8/286=44, 2688/3.6=44, 2583/4.0=21, 2678/5.0=21...(8) HD2 ARG 44 - H GLN 71 far 0 57 0 - 7.7-12.4 HD2 ARG 44 - H GLN 371 far 0 57 0 - 9.2-66.0 Violated in 13 structures by 0.26 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.76: HD2 ARG 70 + H GLN 71 OK 76 81 95 100 2.9-5.8 3.3/276=78, 3.0/285=71, 1.8/273=57, 2578/3.6=39...(17) HB2 PHE 47 - H GLN 71 far 0 73 0 - 6.0-9.4 HA LEU 73 - H GLN 71 far 0 93 0 - 6.7-7.4 QD ARG 46 - H GLN 71 far 0 100 0 - 7.0-11.8 Violated in 10 structures by 0.34 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 8 assignments used, quality = 0.97: QB GLN 71 + H GLN 71 OK 97 97 100 99 2.1-2.7 3.3=83, 2.5/271=50, 2.5/272=45, 2341/225=35...(16) QB GLU 67 - H GLN 71 far 2 98 3 - 4.3-6.4 HG3 PRO 40 - H GLN 371 far 2 83 3 - 4.0-60.1 HG3 MET 83 - H GLN 71 far 0 85 0 - 5.8-10.1 HG3 PRO 40 - H GLN 71 far 0 83 0 - 5.8-11.5 QB GLU 85 - H GLN 71 far 0 99 0 - 9.1-12.7 QG GLU 90 - H GLN 371 far 0 98 0 - 9.6-42.0 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 1 out of 5 assignments used, quality = 0.69: QB ARG 70 + H GLN 71 OK 69 71 100 98 2.2-3.6 4.0=57, 2.5/285=45, 3.3/274=33, 989/4.6=31...(19) QG PRO 75 - H GLN 71 far 0 89 0 - 5.1-10.0 QB GLU 76 - H GLN 71 far 0 95 0 - 7.0-12.9 HB2 GLU 81 - H GLN 71 far 0 97 0 - 9.1-16.3 HB2 GLU 113 - H GLN 71 far 0 95 0 - 9.6-29.4 Violated in 3 structures by 0.03 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 3 out of 6 assignments used, quality = 0.90: QD1 LEU 84 + H GLN 71 OK 69 93 75 99 4.3-8.9 2996/3.6=74, 3026=47, 2574/285=44, 2572/5.0=33...(13) ?HB3 LEU 73 + H GLN 71 OK 48 96 58 87 4.8-7.8 2573/4.0=28, 2574/285=24, 2572/5.0=23, 990/4.6=16...(15) QD1 LEU 87 + H GLN 71 OK 39 93 70 60 4.0-7.0 990/4.6=16, 3094/8.8=14, 2556/6.9=11, 2573/4.0=9...(10) QD1 LEU 65 - H GLN 71 far 0 100 0 - 6.9-10.1 QD2 LEU 45 - H GLN 71 far 0 73 0 - 8.5-12.9 QD1 LEU 87 - H GLN 371 far 0 93 0 - 9.3-35.0 Violated in 6 structures by 0.06 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 68 + H GLN 71 OK 95 100 98 98 4.1-5.8 196/2516=62, 2507/271=47, 2463/2253=32, 6.4/220=30...(11) ?HB3 LEU 73 + H GLN 71 OK 53 100 55 97 4.8-7.8 1904/3.6=69, 753/7.4=40, 1933/3026=21, 2649/9.0=19...(14) QD2 LEU 87 - H GLN 71 poor 5 60 35 22 3.3-8.9 2.1/277=18, 3109/3026=5 HG LEU 65 - H GLN 71 far 0 99 0 - 7.4-11.2 QD2 LEU 87 - H GLN 371 far 0 60 0 - 7.6-33.5 Violated in 12 structures by 0.16 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 6 assignments used, quality = 1.00: QB GLU 67 + HE21 GLN 71 OK 97 98 100 99 1.7-5.2 2.5/270=69, 2.5/2473=64, ~268=44, ~2471=39...(10) QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 2.4-3.9 3.9=100 HG3 PRO 40 - HE21 GLN 371 far 2 83 3 - 4.8-62.9 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 6.9-9.4 HG3 PRO 40 - HE21 GLN 71 far 0 83 0 - 7.7-14.8 HG3 MET 83 - HE21 GLN 71 far 0 85 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 2 out of 5 assignments used, quality = 0.99: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.4-4.3 3.9=100 QB GLU 67 + HE22 GLN 71 OK 44 98 45 100 2.7-6.6 2.5/268=68, 2.5/2471=59, ~270=49, ~2473=46...(10) HG3 PRO 40 - HE22 GLN 371 far 2 83 3 - 5.5-64.6 HG3 PRO 40 - HE22 GLN 71 far 0 83 0 - 7.7-15.7 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 7.8-10.7 Violated in 1 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.76: QD2 LEU 68 + HE22 GLN 71 OK 76 100 78 98 2.3-7.0 282/1.7=71, 2507/3.5=50, 2451/268=49, 2457/2471=46...(9) QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 7.2-12.5 HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.5-13.0 Violated in 9 structures by 0.60 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 68 + HE21 GLN 71 OK 100 100 100 100 1.9-5.6 281/1.7=88, 2451/270=59, 2457/2473=57, 2507/3.5=56...(9) QD2 LEU 87 - HE21 GLN 71 far 2 60 3 - 6.2-11.5 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.0-11.5 Violated in 4 structures by 0.07 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 3 out of 9 assignments used, quality = 0.93: QD1 LEU 73 + H TRP 72 OK 85 85 100 100 2.3-5.5 2.1/1341=81, 1928/315=71, 5.5/291=49, 7.0/229=37...(19) HB3 ARG 44 + H TRP 72 OK 43 100 53 82 4.6-8.7 5.8/1652=50, 226/5.9=22, 1812/3.9=15, 3.0/1843=14...(9) ?HB3 LEU 73 + H TRP 72 OK 23 42 98 56 3.6-5.9 1777/1341=19, 237/6.3=12, 755/315=9, 1002/291=9...(10) QD1 LEU 73 - H TRP 372 far 0 85 0 - 8.4-32.5 HB3 ARG 44 - H TRP 372 far 0 100 0 - 9.2-64.0 QD2 LEU 62 - H ILE 400 far 0 80 0 - 9.2-43.6 QD2 LEU 62 - H ARG 103 far 0 85 0 - 9.5-14.5 QD2 LEU 62 - H TRP 72 far 0 93 0 - 9.6-12.3 QD2 LEU 62 - H ILE 100 far 0 80 0 - 9.8-14.1 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 4 assignments used, quality = 0.98: QD2 LEU 96 + H ILE 100 OK 93 98 95 100 2.4-7.6 3465/4.0=77, 240/56=62, 3472/4.9=61, 3464/4.0=60...(22) QD2 LEU 96 + H ARG 103 OK 72 100 75 97 4.4-8.3 3592/5.6=45, 2.1/234=39, 3472/3488=32, 1752/6.5=32...(12) QD2 LEU 96 - H ILE 400 far 10 98 10 - 2.9-46.6 QD2 LEU 96 - H ARG 403 far 7 100 8 - 5.3-43.9 Violated in 5 structures by 0.19 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.94: HG2 ARG 70 + H GLN 71 OK 94 95 100 100 2.6-5.1 2.5/276=79, 1193/3.6=53, 5.0=52, 3.0/274=52...(17) ?HB3 LEU 73 - H GLN 71 poor 10 28 38 - 4.8-7.8 QB LEU 84 - H GLN 71 far 7 100 8 - 4.7-8.7 QE MET 83 - H GLN 71 far 7 90 8 - 4.8-9.5 QD LYS 80 - H GLN 71 far 0 90 0 - 6.4-14.3 HB2 LEU 86 - H GLN 71 far 0 99 0 - 9.2-13.0 HB2 LEU 86 - H GLN 371 far 0 99 0 - 9.4-59.6 Violated in 12 structures by 0.35 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.28: QG ARG 74 + H GLN 71 OK 28 93 45 66 4.1-8.7 2655/3.6=47, 6.2/222=13, 237/193=12, 4.8/273=10 QG ARG 66 - H GLN 71 far 15 85 18 - 4.0-8.3 ?HB3 LEU 73 - H GLN 71 lone 1 52 43 6 4.8-7.8 2083/4.0=5 QB ALA 63 - H GLN 71 far 0 76 0 - 7.6-10.6 Violated in 19 structures by 1.77 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 1 assignment used, quality = 0.00: HA HIS 51 + H GLY 128 far 0 100 0 - 9.5-31.8 Violated in 20 structures by 20.58 A. Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 5 assignments used, quality = 0.00: HA2 GLY 94 + H GLY 128 far 2 97 3 - 3.7-29.6 HA3 GLY 94 + H GLY 128 far 2 80 3 - 3.3-30.7 HA LEU 93 + H GLY 128 far 0 68 0 - 8.0-25.6 HA VAL 104 + H GLY 128 far 0 85 0 - 8.9-23.1 HA VAL 104 + H GLY 428 far 0 85 0 - 9.7-72.1 Violated in 19 structures by 9.48 A. Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + H LEU 73 OK 100 100 100 100 2.2-4.0 290=100, 999/3.8=34, 2610/319=33, 1001/106=30...(17) H ARG 48 - H LEU 73 far 0 76 0 - 9.2-13.2 Violated in 1 structures by 0.03 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 2.2-4.0 289=98, 3.8/999=33, 319/2610=32, 106/1001=30...(17) H ARG 70 - H ARG 74 poor 17 60 28 - 4.1-7.1 H GLU 41 - H ARG 74 far 0 63 0 - 8.2-12.7 H GLU 41 - H ARG 374 far 0 63 0 - 9.4-61.2 Violated in 1 structures by 0.03 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.92: H TRP 72 + H ARG 74 OK 92 100 93 100 2.8-5.9 315/290=58, 2671/3.0=57, 228/993=51, 229/2647=46...(18) HZ2 TRP 72 - H ARG 74 far 5 93 5 - 3.4-8.4 HZ2 TRP 72 - H ARG 374 far 0 93 0 - 7.3-62.2 QE PHE 47 - H ARG 74 far 0 87 0 - 7.4-10.7 Violated in 1 structures by 0.08 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.85: H GLU 76 + H ARG 74 OK 85 100 85 100 4.5-6.5 305=77, 310/2706=59, 1741/1739=52, 5.6/2704=45...(12) Violated in 18 structures by 0.62 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.7-2.6 295=100, 1738/1737=34, 296/294=32, 2759/1016=30...(13) H LEU 84 - H VAL 77 far 0 68 0 - 5.8-10.2 Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.98: H GLU 76 + H VAL 77 OK 98 100 100 98 2.2-2.9 307=77, 296/295=39, 1741/1737=34, 3.4/1017=25...(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 1.7-2.6 293=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 3.1-4.5 306=83, 294/295=74, 3.0/300=50, 1741/1738=46...(14) Violated in 12 structures by 0.17 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 1.8-4.5 4.6=100 H LEU 89 - H ARG 378 far 0 73 0 - 9.4-61.4 H SER 79 - H ARG 378 far 0 98 0 - 9.9-60.5 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.94: HA GLU 76 + H ARG 78 OK 94 95 100 100 3.2-5.3 3.6/295=83, 3.0/296=75, 2744/1023=55, 1736/1738=49...(11) HA LEU 86 - H ARG 378 far 2 97 3 - 5.6-61.8 HA LEU 86 - H ARG 78 far 0 97 0 - 6.6-15.3 Violated in 4 structures by 0.12 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 2 out of 4 assignments used, quality = 0.96: HB3 SER 79 + H ARG 78 OK 92 100 95 97 3.5-6.4 326/4.6=64, 6.7/1026=37, 7.3=30, 332/7.1=30...(12) HD2 PRO 75 + H ARG 78 OK 42 100 43 99 5.5-9.4 304/295=64, 4.5/2672=62, 310/296=61, 1735/1738=55...(8) HB3 SER 111 - H ARG 78 far 2 100 3 - 6.0-37.5 HB3 SER 111 - H ARG 378 far 0 100 0 - 10.0-59.0 Violated in 20 structures by 0.54 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 3.0=100 Violated in 0 structures by 0.00 A. Peak 303 from n15no.peaks (4.19, 7.78, 114.15 ppm; 3.87 A): 1 out of 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 377 far 2 100 3 - 5.3-63.6 HA LEU 86 - H VAL 77 far 0 100 0 - 7.2-15.3 HA2 GLY 39 - H VAL 77 far 0 73 0 - 9.6-21.9 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.81: HD2 PRO 75 + H VAL 77 OK 81 100 83 98 4.9-7.7 310/294=74, 1735/1737=66, 2.2/3286=41, 6.9/1017=24...(8) HB3 SER 79 - H VAL 77 far 15 100 15 - 4.0-8.4 HB3 SER 111 - H VAL 77 far 5 100 5 - 5.2-37.8 HA GLN 71 - H VAL 77 far 0 90 0 - 8.9-14.4 Violated in 17 structures by 0.71 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.95: H ARG 74 + H GLU 76 OK 95 100 95 100 4.5-6.5 292=100, 2706/310=68, 1739/1741=60, 2704/2705=54...(12) Violated in 7 structures by 0.31 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.1-4.5 296=100, 295/294=81, 300/3.0=57, 1738/1741=55...(14) H LEU 84 - H GLU 76 far 4 87 5 - 4.4-10.9 H ARG 108 - H GLU 76 far 0 95 0 - 8.5-36.0 Violated in 6 structures by 0.07 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 2.2-2.9 294=100, 295/296=47, 1737/1741=41, 1017/3.4=30...(12) 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 3 assignments used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 2.2-3.4 3.6=100 HB2 SER 111 - H GLU 76 far 2 71 3 - 5.5-39.4 HA ARG 108 - H GLU 76 far 0 85 0 - 7.1-36.8 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 5 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 376 far 0 100 0 - 5.2-62.6 HA GLU 67 - H GLU 76 far 0 89 0 - 8.3-16.0 HA LEU 86 - H GLU 76 far 0 100 0 - 8.4-15.6 HA2 GLY 39 - H GLU 76 far 0 90 0 - 9.7-19.5 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 4 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=49, 304/294=47...(16) HB3 SER 79 - H GLU 76 far 7 99 8 - 4.3-10.2 HB3 SER 111 - H GLU 76 far 2 98 3 - 5.8-37.7 HA GLN 71 - H GLU 76 far 0 73 0 - 6.9-11.8 Violated in 6 structures by 0.25 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.94: HD3 PRO 75 + H GLU 76 OK 82 83 100 100 3.0-5.6 1.8/310=79, 2.2/2719=66, 5.6=50, 4.8/292=40...(17) QD ARG 74 + H GLU 76 OK 67 100 70 95 3.6-7.9 3.2/1012=45, 5.2/292=37, 6.2/310=30, 2653/6.6=28...(13) Violated in 5 structures by 0.16 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 3 assignments used, quality = 0.00: HB2 SER 111 + H ARG 74 far 0 95 0 - 7.0-34.8 HA2 GLY 110 + H ARG 74 far 0 90 0 - 8.0-36.0 HA ARG 108 + H ARG 74 far 0 85 0 - 9.8-34.0 Violated in 20 structures by 11.41 A. Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.52 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 75 + H ARG 74 OK 99 100 100 99 1.5-4.3 2706=63, 1.8/2704=56, 2684/4.0=38, 2687/314=35...(18) HA GLN 71 + H ARG 74 OK 52 90 65 89 3.7-7.4 3.6/291=35, 5.4/314=24, 6.4/290=17, 6.0/993=16...(14) HB3 SER 79 - H ARG 74 far 0 100 0 - 6.1-11.1 HB3 SER 111 - H ARG 74 far 0 100 0 - 6.7-33.1 Violated in 8 structures by 0.10 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.95: HA ARG 70 + H ARG 74 OK 95 100 95 100 1.8-4.4 2610=97, 319/290=41, 2688/2704=40, 2687/2706=40...(20) Violated in 3 structures by 0.06 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.94: H TRP 72 + H LEU 73 OK 94 97 100 97 1.6-3.1 4.5=41, 228/750=35, 229/4.2=34, 291/290=25...(18) Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.61: HD1 TRP 72 + H LEU 73 OK 61 63 100 97 3.0-4.4 3.8/750=52, 50/3.6=45, 5.9=36, 225/3.8=35...(11) HD1 TRP 72 - H LEU 373 far 0 63 0 - 9.9-63.5 Violated in 5 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 3.0-3.6 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 1 assignment used, quality = 0.00: HB2 SER 111 + H LEU 73 far 0 99 0 - 9.2-32.5 Violated in 20 structures by 11.99 A. Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.95: HA ARG 70 + H LEU 73 OK 95 98 98 99 2.6-4.2 2610/290=64, 2687/2707=43, 2688/2703=38, 1904/753=32...(16) Violated in 0 structures by 0.00 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.85: H MET 83 + H SER 79 OK 85 97 88 100 2.3-7.1 349=82, 3.6/2933=67, 4.5/1031=54, 4.6/322=49...(9) H MET 83 - H SER 379 far 0 97 0 - 9.3-60.5 Violated in 8 structures by 0.29 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 1.8-4.5 4.6=82, 3.0/328=81, 4.0/1035=58, 4.9/2830=37...(14) H LEU 73 - H SER 79 far 0 92 0 - 8.2-11.3 H ARG 78 - H SER 379 far 0 83 0 - 9.9-60.5 Violated in 1 structures by 0.01 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.89: H GLN 82 + H SER 79 OK 89 97 93 100 3.2-5.8 340=90, 2.9/2933=65, 1056/1031=58, 338/349=41...(12) H GLU 85 - H SER 79 far 0 96 0 - 5.6-9.6 H GLU 85 - H SER 379 far 0 96 0 - 9.5-61.5 Violated in 11 structures by 0.40 A. Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 100 100 2.8-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 1 assignment used, quality = 0.00: H LEU 87 + H SER 79 far 2 83 3 - 6.7-13.3 Violated in 20 structures by 5.47 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 3 assignments used, quality = 0.92: HB3 SER 79 + H SER 79 OK 92 97 100 95 2.2-2.8 4.0=67, 1.8/327=36, 332/4.6=26, 6.1/328=18...(13) HD2 PRO 75 - H SER 79 far 0 95 0 - 5.5-9.6 HB3 SER 111 - H SER 79 far 0 99 0 - 7.0-35.2 Violated in 0 structures by 0.00 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 2.9=100 HB2 SER 79 + H SER 79 OK 97 100 100 97 2.5-3.7 1.8/326=70, 4.0=64, 6.1/328=18, 342/322=14...(15) HA VAL 77 - H SER 79 far 13 89 15 - 3.9-6.9 HA VAL 77 - H SER 379 far 0 89 0 - 10.0-58.4 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 = 0.67: HA ARG 78 + H SER 79 OK 67 68 100 98 2.2-3.6 3.6=75, 3.0/1035=45, 3.0/321=35, 4.2/2830=24...(11) HA ARG 78 - H SER 379 far 0 68 0 - 9.0-60.5 Violated in 13 structures by 0.10 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.1-3.3 334=100, 1049/4.0=72, 1048/4.0=64, 1047/1041=47...(17) 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 4 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 2.9=100 HB2 SER 79 + H SER 79 OK 97 100 100 97 2.5-3.7 1.8/326=70, 4.0=64, 6.1/328=18, 342/322=14...(15) HA VAL 77 - H SER 79 far 13 89 15 - 3.9-6.9 HA VAL 77 - H SER 379 far 0 89 0 - 10.0-58.4 Violated in 0 structures by 0.00 A. Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.1-3.1 3.6=100 HB2 SER 79 + H LYS 80 OK 98 100 100 98 1.6-3.6 4.5=72, 1.8/332=67, 344/334=24, 327/4.6=23...(10) HA VAL 77 - H LYS 80 far 0 89 0 - 5.7-9.9 HA PRO 109 - H LYS 80 far 0 83 0 - 9.6-31.8 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 5 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.0-4.3 4.5=91, 326/4.6=52, 1.8/331=42, 2846/334=38...(7) HD2 PRO 75 - H LYS 80 far 10 100 10 - 4.7-10.7 HB3 SER 111 - H LYS 80 far 0 100 0 - 8.0-35.4 HA GLN 105 - H LYS 80 far 0 81 0 - 9.0-29.6 HB3 SER 111 - H LYS 380 far 0 100 0 - 9.4-58.5 Violated in 0 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 6 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.3-2.9 2.9=100 HA LEU 84 - H LYS 80 far 0 78 0 - 7.6-10.2 HA ARG 66 - H LYS 80 far 0 92 0 - 8.6-15.0 HD3 PRO 112 - H LYS 80 far 0 81 0 - 8.9-36.3 HA GLU 113 - H LYS 80 far 0 95 0 - 9.0-32.2 HD3 PRO 112 - H LYS 380 far 0 81 0 - 9.5-59.5 Violated in 0 structures by 0.00 A. Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + H GLU 81 OK 100 100 100 100 2.1-3.3 329=69, 4.0/1049=59, 4.0/1048=51, 1041/1047=36...(17) Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 100 1.9-2.9 339=82, 1062/4.0=38, 338/350=31, 4.6/2921=30...(22) H GLU 85 - H GLU 81 far 10 96 10 - 4.6-7.6 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.95: H MET 83 + H GLU 81 OK 95 95 100 100 3.5-4.5 350=94, 338/335=73, 2918/3.0=59, 1648/1649=56...(16) 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 4 assignments used, quality = 0.97: H LEU 84 + H GLU 81 OK 97 97 100 100 4.4-6.0 2917/3.0=81, 353/336=66, 3025/1046=66, 2904/3.6=44...(9) H ARG 78 - H GLU 81 far 12 97 13 - 3.9-9.2 H ARG 108 - H GLU 81 far 0 81 0 - 8.5-29.1 H GLY 106 - H GLU 81 far 0 60 0 - 9.2-29.4 Violated in 10 structures by 0.23 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + H GLN 82 OK 97 99 100 98 2.0-2.9 347=50, 4.5/1056=38, 350/335=34, 349/322=29...(19) Violated in 0 structures by 0.00 A. Peak 339 from n15no.peaks (8.72, 7.85, 118.66 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.97: H GLU 81 + H GLN 82 OK 97 97 100 100 1.9-2.9 335=93, 4.0/1062=43, 350/338=35, 2921/4.6=33...(22) Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.86: H SER 79 + H GLN 82 OK 86 93 93 100 3.2-5.8 322=89, 2933/2.9=63, 1031/1056=56, 320/338=34...(12) Violated in 11 structures by 0.41 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.7-2.9 2.9=100 HA LEU 89 - H GLN 82 far 0 100 0 - 9.7-12.5 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 4 assignments used, quality = 1.00: HA SER 79 + H GLN 82 OK 95 100 98 97 3.7-5.2 2.9/340=73, ~2933=37, 344/335=33, 5.4/2905=22...(12) HB2 SER 79 + H GLN 82 OK 91 100 98 94 1.9-5.2 4.0/340=59, 3034/4.9=33, 344/335=32, 2877/1054=19...(11) HA VAL 77 - H GLN 82 far 4 89 5 - 4.0-11.4 HA VAL 77 - H GLN 382 far 0 89 0 - 9.7-57.6 Violated in 0 structures by 0.00 A. Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.99: HA SER 79 + H GLU 81 OK 91 100 98 94 3.1-5.1 3.6/334=47, 3.0/2846=33, 342/335=21, 6.5/1049=21...(13) HB2 SER 79 + H GLU 81 OK 88 100 95 92 2.2-4.7 1.8/346=39, 4.5/334=37, 3034/5.1=22, 342/335=20...(13) HA VAL 77 - H GLU 81 far 2 89 3 - 4.2-11.9 Violated in 4 structures by 0.12 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.7-2.9 3.0=100 HA3 GLY 110 - H GLU 81 far 0 95 0 - 5.6-33.7 HD3 PRO 112 - H GLU 81 far 0 68 0 - 6.6-34.1 HD3 PRO 112 - H GLU 381 far 0 68 0 - 7.5-60.3 HA3 GLY 110 - H GLU 381 far 0 95 0 - 9.7-59.0 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 8 assignments used, quality = 0.94: HB3 SER 79 + H GLU 81 OK 83 89 100 94 2.9-5.0 4.5/334=41, 1.8/344=40, 2846=37, 3.0/344=32...(10) HA GLN 82 + H GLU 81 OK 65 65 100 99 4.4-5.4 2.9/335=71, 3.6/350=46, 2.5/1050=36, 6.4=25...(13) HB3 SER 111 - H GLU 81 far 2 93 3 - 5.4-33.4 HD2 PRO 75 - H GLU 81 far 0 83 0 - 5.7-12.5 HB3 SER 111 - H GLU 381 far 0 93 0 - 6.8-59.2 HA GLN 105 - H GLU 81 far 0 99 0 - 6.8-27.1 QA GLY 106 - H GLU 81 far 0 63 0 - 7.8-27.8 HA PRO 112 - H GLU 81 far 0 100 0 - 9.1-31.7 Violated in 14 structures by 0.19 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 2 out of 3 assignments used, quality = 0.99: H GLN 82 + H MET 83 OK 94 97 100 98 2.0-2.9 338=74, 1056/4.5=30, 335/350=29, 322/320=26...(18) H GLU 85 + H MET 83 OK 86 96 100 90 3.2-4.3 355/348=43, 385/3.6=35, 356=30, 1087/3014=23...(12) H GLU 85 - H MET 383 far 0 96 0 - 9.9-61.5 Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 99 2.0-3.0 353=85, 1078/4.0=36, 355/356=27, 3013/3014=27...(17) H ARG 78 - H MET 83 far 2 68 3 - 4.5-8.3 H ARG 78 - H MET 383 far 0 68 0 - 9.8-60.6 Violated in 0 structures by 0.00 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.88: H SER 79 + H MET 83 OK 88 98 90 100 2.3-7.1 320=96, 2933/3.6=69, 322/338=64, 1031/4.5=58...(10) H LEU 89 - H MET 83 far 0 73 0 - 7.1-9.1 H SER 79 - H MET 383 far 0 98 0 - 9.3-60.5 Violated in 7 structures by 0.20 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H MET 83 OK 100 100 100 100 3.5-4.5 336=83, 335/338=70, 3.6/2903=50, 3.0/2918=49...(16) Violated in 1 structures by 0.00 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.7-2.9 2.9=100 HA MET 83 - H MET 383 far 0 99 0 - 7.1-61.0 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 5 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.1-3.6 3.6=100 HA LEU 89 - H MET 83 far 0 83 0 - 8.9-11.9 HA GLN 82 - H MET 383 far 0 100 0 - 9.0-62.2 HA GLN 105 - H MET 83 far 0 87 0 - 9.3-27.0 HA PRO 112 - H MET 83 far 0 73 0 - 9.8-29.6 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.0-3.0 348=94, 4.0/1078=39, 3014/3013=32, 356/355=31...(17) Violated in 0 structures by 0.00 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: H GLU 85 + H LEU 84 OK 99 100 100 99 2.1-3.1 355=90, 1087/3.3=48, 3024/3025=35, 3021/3022=32...(15) H GLN 82 + H LEU 84 OK 39 68 70 83 3.6-5.1 3.6/2917=32, 4.6/348=29, 335/337=19, 1061/4.1=12...(13) Violated in 0 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.98: H LEU 84 + H GLU 85 OK 98 100 100 99 2.1-3.1 354=71, 3.3/1087=51, 3025/3024=37, 3022/3021=34...(16) H ARG 78 - H GLU 85 far 0 68 0 - 7.2-10.8 H ARG 78 - H GLU 385 far 0 68 0 - 8.2-61.3 Violated in 0 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.94: H MET 83 + H GLU 85 OK 94 95 100 100 3.2-4.3 353/355=80, 3.6/385=73, 3014/1087=59, 347=43...(16) H MET 83 - H GLU 385 far 0 95 0 - 9.9-61.5 Violated in 0 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: H LEU 87 + H GLU 85 OK 99 100 100 100 3.7-4.9 359/360=74, 3011/1087=60, 3017/3.6=56, 1107/1089=33...(17) Violated in 9 structures by 0.08 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 2.0-2.9 360=91, 3009/1087=42, 383/3.6=33, 359/357=32...(22) HZ PHE 47 - H GLU 85 far 0 76 0 - 6.5-9.3 HD1 TRP 72 - H GLU 85 far 0 68 0 - 8.5-12.0 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 = 0.99: H LEU 87 + H LEU 86 OK 99 100 100 100 1.9-3.1 363=63, 364/362=30, 3076/3075=30, 357/360=28...(20) H ARG 46 - H LEU 386 far 0 76 0 - 9.8-61.3 Violated in 0 structures by 0.00 A. Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 2.0-2.9 358=94, 1087/3009=43, 3.6/383=36, 357/359=35...(22) H GLN 82 - H LEU 86 far 0 68 0 - 5.1-7.4 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 6 assignments used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.6-4.4 355/360=75, 1078/1093=74, 3.3/3009=73, 3.0/383=69...(12) H ARG 78 - H LEU 86 far 0 85 0 - 6.3-12.5 H ARG 78 - H LEU 386 far 0 85 0 - 6.7-60.8 H ARG 108 - H LEU 86 far 0 60 0 - 8.7-25.0 H CYS 49 - H LEU 386 far 0 87 0 - 9.1-65.9 H LEU 84 - H LEU 386 far 0 100 0 - 9.5-61.1 Violated in 0 structures by 0.00 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 86 OK 100 100 100 100 3.7-4.5 364/359=73, 372/3.6=62, 370=52, 3.6/377=46...(21) Violated in 1 structures by 0.01 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 2 out of 5 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 1.9-3.1 359=100, 362/364=32, 3075/3076=31, 360/357=30...(20) HZ PHE 47 + H LEU 87 OK 50 92 63 87 4.2-6.0 88/376=36, 296/3100=33, 321/369=28, 288/4.0=16...(10) HD1 TRP 72 - H LEU 87 far 0 87 0 - 6.1-10.3 HD1 TRP 72 - H LEU 387 far 0 87 0 - 7.2-58.4 HZ PHE 47 - H LEU 387 far 0 92 0 - 8.6-63.4 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.96: H VAL 88 + H LEU 87 OK 96 96 100 100 2.0-2.8 369=88, 3.0/376=46, 362/359=35, 1119/4.0=34...(23) 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 4 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 2.2-3.2 401=98, 4.3/1121=42, 3166/2768=40, 366/369=36...(23) H LEU 68 - H VAL 88 far 0 100 0 - 6.6-9.0 H SER 79 - H VAL 88 far 0 71 0 - 8.5-13.7 H ALA 116 - H VAL 88 far 0 97 0 - 9.9-19.5 Violated in 0 structures by 0.00 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.98: H LEU 89 + H LEU 87 OK 98 99 100 100 3.2-4.5 365/369=73, 3.6/376=68, 3088/3.6=61, 4.3/1107=55...(14) H SER 79 - H LEU 87 far 0 71 0 - 6.7-13.3 H LEU 68 - H LEU 87 far 0 100 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 3.4-4.7 405=100, 404/401=78, 407/3.6=69, 3092/3093=50...(16) H ALA 63 - H VAL 88 far 0 90 0 - 9.1-10.8 H GLU 90 - H VAL 388 far 0 100 0 - 9.2-62.9 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 3 assignments used, quality = 0.94: H GLN 91 + H VAL 88 OK 84 85 100 99 4.2-4.9 1160/1121=66, 4.6/405=52, 1159/2768=50, 3155/3.0=48...(12) H GLU 85 + H VAL 88 OK 65 65 100 100 4.5-5.3 3.0/372=82, 4.5/362=56, 3.6/3020=55, 1084/4.0=52...(18) H GLN 91 - H VAL 388 far 0 85 0 - 8.8-64.6 Violated in 0 structures by 0.00 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.0-2.8 364=96, 376/3.0=48, 4.0/1119=38, 359/362=38...(23) H ARG 46 - H VAL 88 far 0 76 0 - 9.9-12.7 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 5 assignments used, quality = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 3.7-4.5 362=98, 359/369=73, 3.6/372=62, 377/3.6=46...(21) HZ PHE 47 + H VAL 88 OK 92 92 100 100 2.3-4.6 321=84, 88/3.0=75, 294/3.9=56, 293/3.9=55...(15) HD1 TRP 72 - H VAL 88 far 0 87 0 - 6.0-11.2 HD1 TRP 72 - H VAL 388 far 0 87 0 - 8.6-58.9 HZ PHE 47 - H VAL 388 far 0 92 0 - 9.7-63.4 Violated in 0 structures by 0.00 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 87 - H VAL 388 far 0 100 0 - 8.0-61.7 HA PRO 38 - H VAL 88 far 0 73 0 - 8.3-21.4 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 6 assignments used, quality = 0.98: HA GLU 85 + H VAL 88 OK 98 98 100 100 3.4-4.6 3045=97, 3151/1121=60, 3032/3.9=50, 3.6/362=47...(17) HA GLU 90 - H VAL 88 far 0 65 0 - 6.2-7.3 HA GLU 90 - H VAL 388 far 0 65 0 - 7.7-63.5 HA LEU 68 - H VAL 88 far 0 100 0 - 8.0-10.5 HA ALA 43 - H VAL 88 far 0 89 0 - 9.5-12.8 HD2 PRO 58 - H VAL 388 far 0 65 0 - 10.0-62.1 Violated in 15 structures by 0.32 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.7-2.9 3.0=100 HD3 PRO 40 - H VAL 388 far 0 68 0 - 8.1-53.4 HA LEU 93 - H VAL 88 far 0 60 0 - 8.5-11.1 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 3 assignments used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 87 - H LEU 387 far 0 100 0 - 7.4-61.7 HA PRO 38 - H LEU 87 far 0 73 0 - 7.7-21.0 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 3.3-3.6 3.6=100 HA GLU 76 - H LEU 87 far 0 99 0 - 8.5-15.8 HA3 GLY 57 - H LEU 387 far 0 81 0 - 8.7-63.9 HA GLU 67 - H LEU 87 far 0 71 0 - 8.7-11.7 HA2 GLY 39 - H LEU 87 far 0 73 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.91: HA VAL 88 + H LEU 87 OK 91 92 100 99 4.7-5.2 3.0/364=68, 3.2/1107=51, 3.6/366=42, 3138/3011=27...(18) HA3 GLY 94 - H LEU 387 far 0 68 0 - 8.6-66.6 Violated in 20 structures by 0.99 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 4.5-5.5 3.0/359=95, 847/1097=74, 3.6/362=72, 6.0=62...(16) HA GLU 41 - H LEU 386 far 0 76 0 - 7.0-55.8 HA LEU 87 - H LEU 386 far 0 99 0 - 9.4-60.9 HA GLU 41 - H LEU 86 far 0 76 0 - 9.4-15.3 HA PRO 109 - H LEU 86 far 0 65 0 - 9.6-22.4 Violated in 9 structures by 0.06 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLU 76 - H LEU 86 far 0 100 0 - 7.4-14.6 HA GLU 67 - H LEU 86 far 0 89 0 - 9.1-13.2 HA GLU 76 - H LEU 386 far 0 100 0 - 9.5-60.5 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 2 assignments used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.3-3.5 3.6=100 HA ALA 63 - H LEU 86 far 0 93 0 - 10.0-14.2 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 6 assignments used, quality = 0.73: HA GLN 82 + H LEU 86 OK 73 100 78 95 4.0-6.9 385/360=61, 5.3/382=46, 6.2/1093=37, 7.0/361=27...(8) HA LEU 89 - H LEU 86 far 0 83 0 - 6.2-7.7 HA PRO 112 - H LEU 86 far 0 73 0 - 8.1-24.7 HA GLN 91 - H LEU 86 far 0 93 0 - 8.6-10.8 HA PRO 112 - H LEU 386 far 0 73 0 - 8.6-61.4 HA GLN 91 - H LEU 386 far 0 93 0 - 9.5-65.1 Violated in 18 structures by 0.81 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.96: HA MET 83 + H LEU 86 OK 96 99 98 100 3.0-4.9 3.0/1093=63, 3062/3080=52, 2975/1098=48, 1784/1101=44...(14) HA MET 83 - H LEU 386 far 0 99 0 - 6.3-63.8 Violated in 10 structures by 0.13 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 10 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.1-4.1 2.5/3009=77, 3.6/360=68, 3.0/361=59, 4.0/3023=45...(19) HD3 PRO 112 - H LEU 86 poor 16 63 25 - 4.9-27.9 HD3 PRO 112 - H LEU 386 far 3 63 5 - 5.7-61.0 HA ARG 66 - H LEU 86 far 2 78 3 - 5.8-9.3 HA LYS 80 - H LEU 86 far 0 96 0 - 6.0-9.0 HA LEU 45 - H LEU 386 far 0 92 0 - 7.0-61.7 HA LEU 62 - H LEU 86 far 0 100 0 - 9.1-12.4 HA LEU 84 - H LEU 386 far 0 92 0 - 9.3-62.7 HA LEU 45 - H LEU 86 far 0 92 0 - 9.6-15.1 HA GLU 113 - H LEU 86 far 0 83 0 - 9.8-22.8 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 3 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.9 3.0=100 HA ALA 63 - H GLU 85 far 0 78 0 - 7.9-14.1 HA GLU 114 - H GLU 85 far 0 99 0 - 10.0-22.6 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 4 assignments used, quality = 0.81: HA GLN 82 + H GLU 85 OK 81 96 95 90 3.0-4.9 3190=46, 3.6/356=37, 381/360=31, 7.0/355=15...(12) HA LEU 89 - H GLU 85 far 0 100 0 - 5.3-8.0 HA LEU 65 - H GLU 85 far 0 76 0 - 9.0-13.0 HA GLN 91 - H GLU 85 far 0 60 0 - 9.9-11.9 Violated in 17 structures by 0.75 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 10 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.3-3.6 3.6=100 HA LYS 80 - H GLU 85 poor 19 96 20 - 3.5-8.0 HA ARG 66 - H GLU 85 far 8 78 10 - 4.7-9.6 HD3 PRO 112 - H GLU 385 far 6 63 10 - 4.0-62.4 HD3 PRO 112 - H GLU 85 lone 2 63 38 10 3.3-29.6 3754/1088=5, ~3784=5 HA GLU 113 - H GLU 85 far 0 83 0 - 8.0-24.7 HA LEU 62 - H GLU 85 far 0 100 0 - 8.4-12.6 HA GLU 113 - H GLU 385 far 0 83 0 - 8.6-60.7 HA LEU 45 - H GLU 385 far 0 92 0 - 8.7-60.9 HA LEU 93 - H GLU 85 far 0 68 0 - 9.8-14.6 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 8 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 54 96 63 91 2.8-7.1 1639/1647=30, 2861/3025=26, 2903/353=26, 3.6/337=24...(14) HA ARG 66 - H LEU 84 far 0 78 0 - 4.9-9.1 HD3 PRO 112 - H LEU 84 far 0 63 0 - 5.1-31.3 HD3 PRO 112 - H LEU 384 far 0 63 0 - 5.7-60.2 HA GLU 113 - H LEU 84 far 0 83 0 - 8.6-26.1 HA LEU 62 - H LEU 84 far 0 100 0 - 9.3-12.7 HA LEU 45 - H LEU 384 far 0 92 0 - 9.7-62.6 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 4.1-5.3 907/3.5=83, 908/3.5=82, 909/4.6=69, 2.9/394=68...(13) H LEU 62 + HE22 GLN 64 OK 37 100 38 99 5.3-6.7 880/3.5=69, 879/3.5=55, 5.8/926=40, 188/1.7=38...(11) Violated in 7 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 = 0.92: HA GLU 60 + H ALA 63 OK 92 97 100 95 3.1-3.8 2225/2.9=55, 3.6/178=47, 2247/176=19, ~2234=19...(13) HA GLU 67 - H ALA 63 far 0 78 0 - 7.2-8.9 HA3 GLY 57 - H ALA 63 far 0 68 0 - 7.6-8.5 HA THR 56 - H ALA 63 far 0 85 0 - 8.1-9.8 HA ALA 117 - H ALA 63 far 0 99 0 - 9.0-18.5 HA ALA 117 - H ALA 363 far 0 99 0 - 9.7-60.6 Violated in 14 structures by 0.11 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.7-2.9 2.9=100 HA GLN 64 - H ALA 63 far 0 87 0 - 4.8-5.4 HA TYR 52 - H ALA 63 far 0 100 0 - 6.8-9.6 HD2 PRO 58 - H ALA 63 far 0 97 0 - 8.4-9.5 HA GLU 85 - H ALA 63 far 0 60 0 - 8.7-13.6 HA GLU 114 - H ALA 63 far 0 92 0 - 9.8-24.6 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 3.3-3.6 3.6=100 HA GLU 113 - H ALA 63 far 0 83 0 - 5.5-24.7 HA ARG 66 - H ALA 63 far 0 78 0 - 6.5-8.0 HA GLU 113 - H ALA 363 far 0 83 0 - 6.7-61.2 HD3 PRO 112 - H ALA 63 far 0 63 0 - 7.4-25.2 HD3 PRO 112 - H ALA 363 far 0 63 0 - 8.3-63.2 HA LEU 84 - H ALA 63 far 0 92 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 + H GLN 64 far 0 71 0 - 6.5-9.4 HA THR 56 + H GLN 64 far 0 96 0 - 8.1-10.4 Violated in 20 structures by 4.28 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.7-2.9 2.9=100 HA ALA 63 + H GLN 64 OK 72 73 100 98 3.3-3.6 3.6=66, 2.1/911=63, 2.9/180=48, 5.9/909=15...(21) HA TYR 52 - H GLN 64 far 0 73 0 - 6.6-9.2 HA PHE 50 - H GLN 64 far 0 90 0 - 7.9-10.1 HD2 PRO 112 - H GLN 64 far 0 99 0 - 9.1-28.6 HD2 PRO 112 - H GLN 364 far 0 99 0 - 9.8-63.5 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 4.7-6.0 396/1.7=83, 1339/3.5=80, 159/3.5=77, 5.8=60...(9) HA PHE 50 - HE22 GLN 64 far 0 99 0 - 6.8-9.3 Violated in 20 structures by 0.78 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.0-5.3 1339/3.5=79, 159/912=78, 394/1.7=71, 5.8=51...(9) HA TYR 52 - HE21 GLN 64 far 9 73 13 - 5.7-8.4 HA ALA 63 - HE21 GLN 64 far 4 73 5 - 6.0-7.8 HA PHE 50 - HE21 GLN 64 far 0 90 0 - 6.2-10.2 Violated in 11 structures by 0.16 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.97: H ARG 46 + H PHE 47 OK 97 99 100 98 2.3-2.8 3.3/677=44, 4.6=40, 658/3.0=29, 1961/4.4=28...(20) H LEU 87 - H PHE 47 far 0 87 0 - 8.3-11.2 H LEU 87 - H PHE 347 far 0 87 0 - 9.8-64.0 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 = 0.96: H GLU 60 + H GLY 57 OK 96 98 100 98 4.8-5.8 1776/827=65, 2239/824=59, 859/4.8=49, 4.0/823=33...(7) Violated in 20 structures by 0.62 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 5 assignments used, quality = 0.00: HE22 GLN 59 + H GLY 57 far 7 96 8 - 5.2-10.1 HZ PHE 92 + H GLY 57 far 0 97 0 - 6.8-9.1 QD PHE 92 + H GLY 57 far 0 90 0 - 8.2-9.4 H PHE 50 + H GLY 357 far 0 99 0 - 8.6-70.3 QD PHE 92 + H GLY 357 far 0 90 0 - 9.4-54.0 Violated in 20 structures by 2.07 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + H GLY 57 OK 96 96 100 100 1.9-4.7 47/4.3=67, 236/827=67, 2183/2185=60, 2160/4.8=48...(17) QE TYR 52 - H GLY 357 far 0 96 0 - 8.7-58.2 Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 89 OK 100 100 100 100 2.2-3.2 365=95, 1121/4.3=41, 2768/4.3=37, 364/366=35...(23) 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 7 assignments used, quality = 0.91: QE PHE 47 + H GLU 90 OK 91 99 98 94 4.3-6.0 425/406=32, 3205/1143=32, 98/403=29, 95/6.9=28...(12) QE PHE 47 - H GLU 390 far 2 99 3 - 5.2-45.0 HH2 TRP 72 - H GLU 90 far 0 76 0 - 6.2-10.2 HZ2 TRP 72 - H GLU 90 far 0 97 0 - 6.8-12.2 HZ2 TRP 72 - H GLU 390 far 0 97 0 - 7.9-56.8 H TRP 72 - H GLU 90 far 0 60 0 - 9.5-14.0 H GLU 67 - H GLU 90 far 0 95 0 - 9.7-11.8 Violated in 18 structures by 0.74 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.95: H GLN 91 + H GLU 90 OK 95 98 100 97 2.0-2.8 1157/3.3=54, 4.6=52, 413/406=31, 3.0/410=20...(17) H GLN 91 - H GLU 390 far 0 98 0 - 7.5-65.6 H VAL 119 - H GLU 90 far 0 73 0 - 8.7-14.5 H ALA 115 - H GLU 90 far 0 83 0 - 8.8-17.4 H ALA 115 - H GLU 390 far 0 83 0 - 8.8-59.1 H GLY 128 - H GLU 90 far 0 95 0 - 9.5-31.3 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 4 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.3-3.1 412=94, 4.0/1144=44, 1131/1146=44, 401/405=33...(17) H GLN 59 - H GLU 390 far 0 85 0 - 6.0-64.3 H GLY 127 - H GLU 90 far 0 85 0 - 7.8-32.3 H ALA 116 - H GLU 90 far 0 100 0 - 9.4-15.8 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 3.4-4.7 367=91, 401/404=74, 3.6/407=65, 3093/3092=46...(16) H VAL 88 - H GLU 390 far 0 100 0 - 9.2-62.9 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 2 assignments used, quality = 0.95: H PHE 92 + H GLU 90 OK 95 95 100 100 3.5-4.0 413/403=78, 1167/1145=66, 1164/1143=62, 2935/3.6=60...(18) H PHE 92 - H GLU 390 far 0 95 0 - 9.0-66.1 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 5 assignments used, quality = 0.96: HA LEU 87 + H GLU 90 OK 96 100 100 96 2.9-4.6 847/3092=50, 3.6/405=49, 3204/1143=46, 5.4/408=36...(10) HA LEU 87 - H GLU 390 far 0 100 0 - 6.4-61.5 HA ALA 95 - H GLU 390 far 0 100 0 - 6.9-71.5 HA ALA 95 - H GLU 90 far 0 100 0 - 9.6-11.3 HA PRO 38 - H GLU 90 far 0 68 0 - 9.7-24.2 Violated in 3 structures by 0.09 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.94: HA LEU 86 + H GLU 90 OK 94 96 100 99 3.3-5.6 3087=70, 3088/404=51, 1886/1146=49, 1888/1144=44...(8) HA GLU 99 - H GLU 390 far 0 65 0 - 8.5-68.1 HA PRO 98 - H GLU 390 far 0 89 0 - 9.3-70.8 Violated in 14 structures by 0.34 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 2 out of 3 assignments used, quality = 0.94: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.7-2.9 3.0=100 HA GLU 85 + H GLU 90 OK 30 81 58 65 2.8-5.6 372/405=26, 5.4/408=22, 325/1144=14, 3151/7.3=9...(7) HA GLU 90 - H GLU 390 far 0 92 0 - 7.1-65.7 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 3.4-3.6 3.6=100 HA GLN 91 + H GLU 90 OK 62 65 100 95 4.7-5.4 3.0/403=65, 3.6/406=38, 5.5/1143=34, ~1157=25...(8) HA GLN 91 - H GLU 390 far 0 65 0 - 5.8-66.7 QA GLY 127 - H GLU 90 far 0 71 0 - 7.5-29.7 QA GLY 106 - H GLU 390 far 0 98 0 - 7.6-41.6 HA LEU 65 - H GLU 90 far 0 71 0 - 7.6-10.6 HA ALA 116 - H GLU 90 far 0 87 0 - 7.7-14.4 HA GLN 82 - H GLU 90 far 0 97 0 - 7.9-11.5 HA GLN 59 - H GLU 390 far 0 95 0 - 8.1-62.6 QA GLY 106 - H GLU 90 far 0 98 0 - 8.4-19.5 HA ALA 115 - H GLU 390 far 0 99 0 - 9.6-59.9 HA ALA 115 - H GLU 90 far 0 99 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 1 out of 14 assignments used, quality = 0.29: HD3 PRO 112 + H GLU 90 OK 29 65 58 78 4.7-22.6 470/404=37, 3753/4.8=27, 3758/1144=25, 3754/1146=24...(6) HA LEU 84 - H GLU 90 far 14 90 15 - 4.5-7.8 HD3 PRO 112 - H GLU 390 far 3 65 5 - 5.1-61.9 HA3 GLY 94 - H GLU 390 far 2 78 3 - 5.4-69.2 HA3 GLY 94 - H GLU 90 far 2 78 3 - 6.2-8.3 HA2 GLY 94 - H GLU 390 far 0 98 0 - 6.5-69.9 HA LEU 93 - H GLU 90 far 0 65 0 - 6.8-8.2 HA ARG 66 - H GLU 90 far 0 81 0 - 6.9-9.1 HA2 GLY 94 - H GLU 90 far 0 98 0 - 7.1-9.3 HA LEU 45 - H GLU 390 far 0 90 0 - 7.7-61.4 HA LEU 62 - H GLU 90 far 0 100 0 - 7.7-9.4 HA LYS 80 - H GLU 90 far 0 97 0 - 8.0-14.1 HA LEU 45 - H GLU 90 far 0 90 0 - 9.6-13.4 HA GLU 113 - H GLU 90 far 0 85 0 - 10.0-17.6 Violated in 20 structures by 3.06 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 8 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.3-3.1 404=97, 1144/4.0=44, 1146/1131=44, 405/401=33...(17) H GLY 94 - H GLN 401 far 0 70 0 - 6.1-71.5 H GLY 94 - H LEU 89 far 0 87 0 - 6.2-8.2 H ALA 117 - H GLN 101 far 0 87 0 - 6.5-12.4 H GLY 94 - H GLN 101 far 0 70 0 - 7.3-12.0 H VAL 77 - H LEU 389 far 0 73 0 - 8.8-59.1 H ALA 63 - H LEU 89 far 0 60 0 - 9.1-11.4 H VAL 77 - H LEU 89 far 0 73 0 - 9.7-16.7 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 2 assignments used, quality = 0.99: H PHE 92 + H GLN 91 OK 99 99 100 100 2.3-2.8 420=85, 4.0/1158=34, 1164/1157=29, 427/3.0=28...(20) H PHE 92 - H GLN 391 far 0 99 0 - 8.2-66.5 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 10 assignments used, quality = 0.88: HA ARG 48 + HE21 GLN 91 OK 88 97 98 93 1.9-5.1 1996=68, 1995/1.7=57, 3.4/1064=23, ~1162=16...(6) HA GLU 54 - HE21 GLN 391 far 2 99 3 - 4.0-71.8 QA GLY 128 - HE21 GLN 91 far 2 92 3 - 5.2-30.4 HD3 PRO 58 - HE21 GLN 391 far 0 99 0 - 6.2-68.4 HD3 PRO 98 - HE21 GLN 391 far 0 96 0 - 7.3-73.8 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 7.9-12.5 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 8.4-15.6 HA ARG 48 - HE21 GLN 391 far 0 97 0 - 8.9-71.6 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 9.3-21.6 HA VAL 104 - HE21 GLN 391 far 0 68 0 - 9.3-62.5 Violated in 6 structures by 0.07 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 10 assignments used, quality = 0.98: HA GLN 91 + HE21 GLN 91 OK 95 100 100 95 1.8-5.0 1859=73, 1858/1.7=70, 427/7.0=17, 1860/447=11...(6) HA PHE 92 + HE21 GLN 91 OK 65 81 90 90 3.9-7.6 5.4/1859=34, 3232/1064=31, 1405/3.5=26, 1407/3.5=26...(10) QA GLY 127 - HE21 GLN 91 far 2 100 3 - 4.1-29.7 HA GLN 91 - HE21 GLN 391 far 0 100 0 - 6.6-71.6 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 7.5-11.0 HA GLN 105 - HE21 GLN 391 far 0 100 0 - 7.6-64.8 HA PHE 92 - HE21 GLN 391 far 0 81 0 - 9.1-69.2 HA GLN 105 - HE21 GLN 91 far 0 100 0 - 9.5-21.2 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 9.5-18.4 HA PRO 112 - HE21 GLN 391 far 0 99 0 - 9.8-65.3 Violated in 1 structures by 0.01 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 2 out of 6 assignments used, quality = 0.92: HA ALA 95 + HE21 GLN 91 OK 84 95 90 99 3.0-9.8 ~1719=80, 2.1/1064=62, ~446=58, ~1162=48...(6) HA CYS 49 + HE21 GLN 91 OK 50 85 93 63 3.4-7.3 5.4/414=55, 6.0/1064=18 HA LEU 87 - HE21 GLN 91 far 14 92 15 - 3.5-10.5 HA LEU 87 - HE21 GLN 391 far 2 92 3 - 4.2-67.9 HA ALA 95 - HE21 GLN 391 far 0 95 0 - 8.7-74.0 HA PRO 38 - HE21 GLN 91 far 0 97 0 - 9.5-24.2 Violated in 2 structures by 0.14 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 4 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 391 far 0 90 0 - 6.7-68.1 HE22 GLN 105 - HE22 GLN 91 far 0 90 0 - 7.6-21.4 HE21 GLN 91 - HE22 GLN 391 far 0 99 0 - 9.2-74.1 Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE22 GLN 91 - HE21 GLN 391 far 0 99 0 - 9.2-74.1 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 4 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.6-3.1 421=99, 444/429=53, 422/430=37, 439/426=27...(23) H LEU 62 - H PHE 92 far 0 81 0 - 6.8-8.7 H GLN 64 - H PHE 92 far 0 96 0 - 7.7-10.0 H LEU 93 - H PHE 392 far 0 99 0 - 9.7-67.9 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 6 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.3-2.8 413=99, 1158/4.0=38, 1157/1164=33, 3.0/427=31...(20) H ALA 115 - H PHE 92 far 0 65 0 - 7.7-16.6 H GLN 91 - H PHE 392 far 0 100 0 - 8.2-66.5 H VAL 119 - H PHE 92 far 0 89 0 - 8.2-12.1 H GLY 128 - H PHE 92 far 0 83 0 - 8.2-29.4 H ALA 115 - H PHE 392 far 0 65 0 - 8.3-61.8 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 2 assignments used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 2.6-3.1 419=96, 429/444=52, 430/422=35, 3.6/1863=27...(23) H PHE 92 - H LEU 393 far 0 100 0 - 9.7-67.9 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 4 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.5-2.8 438=93, 765/1178=37, 4.0/1176=37, 439/431=35...(18) H LEU 93 - H GLY 394 far 0 99 0 - 6.9-69.8 H LEU 62 - H GLY 94 far 0 81 0 - 9.5-11.1 H LEU 62 - H GLY 394 far 0 81 0 - 9.7-69.7 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 6 assignments used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 1.9-2.7 431=100, 1725/1111=37, 422/439=29, 434/3.0=22...(21) H GLY 94 - H ALA 395 far 0 100 0 - 5.4-73.0 H ALA 61 - H ALA 95 far 0 97 0 - 8.3-11.1 H ALA 117 - H ALA 95 far 0 85 0 - 9.3-14.2 H ALA 61 - H ALA 395 far 0 97 0 - 9.3-72.5 H ARG 123 - H ALA 95 far 0 71 0 - 9.6-17.5 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 7 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 4.1-4.2 4.5=100 H LEU 96 + H PHE 92 OK 35 71 53 94 5.8-6.8 3.6/1728=48, 4.6/426=43, 3239/3.0=31, 440/421=29...(11) H PHE 50 - H PHE 92 far 0 92 0 - 6.2-9.0 HE22 GLN 107 - H PHE 92 far 0 97 0 - 7.6-20.7 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.7-7.9 HE22 GLN 59 - H PHE 392 far 0 100 0 - 8.3-64.4 H LEU 96 - H PHE 392 far 0 71 0 - 8.7-71.5 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 5 assignments used, quality = 1.00: QE PHE 47 + H PHE 92 OK 100 100 100 100 2.4-5.2 319/1171=65, 95/3158=59, 402/406=55, 2397/2401=49...(12) QE PHE 47 - H PHE 392 far 0 100 0 - 7.7-45.9 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 8.7-15.0 H GLU 67 - H PHE 92 far 0 81 0 - 9.0-10.2 H ILE 100 - H PHE 392 far 0 100 0 - 9.4-70.3 Violated in 0 structures by 0.00 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A): 1 out of 7 assignments used, quality = 1.00: H ALA 95 + H PHE 92 OK 100 100 100 100 4.3-5.1 3241/3.0=73, 431/430=70, 439/421=68, 1111/1728=64...(17) H GLY 57 - H PHE 392 far 0 100 0 - 7.1-70.2 HE21 GLN 101 - H PHE 92 far 0 100 0 - 7.6-11.1 H ALA 95 - H PHE 392 far 0 100 0 - 7.8-71.2 HE21 GLN 101 - H PHE 392 far 0 100 0 - 8.5-71.7 H LEU 122 - H PHE 92 far 0 63 0 - 9.9-16.5 HE21 GLN 59 - H PHE 392 far 0 100 0 - 10.0-62.8 Violated in 5 structures by 0.09 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 15 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.4-3.6 3.6=97, 3.0/413=55, 3219/2401=29, 1863/421=23...(18) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.7-2.9 3.0=100 HA PRO 112 - H PHE 92 far 5 100 5 - 5.0-17.9 HA PRO 112 - H PHE 392 far 0 100 0 - 5.4-63.9 HB3 SER 111 - H PHE 92 far 0 92 0 - 5.7-20.3 HA GLN 105 - H PHE 392 far 0 100 0 - 6.5-65.2 HA GLN 91 - H PHE 392 far 0 98 0 - 7.0-67.6 QA GLY 127 - H PHE 92 far 0 97 0 - 7.1-27.9 HA GLN 105 - H PHE 92 far 0 100 0 - 8.0-18.1 HA GLN 59 - H PHE 92 far 0 76 0 - 8.3-11.0 QA GLY 106 - H PHE 392 far 0 65 0 - 9.1-44.1 HD2 PRO 75 - H PHE 92 far 0 81 0 - 9.2-18.1 QA GLY 121 - H PHE 92 far 0 100 0 - 9.6-16.2 HB3 SER 111 - H PHE 392 far 0 92 0 - 9.6-61.1 QA GLY 106 - H PHE 92 far 0 65 0 - 9.8-18.5 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 2 out of 7 assignments used, quality = 1.00: HA LEU 93 + H PHE 92 OK 99 100 100 99 5.2-5.6 3.0/421=74, 3.6/430=49, 3274/1728=37, 6.3=33...(14) HA3 GLY 94 + H PHE 92 OK 96 100 98 99 5.2-5.8 3220/3.6=60, 3.0/430=55, 3305/419=45, 3.6/426=45...(14) HA LEU 62 - H PHE 92 poor 17 73 23 - 5.0-6.3 HA3 GLY 94 - H PHE 392 far 3 100 3 - 5.2-70.1 HA LEU 84 - H PHE 92 far 0 99 0 - 7.1-9.3 HA LEU 45 - H PHE 92 far 0 99 0 - 9.5-13.1 HA LEU 93 - H PHE 392 far 0 100 0 - 9.9-68.3 Violated in 20 structures by 0.57 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.84: HB2 PHE 92 + H PHE 92 OK 84 89 100 95 2.2-2.7 4.0=54, 444/421=37, 2.4/129=29, 437/430=17...(17) HD2 ARG 66 - H PHE 92 far 0 100 0 - 5.5-11.9 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 100 3.5-4.0 419/422=76, 426/431=57, 4.0/437=55, 1728/1725=47...(20) H PHE 92 - H GLY 394 far 0 99 0 - 7.3-70.6 Violated in 0 structures by 0.00 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 1 out of 7 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 1.9-2.7 423=98, 1111/1725=37, 439/422=29, 3.0/434=22...(21) HE21 GLN 101 - H GLY 94 far 2 100 3 - 4.6-9.2 HE21 GLN 101 - H GLY 394 far 0 100 0 - 4.8-73.4 H GLY 57 - H GLY 394 far 0 100 0 - 5.2-73.4 H ALA 95 - H GLY 394 far 0 100 0 - 5.4-73.0 H LEU 122 - H GLY 94 far 0 63 0 - 7.2-16.4 HE21 GLN 59 - H GLY 394 far 0 100 0 - 8.3-65.8 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 5 assignments used, quality = 1.00: H LEU 96 + H GLY 94 OK 100 100 100 100 3.5-4.1 445/431=62, 3.6/1725=60, 1188/1181=47, 3.0/3368=44...(15) QD PHE 92 + H GLY 94 OK 93 93 100 100 4.3-5.6 2.4/437=64, 4.5/422=55, 148/1181=43, 4.5/430=42...(21) H LEU 96 - H GLY 394 far 2 100 3 - 5.3-73.2 HE22 GLN 59 - H GLY 394 far 0 87 0 - 6.7-67.5 QD PHE 92 - H GLY 394 far 0 93 0 - 8.7-49.9 Violated in 1 structures by 0.01 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 2 out of 6 assignments used, quality = 0.87: HE22 GLN 101 + H GLY 94 OK 77 96 83 98 4.1-8.9 3302/3.0=58, 3306/3.0=56, 1209/1181=38, 447/431=36...(9) HE21 GLN 91 + H GLY 94 OK 42 60 85 83 3.0-7.5 1720/1725=36, 1859/1861=29, 7.0/430=26, 447/431=24...(9) HE22 GLN 105 - H GLY 94 far 10 99 10 - 4.6-16.4 HE22 GLN 105 - H GLY 394 far 5 99 5 - 4.1-69.9 HE22 GLN 101 - H GLY 394 far 2 96 3 - 4.1-74.7 HE21 GLN 91 - H GLY 394 far 2 60 3 - 4.9-70.2 Violated in 4 structures by 0.09 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 4.5-5.3 3.0/431=97, 2.1/1725=96, 6.2=63, 5.4/3368=44...(14) HA ALA 95 - H GLY 394 far 2 100 3 - 5.8-74.1 HA LEU 87 - H GLY 94 far 0 100 0 - 6.9-9.3 HA LEU 87 - H GLY 394 far 0 100 0 - 7.3-64.2 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 14 assignments used, quality = 1.00: HA GLN 91 + H GLY 94 OK 94 98 100 96 3.1-3.9 3220/3.0=50, 1861=41, 3.6/430=35, 1860/431=32...(13) HA PHE 92 + H GLY 94 OK 92 93 100 99 3.4-4.7 3.6/422=52, 3.0/437=41, 3.0/430=40, 3241/431=35...(22) HA GLN 105 - H GLY 394 far 2 100 3 - 4.0-66.8 HA GLN 91 - H GLY 394 far 2 98 3 - 4.2-69.4 QA GLY 127 - H GLY 94 far 0 97 0 - 5.7-27.4 HA GLN 105 - H GLY 94 far 0 100 0 - 6.2-15.7 HA PRO 112 - H GLY 94 far 0 100 0 - 7.0-14.2 HB3 SER 111 - H GLY 94 far 0 92 0 - 7.1-16.6 QA GLY 121 - H GLY 94 far 0 100 0 - 7.1-16.5 HA PRO 112 - H GLY 394 far 0 100 0 - 7.3-65.8 QA GLY 106 - H GLY 394 far 0 65 0 - 7.8-45.5 HA GLN 59 - H GLY 394 far 0 76 0 - 8.6-67.5 HA PHE 92 - H GLY 394 far 0 93 0 - 8.8-71.0 QA GLY 106 - H GLY 94 far 0 65 0 - 9.3-16.6 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: HA3 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.4 3.0=98, 3.6/431=34, 4.4/1725=20, 3305/422=19...(14) HA LEU 93 + H GLY 94 OK 94 96 100 99 3.1-3.5 3.6=55, 3.0/422=39, 2.9/1176=37, 2.9/1178=32...(23) HA2 GLY 94 + H GLY 94 OK 73 73 100 99 2.7-2.9 3.0=98, 3.6/431=34, 4.4/1725=20, 3309/422=14...(12) HA3 GLY 94 - H GLY 394 far 5 99 5 - 3.5-71.8 HA2 GLY 94 - H GLY 394 far 2 73 3 - 2.0-73.3 HA LEU 93 - H GLY 394 far 0 96 0 - 6.1-70.1 HA LEU 62 - H GLY 94 far 0 89 0 - 7.7-9.4 HA LEU 84 - H GLY 94 far 0 100 0 - 8.9-13.0 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 3 assignments used, quality = 0.99: HB2 PHE 92 + H GLY 94 OK 99 100 100 99 4.3-4.7 444/422=74, 4.0/430=52, 3.0/435=40, 2.4/432=37...(17) HB2 PHE 92 - H GLY 394 far 0 100 0 - 8.8-68.6 HD2 ARG 66 - H GLY 94 far 0 97 0 - 9.1-15.5 Violated in 4 structures by 0.02 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 7 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.5-2.8 422=99, 1178/765=39, 1176/4.0=39, 431/439=36...(19) H GLY 94 - H LEU 393 far 0 100 0 - 6.9-69.8 H ARG 123 - H LEU 93 far 0 71 0 - 7.6-16.3 H ALA 117 - H LEU 93 far 0 85 0 - 8.3-11.4 H ALA 61 - H LEU 93 far 0 97 0 - 8.5-11.5 H ALA 117 - H LEU 393 far 0 85 0 - 9.5-63.1 H ALA 61 - H LEU 393 far 0 97 0 - 9.6-70.7 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 8 assignments used, quality = 0.97: H ALA 95 + H LEU 93 OK 97 97 100 100 4.0-4.6 431/422=74, 2.9/1726=53, 3241/3.6=52, 3.6/3309=49...(20) HE21 GLN 101 - H LEU 93 far 5 100 5 - 4.9-8.6 HE21 GLN 101 - H LEU 393 far 2 100 3 - 5.9-74.0 H ALA 95 - H LEU 393 far 0 97 0 - 6.9-70.3 H LEU 122 - H LEU 93 far 0 81 0 - 7.3-14.7 H GLY 57 - H LEU 393 far 0 99 0 - 7.7-73.1 HE21 GLN 59 - H LEU 393 far 0 99 0 - 7.9-65.6 HE21 GLN 59 - H LEU 93 far 0 99 0 - 10.0-14.1 Violated in 6 structures by 0.04 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 2 out of 9 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 2.2-3.7 2.4/444=75, 4.5=67, 4.5/421=44, 147/1173=37...(27) H LEU 96 + H LEU 93 OK 80 87 95 97 4.4-5.4 3.6/1726=38, 4.6/439=36, 4.8/768=33, 3.0/3369=25...(13) HE22 GLN 107 - H LEU 93 far 2 89 3 - 5.2-18.0 HZ PHE 92 - H LEU 93 far 0 71 0 - 5.8-7.2 HE22 GLN 59 - H LEU 393 far 0 100 0 - 6.3-67.3 H LEU 96 - H LEU 393 far 0 87 0 - 7.0-72.6 HZ PHE 92 - H LEU 393 far 0 71 0 - 8.1-67.3 H PHE 50 - H LEU 93 far 0 78 0 - 8.9-10.7 H PHE 50 - H LEU 393 far 0 78 0 - 9.9-65.9 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 0 out of 6 assignments used, quality = 0.00: QE PHE 47 + H LEU 93 far 10 100 10 - 4.9-7.6 H ILE 100 + H LEU 393 far 0 100 0 - 7.3-72.6 QE PHE 47 + H LEU 393 far 0 100 0 - 7.9-45.2 H ARG 103 + H LEU 393 far 0 97 0 - 8.4-69.3 H ARG 103 + H LEU 93 far 0 97 0 - 8.7-13.7 H ILE 100 + H LEU 93 far 0 100 0 - 9.5-13.5 Violated in 20 structures by 1.92 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 3 out of 16 assignments used, quality = 0.99: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.6-3.6 3.6=100 HA GLN 91 + H LEU 93 OK 84 98 90 95 4.5-5.4 3.6/421=53, 1863=35, 3220/3305=32, 1861/422=29...(12) HA PRO 112 + H LEU 93 OK 31 100 38 83 4.3-16.4 3746/1173=31, 3741/1175=29, 108/4.5=20, 385/444=18...(11) HA PRO 112 - H LEU 393 far 2 100 3 - 4.6-66.3 HA GLN 105 - H LEU 393 far 2 100 3 - 4.5-67.4 HA GLN 105 - H LEU 93 far 2 100 3 - 5.2-15.0 HB3 SER 111 - H LEU 93 far 2 92 3 - 4.2-18.9 HA GLN 91 - H LEU 393 far 0 98 0 - 6.4-66.7 QA GLY 127 - H LEU 93 far 0 97 0 - 7.4-26.0 QA GLY 106 - H LEU 393 far 0 65 0 - 7.8-46.0 QA GLY 106 - H LEU 93 far 0 65 0 - 7.9-15.9 QA GLY 121 - H LEU 93 far 0 100 0 - 8.1-14.7 HB3 SER 111 - H LEU 393 far 0 92 0 - 8.8-63.5 HA GLN 59 - H LEU 93 far 0 76 0 - 8.8-11.7 HA GLN 59 - H LEU 393 far 0 76 0 - 9.4-66.6 HD2 PRO 75 - H LEU 93 far 0 81 0 - 9.7-20.5 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.7-2.8 3.0=100 HA3 GLY 94 + H LEU 93 OK 76 99 78 99 4.8-5.1 3.0/422=57, 1.8/3309=38, 3305=37, 3.6/439=37...(17) HA3 GLY 94 - H LEU 393 far 2 99 3 - 5.0-69.2 HA LEU 84 - H LEU 93 far 0 95 0 - 7.1-12.2 HA LEU 93 - H LEU 393 far 0 100 0 - 8.7-70.7 Violated in 0 structures by 0.00 A. Peak 444 from n15no.peaks (3.09, 8.13, 115.07 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.96: HB2 PHE 92 + H LEU 93 OK 96 98 100 98 1.8-2.5 4.4=54, 429/421=47, 437/422=34, 2.4/440=30...(22) HD2 ARG 66 - H LEU 93 far 0 100 0 - 7.8-13.9 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 5 assignments used, quality = 0.95: H LEU 96 + H ALA 95 OK 93 100 100 93 1.9-2.5 452=48, 3.6/1111=45, 1189/1112=21, 4.8/1113=20...(14) QD PHE 92 + H ALA 95 OK 26 93 30 91 3.8-5.5 3.7/3241=24, 4.5/439=22, ~160=20, 148/1113=20...(20) H LEU 96 - H ALA 395 far 0 100 0 - 7.7-73.8 HE22 GLN 59 - H ALA 395 far 0 87 0 - 7.9-67.0 QD PHE 92 - H ALA 395 far 0 93 0 - 9.5-50.4 Violated in 0 structures by 0.00 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.89: HE22 GLN 91 + H ALA 95 OK 89 100 90 99 2.8-8.6 1719/1111=83, 1858/1860=42, ~1064=38, ~1720=37...(9) HE22 GLN 91 - H ALA 395 far 0 100 0 - 7.9-71.7 Violated in 4 structures by 0.58 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.90: HE22 GLN 101 + H ALA 95 OK 79 96 85 97 2.9-7.3 3302/3.6=53, 3306/3.6=52, 433/431=42, 1209/1113=36...(9) HE21 GLN 91 + H ALA 95 OK 53 60 90 99 2.4-8.3 1.7/446=73, ~1719=55, 1720/1111=47, 1859/1860=39...(9) HE22 GLN 105 - H ALA 395 far 5 99 5 - 4.9-70.6 HE22 GLN 101 - H ALA 395 far 0 96 0 - 6.3-75.3 HE22 GLN 105 - H ALA 95 far 0 99 0 - 6.5-15.9 HE21 GLN 91 - H ALA 395 far 0 60 0 - 7.0-71.5 Violated in 1 structures by 0.02 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.9-2.9 3.0=100 HA CYS 49 - H ALA 95 far 0 85 0 - 7.1-9.4 HA LEU 87 - H ALA 395 far 0 92 0 - 7.9-65.6 HA LEU 87 - H ALA 95 far 0 92 0 - 8.2-10.8 HA ALA 95 - H ALA 395 far 0 95 0 - 8.5-75.4 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 2 out of 13 assignments used, quality = 1.00: HA PHE 92 + H ALA 95 OK 98 99 100 99 3.1-3.9 3232/2.9=55, 3241=53, 3.6/439=42, 3.0/426=39...(17) HA GLN 91 + H ALA 95 OK 77 89 93 94 3.4-5.0 3220/3.6=43, 1860=37, 3.6/426=35, 435/431=28...(11) HA GLN 91 - H ALA 395 far 0 89 0 - 5.6-70.7 QA GLY 127 - H ALA 95 far 0 85 0 - 5.9-27.6 HA GLN 105 - H ALA 395 far 0 95 0 - 6.0-67.5 HA ILE 100 - H ALA 395 far 0 73 0 - 7.1-69.6 HA GLN 105 - H ALA 95 far 0 95 0 - 7.8-15.9 HB3 SER 111 - H ALA 95 far 0 99 0 - 7.9-17.8 HA PRO 112 - H ALA 95 far 0 99 0 - 8.0-14.6 HA PRO 112 - H ALA 395 far 0 99 0 - 8.5-66.3 QA GLY 121 - H ALA 95 far 0 97 0 - 9.2-16.3 HA PHE 92 - H ALA 395 far 0 99 0 - 9.5-71.5 HA ILE 100 - H ALA 95 far 0 73 0 - 10.0-13.3 Violated in 1 structures by 0.02 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 3 out of 8 assignments used, quality = 1.00: HA3 GLY 94 + H ALA 95 OK 98 99 100 99 2.7-3.2 3.6=82, 3.0/431=54, 4.4/1111=36, 3220/1860=21...(20) HA LEU 93 + H ALA 95 OK 92 96 100 96 3.2-4.8 3.6/431=45, 3274/1111=36, 3.0/439=34, 3332/1113=24...(19) HA2 GLY 94 + H ALA 95 OK 72 73 100 99 3.2-3.6 3.6=82, 3.0/431=54, 4.4/1111=36, ~1725=17...(16) HA2 GLY 94 - H ALA 395 far 2 73 3 - 4.5-74.6 HA3 GLY 94 - H ALA 395 far 0 99 0 - 5.5-73.1 HA LEU 62 - H ALA 95 far 0 89 0 - 7.4-8.7 HA LEU 93 - H ALA 395 far 0 96 0 - 7.7-70.7 HA LEU 45 - H ALA 95 far 0 100 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 451 from n15no.peaks (3.95, 8.51, 120.96 ppm; 3.54 A): 1 out of 25 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.7-2.9 3.0=100 QA GLY 121 - H GLN 101 far 0 51 0 - 5.4-12.3 HA GLN 91 - H LEU 89 far 0 83 0 - 6.5-7.3 HA GLN 105 - H GLN 101 far 0 58 0 - 6.5-10.0 HA GLN 82 - H LEU 89 far 0 100 0 - 6.9-9.7 HA ALA 116 - H GLN 101 far 0 56 0 - 6.9-10.6 HA ALA 116 - H LEU 89 far 0 71 0 - 7.1-16.6 QA GLY 127 - H GLN 101 far 0 70 0 - 7.2-20.8 HA GLN 105 - H GLN 401 far 0 58 0 - 7.4-74.5 HA GLN 105 - H LEU 89 far 0 73 0 - 7.6-19.1 HA ALA 115 - H GLN 101 far 0 78 0 - 7.7-11.8 HA ALA 115 - H LEU 89 far 0 95 0 - 7.7-18.1 HA ALA 115 - H LEU 389 far 0 95 0 - 8.1-60.4 HA GLN 91 - H LEU 389 far 0 83 0 - 8.7-65.4 HA LEU 89 - H GLN 101 far 0 77 0 - 8.7-15.4 QA GLY 106 - H GLN 101 far 0 87 0 - 8.7-11.1 QA GLY 121 - H GLN 401 far 0 51 0 - 8.7-55.2 HA LEU 89 - H GLN 401 far 0 77 0 - 9.2-70.3 HA GLN 105 - H LEU 389 far 0 73 0 - 9.2-63.0 HA GLN 91 - H GLN 401 far 0 66 0 - 9.4-68.5 QA GLY 106 - H LEU 89 far 0 100 0 - 9.5-20.0 HA ALA 116 - H LEU 389 far 0 71 0 - 9.8-61.1 HA GLN 59 - H LEU 89 far 0 99 0 - 9.8-11.9 HA GLN 59 - H LEU 389 far 0 99 0 - 9.9-63.1 QA GLY 127 - H LEU 89 far 0 87 0 - 9.9-29.1 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.34 A): 2 out of 8 assignments used, quality = 1.00: H ALA 95 + H LEU 96 OK 98 100 100 98 1.9-2.5 445=78, 1111/3.6=49, 1112/1189=23, 1113/4.8=22...(15) HE21 GLN 101 + H LEU 96 OK 82 100 88 93 2.0-5.8 1194/1183=29, 1201/1188=26, 1198/3.8=25, 3.4/1184=24...(18) HE21 GLN 101 - H LEU 396 far 2 100 3 - 4.5-76.2 H GLY 57 - H LEU 396 far 0 100 0 - 7.4-74.1 H ALA 95 - H LEU 396 far 0 100 0 - 7.7-73.8 H LEU 122 - H LEU 96 far 0 63 0 - 7.8-14.2 HE21 GLN 59 - H LEU 396 far 0 100 0 - 9.4-67.9 H GLY 57 - H LEU 96 far 0 100 0 - 9.5-12.0 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 3 assignments used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.5-4.6 466=80, 3.6/3438=71, 3.0/2032=65, 224/4.7=61...(15) H GLU 99 - H GLN 401 far 2 100 3 - 6.2-81.6 H GLU 99 - H LEU 389 far 0 87 0 - 9.9-70.3 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 10 assignments used, quality = 1.00: H ILE 100 + H GLN 101 OK 98 100 100 99 2.1-2.8 231=51, 3.0/474=39, 4.0/3494=26, 4.0/1677=24...(21) H ARG 103 + H GLN 101 OK 87 97 98 92 3.8-4.4 231=43, 242/1793=30, 4.6/467=22, 244/2.9=18...(17) H ILE 100 - H GLN 401 far 2 100 3 - 4.5-79.6 QE PHE 47 - H LEU 89 far 2 87 3 - 4.5-6.1 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 7.3-12.6 QE PHE 47 - H LEU 389 far 0 87 0 - 7.5-43.8 H ARG 103 - H GLN 401 far 0 97 0 - 7.6-76.3 H GLU 67 - H LEU 89 far 0 64 0 - 8.1-10.1 HZ2 TRP 72 - H LEU 389 far 0 87 0 - 8.7-55.3 H TRP 72 - H LEU 89 far 0 64 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 2 out of 10 assignments used, quality = 0.80: HA2 GLY 94 + HE21 GLN 101 OK 58 90 70 91 3.5-9.5 3306/1.7=41, ~3302=36, 3307=32, ~433=17...(13) HA LEU 93 + HE21 GLN 101 OK 53 83 75 86 2.5-6.1 2.9/1199=33, 3332/1201=28, 456/1.7=22, 3260/1202=18...(11) HA3 GLY 94 - HE21 GLN 101 far 7 92 8 - 4.8-10.2 HA2 GLY 94 - HE21 GLN 401 far 2 90 3 - 4.5-74.2 HA LEU 93 - HE21 GLN 401 far 0 83 0 - 5.1-76.6 HA3 GLY 94 - HE21 GLN 401 far 0 92 0 - 5.6-72.7 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 5.9-10.7 HA VAL 104 - HE21 GLN 401 far 0 71 0 - 9.2-73.5 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 9.8-14.1 HA LEU 62 - HE21 GLN 401 far 0 98 0 - 9.9-72.8 Violated in 16 structures by 0.56 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 3 out of 12 assignments used, quality = 0.95: HA2 GLY 94 + HE22 GLN 101 OK 75 90 88 95 2.1-9.8 1.8/3302=53, 3306=48, 455/1.7=41, 3.0/433=26...(10) HA LEU 93 + HE22 GLN 101 OK 60 83 80 91 2.6-5.9 455/1.7=38, ~1199=27, 3332/1209=27, 5.3/3302=25...(10) HA3 GLY 94 + HE22 GLN 101 OK 50 92 58 95 3.5-10.2 3302=52, 1.8/3306=50, ~455=27, 3.0/433=26...(11) HA3 GLY 94 - HE22 GLN 401 far 2 92 3 - 4.5-74.1 HA2 GLY 94 - HE22 GLN 401 far 2 90 3 - 3.7-75.5 HA VAL 104 - HE22 GLN 101 far 0 71 0 - 5.3-11.2 HA LEU 93 - HE22 GLN 401 far 0 83 0 - 5.4-77.9 HA GLU 113 - HE22 GLN 101 far 0 68 0 - 9.2-19.3 HA LEU 62 - HE22 GLN 401 far 0 98 0 - 9.5-74.1 HA VAL 104 - HE22 GLN 401 far 0 71 0 - 9.7-74.6 HA LEU 62 - HE22 GLN 101 far 0 98 0 - 9.9-15.0 HA GLU 113 - HE22 GLN 401 far 0 68 0 - 10.0-71.6 Violated in 6 structures by 0.15 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.1-3.3 467=99, 1793/2.9=51, 1135/4.6=39, 3535/3533=37...(21) H GLN 101 - H ALA 402 far 0 100 0 - 7.0-79.0 H ALA 116 - H ALA 102 far 0 100 0 - 9.4-14.5 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 4 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 97 100 100 98 2.2-2.8 242/2.9=58, 230=51, 454/467=21, 244/3.6=20...(24) H ILE 100 + H ALA 102 OK 94 100 98 96 3.6-4.6 230=47, 3.6/2033=31, 4.7/467=28, 3.0/3497=21...(20) H ILE 100 - H ALA 402 far 0 100 0 - 5.4-80.9 H ARG 103 - H ALA 402 far 0 100 0 - 7.7-77.6 Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 2.5-3.4 3.6=100 HA ALA 95 - H LEU 396 far 0 100 0 - 9.2-74.8 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 4 assignments used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.7-2.9 3.0=100 HA LEU 96 - H LEU 396 far 0 99 0 - 6.3-75.4 HA GLU 90 - H LEU 396 far 0 76 0 - 6.6-70.0 HA GLU 90 - H LEU 96 far 0 76 0 - 7.3-8.9 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 9 assignments used, quality = 1.00: HA2 GLY 94 + H LEU 96 OK 86 90 100 96 3.6-4.3 3.6/445=48, 4.4/1721=27, 3.0/432=26, 3340/3.8=24...(15) HA3 GLY 94 + H LEU 96 OK 86 92 100 94 4.1-4.8 3.6/445=48, 4.4/1721=27, 3.0/432=26, 6.5=22...(15) HA LEU 93 + H LEU 96 OK 82 83 100 99 2.9-3.7 3332/1188=48, 3330/1185=47, 3274/3.6=38, 3260/1189=32...(16) HA3 GLY 94 - H LEU 396 far 2 92 3 - 5.4-72.6 HA2 GLY 94 - H LEU 396 far 2 90 3 - 5.0-74.1 HA LEU 93 - H LEU 396 far 0 83 0 - 7.4-72.9 HA LEU 62 - H LEU 96 far 0 98 0 - 7.8-10.3 HA VAL 104 - H LEU 396 far 0 71 0 - 8.8-67.5 HA VAL 104 - H LEU 96 far 0 71 0 - 9.3-15.1 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 2 assignments used, quality = 0.80: HA GLN 101 + H LEU 96 OK 80 100 80 100 4.9-8.5 3331/1188=74, 3509/3.8=70, 434/1183=61, 1752/1189=53...(16) HA GLN 101 - H LEU 396 far 2 100 3 - 3.2-72.9 Violated in 20 structures by 1.19 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.3-5.1 4.8=100 HD3 PRO 97 - H LEU 396 far 5 100 5 - 6.0-74.6 HB2 PHE 50 - H LEU 96 far 0 68 0 - 6.8-11.0 QD ARG 103 - H LEU 96 far 0 97 0 - 7.3-13.5 QD ARG 103 - H LEU 396 far 0 97 0 - 8.1-48.5 QD ARG 124 - H LEU 96 far 0 96 0 - 8.7-20.0 Violated in 4 structures by 0.02 A. Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 2 out of 7 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 2.8-3.6 3.6=100 HA PRO 98 - H GLU 399 far 2 100 3 - 4.7-83.3 HA ALA 102 - H GLU 399 far 0 73 0 - 5.9-81.1 HA ALA 102 - H GLU 99 far 0 73 0 - 6.3-8.6 HA GLU 99 - H GLU 399 far 0 100 0 - 7.7-83.0 HA ARG 103 - H GLU 99 far 0 68 0 - 8.0-9.9 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 100 100 100 100 2.7-3.9 2.5/1190=85, 5.6=66, 1.8/3444=64, 3.8/1191=35...(16) HD2 PRO 97 + H GLU 99 OK 71 83 88 98 5.0-6.9 3.6/1190=70, 3.0/1191=40, 5.5/3444=35, 5.5/3445=34...(14) HA GLU 54 - H GLU 99 far 5 99 5 - 5.9-12.3 HD2 PRO 97 - H GLU 399 far 4 83 5 - 4.5-80.9 HD3 PRO 98 - H GLU 399 far 2 100 3 - 4.3-84.1 QA GLY 128 - H GLU 99 far 0 100 0 - 7.2-22.2 HA GLU 54 - H GLU 399 far 0 99 0 - 8.5-82.2 HD3 PRO 58 - H GLU 399 far 0 76 0 - 9.9-78.9 HD3 PRO 58 - H GLU 99 far 0 76 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 4 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.5-4.6 453=100, 3438/3.6=79, 2032/3.0=76, 4.7/224=69...(15) H GLN 101 - H GLU 399 far 2 100 3 - 6.2-81.6 H ALA 116 - H GLU 99 far 0 96 0 - 9.7-15.5 H LEU 89 - H GLU 399 far 0 93 0 - 9.9-70.3 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 5 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.1-3.3 457=93, 2.9/1793=47, 4.6/1135=38, 3533/4.1=36...(21) H ALA 102 - H GLN 401 far 0 99 0 - 7.0-79.0 H GLY 106 - H GLN 101 far 0 78 0 - 7.7-10.1 H LEU 45 - H LEU 389 far 0 62 0 - 9.3-59.2 H GLY 106 - H GLN 401 far 0 78 0 - 9.9-72.7 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 = 0.88: QD PHE 92 + H LEU 89 OK 67 77 88 100 4.7-6.7 3200/4.8=54, 142/4.4=51, 2.4/473=50, 3192/3.0=49...(12) H LEU 96 + H GLN 101 OK 65 100 65 100 5.2-7.6 462/2.9=66, 1188/1140=64, 1183/4109=58, 1189/1141=53...(14) H LEU 96 - H GLN 401 far 5 100 5 - 2.1-74.3 QD PHE 92 - H GLN 401 far 2 93 3 - 5.6-54.6 QD PHE 92 - H GLN 101 far 2 93 3 - 6.2-10.8 HE22 GLN 59 - H LEU 389 far 0 70 0 - 7.3-62.6 H LEU 96 - H LEU 89 far 0 87 0 - 8.9-10.8 Violated in 18 structures by 0.46 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.53 A): 2 out of 12 assignments used, quality = 0.99: HA PRO 98 + H GLN 101 OK 97 100 98 99 3.5-4.8 3438=67, 3433/2.9=38, 3437/467=31, 3.6/453=31...(19) HA GLU 99 + H GLN 101 OK 58 96 63 97 4.2-5.3 2032=42, 3.0/453=35, 3.6/454=28, 2033/467=28...(17) HA LEU 86 - H LEU 89 poor 17 51 43 80 3.8-5.9 3.6/366=28, 408/404=28, 3088=27, 1886/4.0=22...(9) HA PRO 98 - H GLN 401 far 0 100 0 - 5.8-80.9 HA ARG 103 - H GLN 101 far 0 85 0 - 6.1-7.2 HA LEU 118 - H GLN 101 far 0 60 0 - 6.6-12.5 HA GLU 99 - H GLN 401 far 0 96 0 - 7.7-79.9 HA GLU 76 - H LEU 89 far 0 44 0 - 7.8-17.9 HA PRO 98 - H LEU 389 far 0 87 0 - 8.9-71.4 HA ARG 103 - H GLN 401 far 0 85 0 - 9.2-74.0 HA GLU 99 - H LEU 389 far 0 80 0 - 9.4-68.8 HA LEU 118 - H GLN 401 far 0 60 0 - 9.6-70.6 Violated in 19 structures by 0.35 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 2 out of 22 assignments used, quality = 0.63: HD3 PRO 112 + H LEU 89 OK 44 51 90 95 2.0-24.9 2.3/1129=54, 2.3/3813=47, 411/404=41, 3758/4.0=20...(13) HA LEU 84 + H LEU 89 OK 35 74 63 76 3.0-6.2 3020/4.7=30, 3017/366=26, 3131/7.2=15, 3123/7.5=14...(8) HA LEU 93 - H GLN 101 far 10 65 15 - 4.3-9.1 HA ARG 66 - H LEU 89 far 10 64 15 - 5.1-7.6 HD3 PRO 112 - H LEU 389 far 5 51 10 - 3.3-62.6 HA LEU 93 - H GLN 401 far 3 65 5 - 4.4-74.7 HA2 GLY 94 - H GLN 401 far 2 98 3 - 4.8-72.3 HA3 GLY 94 - H GLN 401 far 0 78 0 - 6.2-70.8 HA LEU 62 - H LEU 89 far 0 87 0 - 6.3-8.5 HA LEU 93 - H LEU 89 far 0 51 0 - 6.4-9.3 HA2 GLY 94 - H GLN 101 far 0 98 0 - 6.6-10.3 HA VAL 104 - H GLN 101 far 0 87 0 - 7.1-8.7 HA LYS 80 - H LEU 89 far 0 81 0 - 7.3-12.7 HA LEU 45 - H LEU 389 far 0 74 0 - 7.5-61.4 HA GLU 113 - H LEU 89 far 0 68 0 - 8.0-20.2 HA3 GLY 94 - H LEU 389 far 0 62 0 - 8.0-67.9 HA3 GLY 94 - H GLN 101 far 0 78 0 - 8.2-12.0 HA3 GLY 94 - H LEU 89 far 0 62 0 - 8.3-10.0 HA2 GLY 94 - H LEU 89 far 0 83 0 - 8.5-11.0 HA GLU 113 - H LEU 389 far 0 68 0 - 8.6-61.1 HA2 GLY 94 - H LEU 389 far 0 83 0 - 8.8-69.4 HA VAL 104 - H LEU 89 far 0 70 0 - 9.8-21.7 Violated in 6 structures by 0.25 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.5-2.8 2.9=100 HA GLN 101 - H GLN 401 far 0 100 0 - 5.1-77.5 HA GLN 101 - H LEU 89 far 0 87 0 - 8.5-16.7 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 6 assignments used, quality = 0.99: HB2 PHE 92 + H LEU 89 OK 99 100 100 99 4.0-5.5 3168/3.0=85, ~3192=45, 3185/4.8=45, 3238/1133=32...(9) HD2 ARG 66 - H LEU 89 far 5 97 5 - 6.4-10.4 HA CYS 69 - H LEU 89 far 0 90 0 - 7.1-10.0 HB2 PHE 92 - H GLN 401 far 0 87 0 - 7.9-72.2 HB2 PHE 92 - H GLN 101 far 0 87 0 - 8.0-13.1 HB2 CYS 49 - H LEU 389 far 0 85 0 - 9.9-67.2 Violated in 3 structures by 0.10 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 3.5-3.6 3.6=98, 3.0/3494=49, 3.2/1677=44, 3.0/454=34...(22) HA PRO 112 - H LEU 89 poor 16 62 25 - 4.2-21.5 HB3 SER 111 - H LEU 89 far 11 84 13 - 3.4-23.4 HA ILE 100 - H GLN 401 far 2 98 3 - 3.8-76.7 HA PRO 112 - H LEU 389 far 0 62 0 - 5.1-62.9 QA GLY 121 - H GLN 101 far 0 71 0 - 5.4-12.3 HB3 SER 111 - H LEU 389 far 0 84 0 - 6.2-61.4 HA PHE 92 - H LEU 89 far 0 83 0 - 6.2-7.3 HA GLN 105 - H GLN 101 far 0 63 0 - 6.5-10.0 HD2 PRO 75 - H LEU 89 far 0 87 0 - 6.8-15.2 HA GLN 105 - H GLN 401 far 0 63 0 - 7.4-74.5 HA GLN 105 - H LEU 89 far 0 49 0 - 7.6-19.1 HA PHE 92 - H GLN 401 far 0 98 0 - 7.7-72.0 HA PHE 92 - H GLN 101 far 0 98 0 - 8.0-13.2 QA GLY 121 - H GLN 401 far 0 71 0 - 8.7-55.2 HB3 SER 111 - H GLN 101 far 0 99 0 - 8.8-17.1 HA GLN 105 - H LEU 389 far 0 49 0 - 9.2-63.0 HB3 SER 79 - H LEU 89 far 0 86 0 - 9.5-14.9 Violated in 15 structures by 0.01 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.6-4.8 3.0/1197=77, 434/1194=76, 3523=71, 4089/3.4=71...(27) HA GLN 101 - HE21 GLN 401 far 0 100 0 - 6.4-78.9 Violated in 7 structures by 0.09 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 1 out of 8 assignments used, quality = 0.95: HA PRO 98 + HE21 GLN 101 OK 95 100 95 100 3.0-6.0 3436=86, 478/1.7=78, 3438/481=55, 4094/3.4=52...(15) HA PRO 98 - HE21 GLN 401 far 7 100 8 - 5.3-82.9 HA GLU 99 - HE21 GLN 101 far 7 96 8 - 2.9-9.1 HA GLU 99 - HE21 GLN 401 far 2 96 3 - 3.7-81.1 HA ARG 103 - HE21 GLN 101 far 0 85 0 - 6.6-11.0 HA ARG 103 - HE21 GLN 401 far 0 85 0 - 6.8-75.2 HA LEU 118 - HE21 GLN 401 far 0 60 0 - 7.9-73.5 HA LEU 118 - HE21 GLN 101 far 0 60 0 - 8.1-14.3 Violated in 18 structures by 0.67 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.96: HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 3.1-5.7 475/1.7=87, 434/3.4=79, 4089/3.4=79, 5.8=64...(23) HD3 PRO 109 - HE22 GLN 101 far 2 68 3 - 6.3-14.6 HA GLN 101 - HE22 GLN 401 far 0 96 0 - 6.5-80.1 HD3 PRO 109 - HE22 GLN 401 far 0 68 0 - 9.8-73.0 Violated in 14 structures by 0.20 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 1 out of 9 assignments used, quality = 0.62: HA PRO 98 + HE22 GLN 101 OK 62 100 63 100 3.3-7.0 476/1.7=82, 4094/3.4=53, 4095/3.4=50, 3433/477=47...(11) HA GLU 99 - HE22 GLN 101 far 7 96 8 - 2.8-10.3 HA PRO 98 - HE22 GLN 401 far 2 100 3 - 4.1-84.2 HA GLU 99 - HE22 GLN 401 far 2 96 3 - 4.6-82.2 HA ARG 103 - HE22 GLN 101 far 0 85 0 - 6.4-11.9 HA LEU 118 - HE22 GLN 101 far 0 60 0 - 7.1-15.3 HA ARG 103 - HE22 GLN 401 far 0 85 0 - 7.1-76.3 HA LEU 118 - HE22 GLN 401 far 0 60 0 - 7.2-71.9 HA PHE 50 - HE22 GLN 101 far 0 78 0 - 9.5-15.6 Violated in 19 structures by 1.38 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 101 far 15 97 15 - 2.9-7.3 HE21 GLN 101 - HE22 GLN 401 far 0 100 0 - 4.1-83.4 H ALA 95 - HE22 GLN 401 far 0 97 0 - 6.3-75.3 H LEU 122 - HE22 GLN 101 far 0 81 0 - 7.0-14.8 HE21 GLN 59 - HE22 GLN 401 far 0 99 0 - 7.2-74.6 H LEU 122 - HE22 GLN 401 far 0 81 0 - 7.4-76.5 H GLY 57 - HE22 GLN 401 far 0 99 0 - 7.9-81.0 HE21 GLN 59 - HE22 GLN 101 far 0 99 0 - 8.1-17.9 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 4 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 2 81 3 - 3.1-11.6 HE22 GLN 101 - HE21 GLN 401 far 0 100 0 - 4.1-83.4 HE22 GLN 105 - HE21 GLN 401 far 0 81 0 - 4.9-78.3 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 4.66 A): 1 out of 7 assignments used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.4-5.1 1135/1197=76, 4109/1194=75, 4105/3.4=69, 2.9/475=67...(25) H GLN 101 - HE21 GLN 401 far 5 100 5 - 5.1-80.4 H GLY 127 - HE21 GLN 101 far 2 96 3 - 6.1-26.6 H GLN 59 - HE21 GLN 401 far 0 96 0 - 6.5-76.8 H ALA 116 - HE21 GLN 101 far 0 100 0 - 7.3-15.2 H ALA 116 - HE21 GLN 401 far 0 100 0 - 8.3-72.9 H GLN 59 - HE21 GLN 101 far 0 96 0 - 9.5-14.5 Violated in 4 structures by 0.04 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.41 A): 1 out of 8 assignments used, quality = 1.00: H GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.4-6.2 481/1.7=95, 4109/3.4=88, 4105/3.4=84, 1135/4.6=81...(22) H GLN 101 - HE22 GLN 401 far 7 100 8 - 6.4-81.5 H GLY 127 - HE22 GLN 101 far 5 96 5 - 4.6-27.8 H ALA 116 - HE22 GLN 101 far 2 100 3 - 6.2-16.5 H ALA 116 - HE22 GLN 401 far 2 100 3 - 6.7-74.1 H GLN 59 - HE22 GLN 401 far 2 96 3 - 5.3-75.5 H GLN 59 - HE22 GLN 101 far 0 96 0 - 7.9-16.0 H LEU 89 - HE22 GLN 101 far 0 99 0 - 9.1-13.4 Violated in 16 structures by 0.32 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 97 + H ALA 102 far 0 68 0 - 6.1-8.1 HA PRO 97 + H ALA 402 far 0 68 0 - 7.8-79.2 HA HIS 51 + H ALA 402 far 0 92 0 - 9.3-73.0 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 6 assignments used, quality = 1.00: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.7-2.9 2.9=100 HA GLU 99 + H ALA 102 OK 60 97 75 82 3.0-4.9 2033=39, 2032/467=24, 3.6/230=20, 5.3/3437=15...(12) HA PRO 98 + H ALA 102 OK 57 83 83 83 3.2-5.1 3438/467=26, 3437=24, 3448/2.9=22, 3433/3.6=22...(11) HA ALA 102 - H ALA 402 far 2 98 3 - 4.6-79.3 HA PRO 98 - H ALA 402 far 0 83 0 - 4.9-80.7 HA GLU 99 - H ALA 402 far 0 97 0 - 7.6-81.3 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 3 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.4-3.6 3.6=100 HA GLN 101 - H ALA 402 far 2 96 3 - 5.3-77.2 HD3 PRO 109 - H ALA 102 far 0 68 0 - 7.1-12.5 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 10 assignments used, quality = 0.95: H ARG 103 + H VAL 104 OK 95 97 100 97 2.2-3.1 495/494=32, 4.7=30, 3568/3569=29, 3566/4.3=22...(22) HZ2 TRP 72 - H GLU 41 far 0 85 0 - 5.4-11.2 H ILE 100 - H VAL 104 far 0 100 0 - 5.5-8.4 H TRP 72 - H GLU 341 far 0 62 0 - 5.7-63.3 HZ2 TRP 72 - H GLU 341 far 0 85 0 - 6.3-59.0 H TRP 72 - H GLU 41 far 0 62 0 - 6.5-10.5 QE PHE 47 - H GLU 341 far 0 85 0 - 6.6-42.3 H ARG 103 - H VAL 404 far 0 97 0 - 7.3-75.9 H ILE 100 - H VAL 404 far 0 100 0 - 8.9-77.0 QE PHE 47 - H GLU 41 far 0 85 0 - 8.9-12.4 Violated in 5 structures by 0.05 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 1.8-4.4 491=99, 1232/4.4=41, 529/4.8=31, 527/500=19...(11) HE21 GLN 107 + H ARG 108 OK 34 73 68 69 2.5-6.4 508/3.6=23, 6.5=19, 6.7/491=18, 506/5.9=10...(11) H SER 111 - H ARG 108 far 2 99 3 - 4.6-8.3 H GLN 107 - H ARG 408 far 0 100 0 - 9.4-68.3 Violated in 5 structures by 0.12 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 9 assignments used, quality = 0.95: HA VAL 104 + HE22 GLN 107 OK 95 100 95 100 1.8-6.0 489/1.7=78, 3588/2.3=66, 3571=57, 3.6/512=49...(15) HA3 GLY 110 - HE22 GLN 107 far 2 87 3 - 5.0-13.2 HD2 PRO 126 - HE22 GLN 407 far 0 81 0 - 6.1-81.8 HA2 GLY 94 - HE22 GLN 407 far 0 95 0 - 6.4-66.1 HD3 PRO 112 - HE22 GLN 107 far 0 100 0 - 7.4-15.9 HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 8.1-23.0 HA GLU 113 - HE22 GLN 107 far 0 100 0 - 8.5-16.5 HD3 PRO 58 - HE22 GLN 107 far 0 93 0 - 8.9-18.1 HA2 GLY 94 - HE22 GLN 107 far 0 95 0 - 9.1-17.0 Violated in 5 structures by 0.17 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 10 assignments used, quality = 0.92: HA VAL 104 + HE21 GLN 107 OK 92 100 93 100 1.8-5.6 488/1.7=75, 3588/2.3=64, 3573=48, 2.3/1240=40...(19) HA2 GLY 94 - HE21 GLN 407 far 2 99 3 - 5.6-65.1 HD2 PRO 126 - HE21 GLN 407 far 2 63 3 - 4.4-80.9 HA3 GLY 110 - HE21 GLN 107 far 0 71 0 - 5.9-12.8 HD3 PRO 112 - HE21 GLN 107 far 0 96 0 - 7.5-15.9 HA2 GLY 94 - HE21 GLN 107 far 0 99 0 - 8.0-18.3 HD3 PRO 58 - HE21 GLN 107 far 0 81 0 - 8.5-18.8 HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 9.0-23.0 HD2 PRO 97 - HE21 GLN 107 far 0 73 0 - 9.8-14.1 HA GLU 113 - HE21 GLN 107 far 0 100 0 - 9.8-15.6 Violated in 6 structures by 0.23 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.92: H GLY 106 + H GLN 107 OK 92 99 100 94 2.2-2.8 4.5=64, 4.5/509=30, 3.6/527=30, 524/528=29...(8) H ALA 102 - H GLN 107 far 0 99 0 - 7.5-9.7 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 = 0.91: H ARG 108 + H GLN 107 OK 91 99 100 91 1.8-4.4 487=60, 4.4/1232=35, 4.8/529=26, 3.0/525=17...(12) H ARG 124 - H GLN 407 far 0 81 0 - 5.8-77.8 H ARG 124 - H GLN 107 far 0 81 0 - 9.1-16.5 H ARG 108 - H GLN 407 far 0 99 0 - 9.4-68.3 Violated in 8 structures by 0.29 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 4 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.2-2.8 4.5=100 HE21 GLN 107 + H GLY 106 OK 66 73 100 90 3.1-6.0 506/2.5=35, ~503=35, 6.7/490=34, 489/6.9=22...(9) H SER 111 - H GLY 106 far 0 99 0 - 8.2-12.3 HE21 GLN 107 - H GLY 406 far 0 73 0 - 8.8-71.2 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 2.4-3.3 4.5=100 H GLN 105 - H GLY 406 far 0 99 0 - 9.7-71.5 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 6 assignments used, quality = 0.99: H VAL 104 + H GLN 105 OK 99 100 100 100 2.3-2.8 637=84, 2.9/1219=49, 728/3577=38, 3569/1217=34...(17) H GLY 121 - H GLN 105 far 0 100 0 - 4.7-13.6 H VAL 104 - H GLN 405 far 0 100 0 - 6.8-73.7 H ALA 115 - H GLN 105 far 0 73 0 - 7.1-11.3 H GLY 121 - H GLN 405 far 0 100 0 - 8.1-73.5 H ALA 115 - H GLN 405 far 0 73 0 - 9.8-69.9 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 = 0.87: H ARG 103 + H GLN 105 OK 87 87 100 100 3.2-4.3 486/494=72, 4.0/1217=58, 3.6/513=57, 3.7/1218=46...(16) H ARG 103 - H GLN 405 far 0 87 0 - 6.3-75.3 H ILE 100 - H GLN 105 far 0 95 0 - 7.0-9.5 H ILE 100 - H GLN 405 far 0 95 0 - 9.4-77.3 Violated in 3 structures by 0.02 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 6 assignments used, quality = 1.00: HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 2.2-5.8 1591=92, 1587/3.8=74, 497/1.7=71, 2.1/1223=68...(13) HA PRO 98 - HE21 GLN 105 far 6 63 10 - 5.1-10.5 HA PRO 98 - HE21 GLN 405 far 3 63 5 - 4.0-78.2 HA ALA 102 - HE21 GLN 405 far 0 100 0 - 6.8-74.3 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 6.8-11.4 HA GLU 99 - HE21 GLN 405 far 0 87 0 - 8.1-76.3 Violated in 10 structures by 0.20 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 1 out of 7 assignments used, quality = 0.88: HA ALA 102 + HE22 GLN 105 OK 88 98 90 100 2.0-6.7 496/1.7=84, 1587/3.8=78, ~4097=65, 1588/2.3=65...(14) HA PRO 98 - HE22 GLN 105 far 10 83 13 - 5.8-10.5 HA PRO 98 - HE22 GLN 405 far 4 83 5 - 3.6-79.4 HA ALA 102 - HE22 GLN 405 far 2 98 3 - 6.3-75.1 HA GLU 99 - HE22 GLN 105 far 2 97 3 - 6.5-12.6 HA GLU 99 - HE22 GLN 405 far 0 97 0 - 7.6-77.1 HA PHE 50 - HE22 GLN 405 far 0 100 0 - 9.9-68.3 Violated in 7 structures by 0.41 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 5 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 3.0=100 HA ARG 123 - H ARG 408 far 0 93 0 - 7.1-77.2 HA ARG 124 - H ARG 408 far 0 68 0 - 7.6-78.1 HA PRO 75 - H ARG 108 far 0 98 0 - 8.9-32.8 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 2 assignments used, quality = 0.00: HA ALA 102 + H ARG 108 far 0 98 0 - 6.8-12.0 HD2 PRO 112 + H ARG 108 far 0 99 0 - 7.7-13.0 Violated in 20 structures by 5.35 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 1 out of 11 assignments used, quality = 0.37: HA GLN 105 + H ARG 108 OK 37 95 48 82 3.6-8.1 3632/4.3=47, 3638/6.2=29, 527/491=29, 3637/6.2=28 QA GLY 121 - H ARG 408 far 2 97 3 - 3.1-52.8 QA GLY 127 - H ARG 108 far 2 85 3 - 5.7-22.6 HA PRO 112 - H ARG 108 far 0 99 0 - 5.9-12.5 HA GLN 105 - H ARG 408 far 0 95 0 - 6.3-68.1 QA GLY 121 - H ARG 108 far 0 97 0 - 6.5-13.4 HB3 SER 111 - H ARG 108 far 0 99 0 - 7.5-11.7 HA ILE 100 - H ARG 108 far 0 73 0 - 7.7-13.0 HD2 PRO 75 - H ARG 108 far 0 95 0 - 8.3-35.4 QA GLY 127 - H ARG 408 far 0 85 0 - 8.4-53.0 HA PHE 92 - H ARG 108 far 0 99 0 - 9.5-21.8 Violated in 16 structures by 1.60 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.69: HD2 PRO 109 + H ARG 108 OK 69 78 100 88 1.2-4.1 4.8=54, 2.3/1247=25, 2.3/1249=22, 3669/3.9=20...(9) HD2 PRO 109 - H ARG 408 far 0 78 0 - 9.3-66.4 Violated in 3 structures by 0.07 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 3 assignments used, quality = 0.00: HD3 PRO 75 + H ARG 108 far 0 71 0 - 8.8-33.7 QD ARG 124 + H ARG 408 far 0 87 0 - 9.3-55.8 QD ARG 124 + H ARG 108 far 0 87 0 - 9.4-18.3 Violated in 20 structures by 9.68 A. Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 3 out of 14 assignments used, quality = 0.96: QA GLY 106 + HE22 GLN 107 OK 93 100 95 98 2.7-6.3 ~1232=59, 506/1.7=51, 5.3/512=40, 4.3/504=37...(11) HA GLN 105 + HE22 GLN 107 OK 30 73 45 92 3.2-8.1 3.0/512=63, 5.4/488=44, 6.2/1243=22, 506/1.7=19...(8) HA ALA 115 + HE22 GLN 107 OK 20 95 33 66 4.3-9.8 3937/3914=48, 3942/3919=24, 506/1.7=10, 584/627=5 HA LEU 89 - HE22 GLN 107 far 5 93 5 - 5.6-20.1 QA GLY 121 - HE22 GLN 107 far 3 65 5 - 3.1-13.2 QA GLY 127 - HE22 GLN 107 far 2 87 3 - 5.2-21.0 HA ALA 116 - HE22 GLN 107 far 2 71 3 - 5.2-12.7 QA GLY 121 - HE22 GLN 407 far 0 65 0 - 6.7-57.5 HA GLN 105 - HE22 GLN 407 far 0 73 0 - 7.3-68.5 QA GLY 127 - HE22 GLN 407 far 0 87 0 - 8.0-57.8 QA GLY 106 - HE22 GLN 407 far 0 100 0 - 9.3-53.6 HA GLN 91 - HE22 GLN 107 far 0 83 0 - 9.4-20.9 HA ALA 115 - HE22 GLN 407 far 0 95 0 - 9.6-68.6 HA GLN 91 - HE22 GLN 407 far 0 83 0 - 9.8-61.3 Violated in 3 structures by 0.04 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 2 out of 8 assignments used, quality = 0.99: HA GLN 107 + HE22 GLN 107 OK 98 99 100 99 1.8-5.4 508/1.7=72, 5.6=71, ~1232=58, 4.3/503=37...(10) HA ARG 108 + HE22 GLN 107 OK 31 87 45 79 2.7-8.4 468/4.0=35, 8.3=22, 6.9/503=21, 508/1.7=19...(8) HA LEU 122 - HE22 GLN 107 far 13 76 18 - 2.1-13.6 HA LEU 122 - HE22 GLN 407 far 2 76 3 - 4.0-78.2 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 6.6-17.4 HA ARG 123 - HE22 GLN 407 far 0 99 0 - 6.8-80.5 HB2 SER 111 - HE22 GLN 107 far 0 73 0 - 8.4-15.4 HA ARG 108 - HE22 GLN 407 far 0 87 0 - 9.1-67.0 Violated in 1 structures by 0.01 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 124 + HE21 GLN 407 far 2 97 3 - 4.5-59.7 QD ARG 124 + HE21 GLN 107 far 0 97 0 - 7.7-17.5 QD ARG 74 + HE21 GLN 107 far 0 90 0 - 8.5-35.8 HD3 PRO 97 + HE21 GLN 107 far 0 71 0 - 9.0-14.8 Violated in 20 structures by 5.82 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 2 out of 13 assignments used, quality = 0.92: QA GLY 106 + HE21 GLN 107 OK 88 100 90 98 2.7-6.3 ~1232=57, 503/1.7=49, 4.3/508=41, 3611=36...(13) HA GLN 105 + HE21 GLN 107 OK 33 89 40 94 1.8-7.5 ~512=44, 5.4/489=42, 4.3/1240=30, 6.2/1238=19...(11) HA ALA 115 - HE21 GLN 107 poor 16 83 38 53 3.9-9.9 3937/1240=30, 3942/3920=23, 503/1.7=11 HA LEU 89 - HE21 GLN 107 far 4 81 5 - 5.9-21.3 QA GLY 127 - HE21 GLN 107 far 2 97 3 - 5.1-21.2 QA GLY 121 - HE21 GLN 107 far 2 83 3 - 2.7-13.9 HA PRO 112 - HE21 GLN 107 far 2 76 3 - 5.5-13.5 HA GLN 105 - HE21 GLN 407 far 0 89 0 - 6.2-67.9 QA GLY 127 - HE21 GLN 407 far 0 97 0 - 6.8-57.0 QA GLY 121 - HE21 GLN 407 far 0 83 0 - 7.2-56.7 QA GLY 106 - HE21 GLN 407 far 0 100 0 - 8.0-53.3 HA GLN 91 - HE21 GLN 407 far 0 95 0 - 8.4-60.3 HA GLN 91 - HE21 GLN 107 far 0 95 0 - 9.1-22.4 Violated in 9 structures by 0.11 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 2 out of 4 assignments used, quality = 0.81: HA ARG 103 + HE21 GLN 107 OK 65 100 75 86 2.0-9.0 5.4/489=46, 4.9/1240=28, 3.0/1238=25, ~1243=18...(9) HA LEU 118 + HE21 GLN 107 OK 45 99 58 79 3.0-11.8 3.0/1239=49, 887/1240=38, 3.8/3920=24, 3570/489=12 HA LEU 86 - HE21 GLN 107 far 2 100 3 - 6.0-26.1 HA LEU 118 - HE21 GLN 407 far 0 99 0 - 8.0-72.5 Violated in 5 structures by 0.42 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A): 2 out of 9 assignments used, quality = 0.97: HA GLN 107 + HE21 GLN 107 OK 96 99 100 96 2.4-5.4 5.6=51, 504/1.7=50, ~1232=46, 4.3/506=30...(13) HA ARG 108 + HE21 GLN 107 OK 25 87 35 83 2.4-8.5 468/4.0=29, 3634/1240=21, 6.9/506=16, 8.3=16...(12) HA LEU 122 - HE21 GLN 107 far 9 76 13 - 3.7-14.7 HA LEU 122 - HE21 GLN 407 far 2 76 3 - 5.2-77.5 HA ARG 123 - HE21 GLN 407 far 0 99 0 - 6.9-79.9 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 7.8-17.7 HB2 SER 111 - HE21 GLN 107 far 0 73 0 - 8.6-15.6 HA PRO 75 - HE21 GLN 107 far 0 90 0 - 8.9-35.4 HA ARG 108 - HE21 GLN 407 far 0 87 0 - 9.7-66.4 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 3.7-4.6 3577/1234=79, 3.6/528=74, 4.5/490=65, 3.0/527=48...(14) H GLN 105 - H GLN 407 far 0 99 0 - 9.1-69.5 Violated in 1 structures by 0.00 A. Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 511 from n15no.peaks (6.90, 7.49, 112.33 ppm; 2.40 A): 1 out of 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 0 90 0 - 4.4-17.2 H PHE 50 - HE21 GLN 407 far 0 99 0 - 6.7-59.3 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 7.0-17.6 HZ PHE 92 - HE21 GLN 407 far 0 97 0 - 8.6-68.1 QD PHE 92 - HE21 GLN 407 far 0 90 0 - 8.9-47.0 HE22 GLN 59 - HE21 GLN 107 far 0 96 0 - 9.0-20.1 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 = 0.79: H GLN 105 + HE22 GLN 107 OK 79 92 93 93 3.5-6.5 3.6/488=68, 4.4/1243=35, 5.3/503=29, 509/6.7=18...(8) H GLN 105 - HE22 GLN 407 far 0 92 0 - 9.0-70.2 Violated in 8 structures by 0.34 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.3-4.1 1594=69, 1587/1216=63, 2.1/1218=54, 3.6/495=46...(13) HA PRO 98 - H GLN 405 far 2 83 3 - 5.3-76.7 HA ALA 102 - H GLN 405 far 0 98 0 - 7.6-75.9 HA PRO 98 - H GLN 105 far 0 83 0 - 7.8-10.3 HA GLU 99 - H GLN 105 far 0 97 0 - 7.9-9.8 HD2 PRO 112 - H GLN 105 far 0 99 0 - 8.5-14.6 HA GLU 99 - H GLN 405 far 0 97 0 - 9.1-79.0 Violated in 7 structures by 0.08 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 2 out of 11 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 44 65 80 84 4.3-5.0 4.4/1216=35, 2.5/509=27, 5.3=24, 5.3/1215=22...(9) QA GLY 121 - H GLN 105 far 2 100 3 - 2.3-12.8 HB3 SER 111 - H GLN 105 far 0 92 0 - 7.4-14.8 QA GLY 121 - H GLN 405 far 0 100 0 - 7.6-55.0 HA GLN 91 - H GLN 405 far 0 98 0 - 8.1-64.3 HA GLN 105 - H GLN 405 far 0 100 0 - 8.1-72.1 QA GLY 127 - H GLN 105 far 0 97 0 - 8.2-19.3 HA PHE 92 - H GLN 405 far 0 93 0 - 9.3-67.8 HA PRO 112 - H GLN 105 far 0 100 0 - 9.4-13.7 HA PHE 92 - H GLN 105 far 0 93 0 - 9.6-15.9 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 3.2-3.5 3.6=100 HA2 GLY 94 - H GLN 405 far 2 95 3 - 5.2-68.0 HA VAL 104 - H GLN 405 far 0 100 0 - 6.7-71.2 HA3 GLY 110 - H GLN 105 far 0 87 0 - 7.2-14.2 HA2 GLY 94 - H GLN 105 far 0 95 0 - 8.1-14.2 HD2 PRO 97 - H GLN 105 far 0 89 0 - 8.9-11.5 HD3 PRO 112 - H GLN 105 far 0 100 0 - 8.9-14.5 HD2 PRO 97 - H GLN 405 far 0 89 0 - 9.2-74.4 HD2 PRO 126 - H GLN 405 far 0 81 0 - 9.8-79.1 HD3 PRO 58 - H GLN 105 far 0 93 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.82: HA GLN 101 + H GLN 105 OK 74 85 90 97 3.5-6.0 3526/494=51, 3331/1220=42, 4.8/1218=40, 5.4/513=39...(9) HD3 PRO 109 + H GLN 105 OK 31 85 53 70 4.5-8.5 3597/1219=34, 3598/3577=25, 738/494=18, 7.9/509=15...(6) HA GLN 101 - H GLN 405 far 0 85 0 - 7.1-73.2 HD3 PRO 109 - H GLN 405 far 0 85 0 - 7.5-69.5 Violated in 9 structures by 0.30 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 11 assignments used, quality = 0.83: HA GLN 105 + HE21 GLN 105 OK 83 83 100 100 2.0-5.5 5.2=87, 460/2.3=82, ~1215=58, ~3605=55...(7) QA GLY 121 - HE21 GLN 105 far 4 89 5 - 4.0-16.6 HA ILE 100 - HE21 GLN 405 far 4 89 5 - 4.3-73.6 HA GLN 91 - HE21 GLN 405 far 0 73 0 - 6.9-65.7 HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.0-10.1 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 7.3-20.3 HA GLN 105 - HE21 GLN 405 far 0 83 0 - 7.9-70.8 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 8.0-18.7 HB3 SER 111 - HE21 GLN 105 far 0 100 0 - 9.0-17.8 HA PHE 92 - HE21 GLN 405 far 0 100 0 - 9.0-69.2 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 9.5-16.4 Violated in 1 structures by 0.03 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.30: HD3 ARG 108 + HE21 GLN 105 OK 30 99 38 80 4.8-13.9 3637/517=67, 3640/7.3=38 HD3 ARG 108 - HE21 GLN 405 far 2 99 3 - 2.8-68.8 Violated in 19 structures by 3.70 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 11 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 2.0-5.8 5.2=100 QA GLY 121 - HE22 GLN 105 far 5 97 5 - 4.2-17.1 HA ILE 100 - HE22 GLN 405 far 4 73 5 - 3.7-73.9 HA ILE 100 - HE22 GLN 105 far 4 73 5 - 6.6-10.8 HA GLN 91 - HE22 GLN 405 far 2 89 3 - 5.8-67.0 HA GLN 91 - HE22 GLN 105 far 2 89 3 - 6.7-19.9 HA PHE 92 - HE22 GLN 405 far 0 99 0 - 7.9-70.4 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 8.4-17.2 HA GLN 105 - HE22 GLN 405 far 0 95 0 - 8.9-71.6 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 9.1-17.8 QA GLY 127 - HE22 GLN 105 far 0 85 0 - 9.9-22.5 Violated in 2 structures by 0.03 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.46: HA LEU 93 + HE22 GLN 105 OK 46 97 55 86 3.9-13.2 881/1231=73, 3.9/1230=44, 390/1230=7 HA3 GLY 94 - HE22 GLN 105 far 9 92 10 - 4.7-16.8 HA LEU 93 - HE22 GLN 405 far 7 97 8 - 5.4-73.1 HA3 GLY 94 - HE22 GLN 405 far 5 92 5 - 2.9-69.3 Violated in 15 structures by 1.96 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.93: HA ALA 102 + H GLY 106 OK 93 98 95 100 3.1-6.9 1587/4.0=78, 513/4.5=67, 1586/5.2=52, 1588/4.3=48...(8) HA PRO 98 - H GLY 406 far 0 83 0 - 7.2-74.4 HA PRO 98 - H GLY 106 far 0 83 0 - 9.0-13.0 HA ALA 102 - H GLY 406 far 0 98 0 - 9.4-73.6 HA GLU 99 - H GLY 106 far 0 97 0 - 9.5-11.7 HD2 PRO 112 - H GLY 106 far 0 99 0 - 10.0-16.3 Violated in 7 structures by 0.33 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 9 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.4-3.6 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.3 2.5=100 QA GLY 121 - H GLY 106 far 2 100 3 - 3.3-13.3 QA GLY 127 - H GLY 106 far 0 100 0 - 5.8-20.5 QA GLY 127 - H GLY 406 far 0 100 0 - 7.2-56.5 QA GLY 121 - H GLY 406 far 0 100 0 - 7.8-56.1 HA GLN 105 - H GLY 406 far 0 100 0 - 8.0-69.8 HA GLN 91 - H GLY 406 far 0 100 0 - 8.8-62.0 HB3 SER 111 - H GLY 106 far 0 78 0 - 9.6-15.5 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 10 assignments used, quality = 0.82: HA VAL 104 + H GLY 106 OK 82 85 100 96 3.0-4.5 528/490=76, 6.9=47, 3588/6.7=34, 7.2/522=33...(6) QA GLY 128 - H GLY 106 far 2 78 3 - 4.8-24.0 QA GLY 128 - H GLY 406 far 2 78 3 - 6.7-53.4 HD2 PRO 126 - H GLY 406 far 0 99 0 - 6.9-80.3 HA2 GLY 94 - H GLY 406 far 0 63 0 - 7.4-65.8 HD3 PRO 98 - H GLY 406 far 0 85 0 - 8.0-75.5 HA3 GLY 110 - H GLY 106 far 0 100 0 - 8.5-13.8 HA VAL 104 - H GLY 406 far 0 85 0 - 8.5-71.0 HA GLU 81 - H GLY 106 far 0 89 0 - 9.3-26.6 HA LYS 80 - H GLY 106 far 0 68 0 - 9.6-30.4 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 7 assignments used, quality = 0.97: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.3-2.9 2.9=100 HA ARG 108 + H GLN 107 OK 40 71 63 90 3.9-5.6 3.0/491=52, 3.8/529=33, 468/3.2=20, 6.1/1232=17...(13) HA ARG 124 - H GLN 407 far 0 68 0 - 5.9-80.4 HA ARG 108 - H GLN 407 far 0 71 0 - 7.6-66.2 HA ARG 123 - H GLN 407 far 0 93 0 - 8.2-79.4 HA ARG 124 - H GLN 107 far 0 68 0 - 9.6-17.8 HA ARG 123 - H GLN 107 far 0 93 0 - 9.8-16.3 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 3 assignments used, quality = 0.00: HA ALA 102 + H GLN 107 far 2 99 3 - 5.2-7.9 HD2 PRO 112 + H GLN 107 far 0 99 0 - 9.0-15.0 HA ALA 102 + H GLN 407 far 0 99 0 - 9.6-71.5 Violated in 20 structures by 2.91 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 11 assignments used, quality = 0.98: HA GLN 105 + H GLN 107 OK 88 100 98 90 3.6-4.8 3.6/490=39, 500/491=29, 3.0/509=29, 5.4/528=21...(11) QA GLY 106 + H GLN 107 OK 83 83 100 100 2.5-2.9 2.5=100 QA GLY 121 - H GLN 107 far 2 100 3 - 3.5-12.8 QA GLY 127 - H GLN 107 far 2 100 3 - 4.3-21.6 QA GLY 121 - H GLN 407 far 0 100 0 - 6.0-54.8 HA GLN 105 - H GLN 407 far 0 100 0 - 7.0-67.7 QA GLY 127 - H GLN 407 far 0 100 0 - 7.4-55.1 HA PRO 112 - H GLN 107 far 0 99 0 - 9.1-13.9 HB3 SER 111 - H GLN 107 far 0 78 0 - 9.4-13.7 QA GLY 106 - H GLN 407 far 0 83 0 - 9.5-52.4 HA GLN 91 - H GLN 407 far 0 100 0 - 9.8-59.9 Violated in 0 structures by 0.00 A. Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.15 A): 1 out of 11 assignments used, quality = 0.84: HA VAL 104 + H GLN 107 OK 84 85 100 99 2.8-3.9 3.0/1234=75, 2.3/1235=45, 3.6/509=41, 3588/1232=40...(16) QA GLY 128 - H GLN 107 far 2 78 3 - 5.4-25.1 QA GLY 128 - H GLN 407 far 0 78 0 - 7.1-52.0 HD2 PRO 126 - H GLN 407 far 0 99 0 - 7.6-78.7 HA3 GLY 110 - H GLN 107 far 0 100 0 - 7.7-11.5 HA2 GLY 94 - H GLN 407 far 0 63 0 - 8.0-63.7 HA LYS 80 - H GLN 107 far 0 68 0 - 8.3-32.1 HA GLU 81 - H GLN 107 far 0 89 0 - 9.1-28.2 HA VAL 104 - H GLN 407 far 0 85 0 - 9.4-68.9 HD3 PRO 98 - H GLN 407 far 0 85 0 - 9.6-73.4 HD2 PRO 126 - H GLN 107 far 0 99 0 - 9.6-22.9 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.86: HD3 PRO 109 + H GLN 107 OK 86 97 95 93 3.2-5.9 4.8/491=49, 3616/3.2=48, 3.8/525=19, 1.8/3707=18...(14) HD3 PRO 109 - H GLN 407 far 0 97 0 - 8.2-67.7 Violated in 9 structures by 0.42 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 1 out of 3 assignments used, quality = 0.57: QD ARG 103 + H GLN 107 OK 57 87 80 82 3.7-7.9 7.2/528=36, 6.1/1235=30, 7.6/509=30, 8.1/1234=28...(6) QD ARG 103 - H GLN 407 far 2 87 3 - 5.2-53.2 QD ARG 124 - H GLN 407 far 0 100 0 - 7.5-57.8 Violated in 8 structures by 0.54 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 4 assignments used, quality = 0.89: H VAL 119 + H LEU 118 OK 89 100 100 89 2.4-3.0 1310/3.9=27, 1311/3.9=26, 4.6=23, 8.0/574=18...(15) H VAL 119 - H ARG 423 far 0 46 0 - 4.6-75.1 H VAL 119 - H ARG 123 far 0 46 0 - 5.6-8.2 H GLN 91 - H ARG 123 far 0 40 0 - 10.0-20.3 Violated in 4 structures by 0.02 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 2.7-3.1 599=100, 807/1312=42, 3968/3967=38, 806/3979=38...(16) H ASP 120 - H VAL 419 far 0 100 0 - 6.9-71.6 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 = 1.00: H ALA 116 + H ALA 117 OK 100 100 100 100 2.4-2.9 631=85, 2.9/1294=51, 1693/1695=42, 1691/1295=36...(18) H GLN 59 - H ALA 117 far 0 85 0 - 4.9-20.8 H GLN 59 - H ALA 417 far 0 85 0 - 5.5-67.5 H GLN 101 - H ALA 117 far 0 96 0 - 6.5-12.4 H GLY 127 - H ALA 117 far 0 85 0 - 9.4-21.4 Violated in 0 structures by 0.00 A. Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A): 1 out of 5 assignments used, quality = 0.95: H GLU 114 + H ALA 115 OK 95 100 100 95 2.0-2.6 1277/3859=33, 1276/1281=26, 4.6=25, 563/566=24...(19) H LEU 118 - H ALA 115 far 0 100 0 - 4.4-5.6 H ARG 123 - H ALA 415 far 0 65 0 - 7.4-70.2 H LEU 118 - H ALA 415 far 0 100 0 - 9.1-64.6 H GLN 82 - H ALA 115 far 0 87 0 - 9.8-29.0 Violated in 0 structures by 0.00 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.99: H GLU 113 + H GLU 114 OK 99 99 100 100 2.1-2.8 536=86, 543/534=34, 1268/4.6=30, 3875/3.0=29...(22) H GLY 110 - H GLU 114 far 7 100 8 - 4.6-6.5 H GLY 110 - H GLU 414 far 0 100 0 - 9.6-65.4 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 4 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 2.1-2.8 535=99, 534/543=38, 3.0/3875=37, 4.6/1268=34...(22) H GLN 82 - H GLU 113 far 0 87 0 - 6.5-31.6 H LEU 118 - H GLU 113 far 0 100 0 - 7.3-9.2 H GLN 82 - H GLU 413 far 0 87 0 - 8.8-60.4 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: H GLY 110 + H SER 111 OK 99 100 100 99 1.8-3.2 538=81, 560/553=41, 3.9/1261=32, 559/2.9=25...(24) H GLU 113 - H SER 111 far 17 99 18 - 2.9-5.8 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 3 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 1.8-3.2 537=99, 553/560=47, 1261/3.9=37, 2.9/559=29...(24) H GLN 107 - H GLY 110 far 0 92 0 - 5.5-9.3 H GLN 107 - H GLY 410 far 0 92 0 - 9.4-63.8 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 7 assignments used, quality = 0.95: H GLU 114 + H GLY 110 OK 95 100 95 100 4.6-6.5 563/537=82, 534/540=62, 4.8/1253=55, 3869/1252=52...(12) H LEU 118 - H GLY 110 far 12 98 13 - 5.3-9.4 H LEU 118 - H GLY 410 far 2 98 3 - 5.0-63.1 H ARG 123 - H GLY 410 far 0 83 0 - 8.2-70.9 H GLN 82 - H GLY 110 far 0 71 0 - 9.4-31.6 H ARG 123 - H GLY 110 far 0 83 0 - 9.4-17.5 H GLU 114 - H GLY 410 far 0 100 0 - 9.6-65.4 Violated in 16 structures by 0.72 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.16 A): 1 out of 5 assignments used, quality = 0.92: H ALA 115 + H GLY 110 OK 92 95 98 100 2.7-5.9 566/537=78, 1283/3.9=76, 573/560=73, 534/539=65...(18) H GLN 91 - H GLY 110 far 0 90 0 - 8.7-20.7 H ALA 115 - H GLY 410 far 0 95 0 - 9.5-64.6 H GLN 91 - H GLY 410 far 0 90 0 - 9.6-61.0 H GLY 128 - H GLY 110 far 0 99 0 - 9.7-28.9 Violated in 5 structures by 0.09 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 2.9-4.5 563=100, 1277/3857=62, 534/566=61, 3.0/555=58...(16) H LEU 118 - H SER 111 far 0 100 0 - 5.8-8.4 H LEU 118 - H SER 411 far 0 100 0 - 6.9-62.2 H GLN 82 - H SER 111 far 0 87 0 - 8.3-31.6 H ARG 123 - H SER 411 far 0 65 0 - 9.0-69.9 H GLN 82 - H SER 411 far 0 87 0 - 9.5-59.0 Violated in 12 structures by 0.12 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 1 out of 7 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 2.0-4.1 566=100, 534/563=66, 3859/3857=62, 1284/1263=57...(21) H GLY 121 - H SER 411 far 0 73 0 - 6.1-66.3 H VAL 104 - H SER 111 far 0 73 0 - 6.5-13.0 H GLN 91 - H SER 111 far 0 73 0 - 7.4-20.1 H GLY 121 - H SER 111 far 0 73 0 - 9.2-13.0 H GLN 91 - H SER 411 far 0 73 0 - 9.3-59.8 H ARG 70 - H SER 111 far 0 83 0 - 9.6-30.1 Violated in 1 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 6 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.5-4.4 534/535=83, 564=55, 3804/3.6=55, 3.6/3875=55...(20) H ARG 70 - H GLU 113 far 0 83 0 - 8.2-28.5 H GLN 91 - H GLU 113 far 0 73 0 - 8.3-19.0 H VAL 104 - H GLU 113 far 0 73 0 - 8.8-14.3 H GLY 121 - H GLU 413 far 0 73 0 - 9.2-62.8 H GLN 91 - H GLU 413 far 0 73 0 - 9.6-58.4 Violated in 0 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 4.88 A): 2 out of 6 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 3.8-5.0 634=95, 565/543=71, 2.9/1271=70, 3874/3875=63...(17) H LEU 89 + H GLU 113 OK 35 100 38 93 5.7-22.4 1129/5.0=53, 3813/5.0=46, 1132/1273=35, 2314/1275=27...(6) H LEU 89 - H GLU 413 far 2 100 3 - 6.3-60.8 H GLN 59 - H GLU 113 far 0 85 0 - 7.7-21.3 H GLN 59 - H GLU 413 far 0 85 0 - 8.6-66.8 H LEU 68 - H GLU 113 far 0 100 0 - 9.1-28.2 Violated in 2 structures by 0.00 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 113 OK 100 100 100 100 4.0-4.8 2.9/550=75, 3732/549=68, 572/535=51, 3767/5.0=39...(13) Violated in 11 structures by 0.10 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 2 out of 10 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.7-2.9 2.9=100 HD3 PRO 112 + H GLU 113 OK 97 100 100 97 2.8-3.9 1.8/549=57, 3.8/545=28, 3.0/1269=28, 3762/550=27...(22) HA3 GLY 110 - H GLU 113 far 7 87 8 - 3.7-8.6 HA LEU 62 - H GLU 113 far 0 83 0 - 5.6-23.9 HA ARG 66 - H GLU 113 far 0 100 0 - 6.1-26.9 HA LEU 62 - H GLU 413 far 0 83 0 - 6.8-61.4 HA ARG 66 - H GLU 413 far 0 100 0 - 7.2-57.9 HA LYS 80 - H GLU 113 far 0 97 0 - 7.7-32.3 HA VAL 104 - H GLU 113 far 0 100 0 - 7.8-14.1 HA LYS 80 - H GLU 413 far 0 97 0 - 9.7-58.4 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 2 out of 12 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.3-3.6 3.6=100 HB3 SER 111 + H GLU 113 OK 90 92 100 98 2.1-4.7 1.8/550=72, 2.9/545=47, 3733/549=43, 3725=30...(15) HA GLN 59 - H GLU 113 far 0 76 0 - 5.4-23.9 HA GLN 59 - H GLU 413 far 0 76 0 - 6.2-64.9 HA GLN 82 - H GLU 113 far 0 68 0 - 6.3-30.1 HD2 PRO 75 - H GLU 113 far 0 81 0 - 7.6-34.5 HB3 SER 79 - H GLU 113 far 0 87 0 - 7.9-34.3 HA PHE 92 - H GLU 113 far 0 93 0 - 7.9-19.0 QA GLY 121 - H GLU 413 far 0 100 0 - 8.1-45.5 HA PHE 92 - H GLU 413 far 0 93 0 - 8.9-62.7 HA GLN 82 - H GLU 413 far 0 68 0 - 9.2-62.0 HA GLN 105 - H GLU 113 far 0 100 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 99 2.7-3.9 3771/1268=43, 1.8/547=42, 3763/550=40, 3732/545=39...(18) HA ALA 63 - H GLU 113 far 2 71 3 - 5.2-28.6 HA ALA 63 - H GLU 413 far 0 71 0 - 7.0-59.7 HA ARG 74 - H GLU 113 far 0 99 0 - 8.0-34.1 HA GLN 64 - H GLU 113 far 0 99 0 - 9.7-27.7 Violated in 5 structures by 0.03 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.97: HB2 SER 111 + H GLU 113 OK 97 100 100 97 2.2-5.4 2.9/545=49, 3763/549=46, 3736=43, 1.8/548=37...(13) HA ARG 108 - H GLU 113 far 0 100 0 - 7.3-12.6 HA ALA 61 - H GLU 113 far 0 100 0 - 9.9-24.2 Violated in 8 structures by 0.24 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 3.87 A): 1 out of 5 assignments used, quality = 0.96: HA PRO 109 + H SER 111 OK 96 97 100 100 3.3-4.7 2.3/1261=67, 560/537=67, 3856/3857=45, 3711/3.5=43...(16) HB2 SER 79 - H SER 111 far 0 63 0 - 9.2-33.9 HA ALA 95 - H SER 411 far 0 73 0 - 9.3-65.7 HA SER 79 - H SER 111 far 0 63 0 - 9.3-35.8 HA LEU 87 - H SER 111 far 0 78 0 - 9.7-22.1 Violated in 18 structures by 0.34 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.98: HB2 SER 111 + H SER 111 OK 98 100 100 98 2.7-4.2 4.0=81, 1.8/557=42, 3734/4.8=32, 3740/1261=28...(10) HA ARG 108 - H SER 111 far 7 100 8 - 4.1-8.3 HA GLN 107 - H SER 111 far 0 90 0 - 6.1-10.7 HA LEU 122 - H SER 111 far 0 100 0 - 8.7-16.4 HA ARG 123 - H SER 411 far 0 92 0 - 9.0-72.4 HA ARG 108 - H SER 411 far 0 100 0 - 9.6-63.9 Violated in 6 structures by 0.11 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.47: HA GLU 114 + H SER 111 OK 47 100 48 100 4.9-6.2 2.5/3857=77, 3.0/563=64, 3.6/566=55, 504/1259=54...(10) HA GLU 85 - H SER 111 far 7 98 8 - 4.9-24.8 HA GLU 85 - H SER 411 far 5 98 5 - 4.7-60.3 HA GLU 114 - H SER 411 far 0 100 0 - 8.9-62.3 HA ALA 63 - H SER 111 far 0 85 0 - 9.7-27.9 Violated in 20 structures by 1.56 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 2 out of 11 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 3.0-4.0 4.0=92, 1.8/554=79, 3722/3.5=50, 3733/4.8=35...(15) HA PRO 112 + H SER 111 OK 66 93 75 95 4.9-5.7 3804/566=37, 3731/2.9=30, 5.8=30, 3803/563=28...(14) QA GLY 121 - H SER 411 far 0 89 0 - 5.4-48.6 HA PHE 92 - H SER 111 far 0 100 0 - 7.0-20.0 HA GLN 105 - H SER 111 far 0 83 0 - 7.0-11.8 HD2 PRO 75 - H SER 111 far 0 99 0 - 7.4-35.9 HA GLN 105 - H SER 411 far 0 83 0 - 8.8-66.8 HB3 SER 79 - H SER 111 far 0 100 0 - 9.1-34.1 HA GLN 91 - H SER 111 far 0 73 0 - 9.2-19.3 HA PHE 92 - H SER 411 far 0 100 0 - 9.4-64.3 QA GLY 121 - H SER 111 far 0 89 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 2 out of 13 assignments used, quality = 1.00: HA3 GLY 110 + H SER 111 OK 100 100 100 100 2.5-3.5 3.5=100 HD3 PRO 112 + H SER 111 OK 94 97 100 97 3.6-5.1 4.8=43, 4.6/554=35, ~3732=34, 3730/2.9=27...(15) HA LYS 80 - H SER 111 far 2 68 3 - 5.1-32.9 HA VAL 104 - H SER 111 far 0 85 0 - 5.4-11.5 HA GLU 113 - H SER 111 far 0 87 0 - 5.7-7.6 HA GLU 81 - H SER 111 far 0 89 0 - 6.6-29.9 HA GLU 81 - H SER 411 far 0 89 0 - 7.1-56.4 HA ARG 66 - H SER 111 far 0 90 0 - 8.4-28.1 QA GLY 128 - H SER 111 far 0 78 0 - 8.6-26.7 HA ARG 48 - H SER 411 far 0 87 0 - 9.3-59.6 HA2 GLY 94 - H SER 411 far 0 63 0 - 9.6-64.8 HA ARG 66 - H SER 411 far 0 90 0 - 9.7-57.7 HD3 PRO 58 - H SER 111 far 0 100 0 - 9.9-17.4 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.5-5.4 2.9/537=96, 5.7=74, ~3722=50, 3730/3.0=40...(14) Violated in 1 structures by 0.01 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.06 A): 1 out of 3 assignments used, quality = 0.92: HA PRO 109 + H GLY 110 OK 92 97 100 96 2.2-3.6 3693=75, 553/537=33, 3711/3.0=29, 573/540=15...(13) HA ALA 95 - H GLY 410 far 0 73 0 - 8.9-66.9 HA SER 79 - H GLY 110 far 0 63 0 - 9.7-35.5 Violated in 20 structures by 0.41 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 2 out of 7 assignments used, quality = 0.93: HA2 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.6 3.0=100 HA ARG 108 + H GLY 110 OK 28 85 58 58 3.1-6.6 4.8/560=31, 6.7=13, 3.0/1256=13, 5.7/1256=10 HB2 SER 111 - H GLY 110 far 14 95 15 - 3.6-6.8 HA ARG 123 - H GLY 410 far 0 57 0 - 6.7-73.4 HA LEU 122 - H GLY 110 far 0 93 0 - 7.3-16.1 HA LEU 122 - H GLY 410 far 0 93 0 - 9.3-69.3 HA ARG 108 - H GLY 410 far 0 85 0 - 10.0-64.7 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: HA3 GLY 110 + H GLY 110 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 104 - H GLY 110 far 0 85 0 - 4.8-12.0 HD3 PRO 112 - H GLY 110 far 0 97 0 - 5.3-8.0 HA LYS 80 - H GLY 110 far 0 68 0 - 5.8-33.0 HA GLU 81 - H GLY 110 far 0 89 0 - 6.9-28.8 QA GLY 128 - H GLY 110 far 0 78 0 - 7.4-27.2 HA GLU 113 - H GLY 110 far 0 87 0 - 7.8-9.8 HA2 GLY 94 - H GLY 410 far 0 63 0 - 9.0-66.0 HA GLU 81 - H GLY 410 far 0 89 0 - 9.0-57.6 HA2 GLY 94 - H GLY 110 far 0 63 0 - 9.3-18.2 HA ARG 48 - H GLY 410 far 0 87 0 - 9.4-60.8 HA ARG 66 - H GLY 110 far 0 90 0 - 9.4-28.6 HA GLU 113 - H GLY 410 far 0 87 0 - 9.5-66.4 HD3 PRO 58 - H GLY 110 far 0 100 0 - 10.0-16.8 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 2.9-4.5 541=94, 3857/1277=60, 566/534=58, 555/3.0=56...(16) H GLN 107 - H GLU 114 far 0 99 0 - 8.3-12.7 Violated in 14 structures by 0.17 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 3.5-4.4 543=80, 535/534=74, 3.6/3804=50, 3875/3.6=48...(20) H GLY 110 + H ALA 115 OK 82 97 85 100 2.7-5.9 537/566=58, 3.9/1283=58, 3693/573=53, 540=48...(18) H GLY 110 - H ALA 415 far 0 97 0 - 9.5-64.6 Violated in 1 structures by 0.00 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.2-2.9 630=59, 1691/2.9=47, 2.9/1285=41, 3874/3.6=37...(19) H LEU 89 - H ALA 415 far 0 100 0 - 7.0-59.6 H LEU 89 - H ALA 115 far 0 100 0 - 7.2-19.8 H GLN 59 - H ALA 115 far 0 85 0 - 7.2-19.2 H GLN 59 - H ALA 415 far 0 85 0 - 8.4-68.5 H GLN 101 - H ALA 115 far 0 96 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 2.0-4.1 542=86, 563/534=61, 3857/3859=57, 1263/1284=52...(21) H GLN 107 - H ALA 115 far 0 99 0 - 7.6-11.1 H GLN 107 - H ALA 415 far 0 99 0 - 9.3-65.6 Violated in 2 structures by 0.02 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 2 out of 11 assignments used, quality = 1.00: HA GLU 113 + H ALA 115 OK 100 100 100 100 4.2-5.3 3.6/534=70, 3842/1285=59, 2.9/543=54, 3837/1288=40...(17) HD3 PRO 112 + H ALA 115 OK 43 100 48 91 5.1-6.0 3.6/3804=48, 4.8/566=40, 5.6/543=29, 571/534=26...(12) HA3 GLY 110 - H ALA 115 far 15 87 18 - 3.7-7.0 HA VAL 104 - H ALA 115 far 2 100 3 - 5.1-10.1 HA LEU 62 - H ALA 115 far 0 83 0 - 7.6-21.8 HA LEU 62 - H ALA 415 far 0 83 0 - 7.8-62.7 HA LYS 80 - H ALA 115 far 0 97 0 - 8.4-30.1 HA ARG 66 - H ALA 115 far 0 100 0 - 8.9-24.9 HA VAL 104 - H ALA 415 far 0 100 0 - 9.1-67.3 HD3 PRO 58 - H ALA 115 far 0 93 0 - 9.2-16.8 HA ARG 66 - H ALA 415 far 0 100 0 - 9.9-57.4 Violated in 20 structures by 0.42 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 6 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 85 - H ALA 115 far 0 90 0 - 6.8-22.1 HA GLU 85 - H ALA 415 far 0 90 0 - 7.0-58.9 HA ALA 63 - H ALA 115 far 0 96 0 - 8.5-26.6 HD2 PRO 58 - H ALA 115 far 0 100 0 - 8.8-15.9 HA ALA 63 - H ALA 415 far 0 96 0 - 9.8-61.1 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 1 out of 13 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.7-2.9 2.9=100 QA GLY 121 - H ALA 415 far 2 65 3 - 4.6-49.0 HA ALA 116 - H ALA 115 far 0 71 0 - 4.7-5.4 HA LEU 89 - H ALA 115 far 0 93 0 - 5.4-18.1 HA LEU 89 - H ALA 415 far 0 93 0 - 5.8-62.1 HA GLN 59 - H ALA 115 far 0 99 0 - 6.2-21.6 HA GLN 59 - H ALA 415 far 0 99 0 - 7.0-66.3 HA GLN 105 - H ALA 115 far 0 73 0 - 8.3-11.9 HA GLN 105 - H ALA 415 far 0 73 0 - 8.5-68.7 QA GLY 121 - H ALA 115 far 0 65 0 - 8.7-10.2 HA GLN 82 - H ALA 115 far 0 100 0 - 8.8-27.3 QA GLY 106 - H ALA 415 far 0 100 0 - 9.1-47.9 QA GLY 106 - H ALA 115 far 0 100 0 - 9.3-12.5 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 5 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.9-2.9 3.0=100 HA GLU 85 - H GLU 114 far 0 73 0 - 6.4-23.1 HA GLU 85 - H GLU 414 far 0 73 0 - 7.0-59.7 HA ALA 63 - H GLU 114 far 0 100 0 - 7.8-27.8 HA ALA 63 - H GLU 414 far 0 100 0 - 9.3-59.2 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 2 out of 11 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.4-3.6 3.6=100 HD3 PRO 112 + H GLU 114 OK 70 96 78 95 3.8-5.8 4.8/563=37, 3.8/572=34, 3.6/3803=33, 3.0/3807=33...(14) HA3 GLY 110 - H GLU 114 far 12 71 18 - 3.2-7.3 HA VAL 104 - H GLU 114 far 0 100 0 - 6.3-12.0 HA LEU 62 - H GLU 114 far 0 95 0 - 7.7-23.0 HA LYS 80 - H GLU 114 far 0 100 0 - 8.2-30.8 HA ARG 66 - H GLU 114 far 0 99 0 - 8.4-25.7 HA LEU 62 - H GLU 414 far 0 95 0 - 8.4-60.9 HD3 PRO 58 - H GLU 114 far 0 81 0 - 9.3-18.8 HA ARG 66 - H GLU 414 far 0 99 0 - 9.4-55.7 HA3 GLY 110 - H GLU 414 far 0 71 0 - 9.9-65.4 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 114 OK 100 100 100 100 3.6-5.1 2.9/563=88, 545/535=73, ~555=47, 4.8/3803=47...(16) Violated in 0 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.80: HA PRO 109 + H ALA 115 OK 80 100 80 100 3.4-6.5 2.3/1283=89, 3856/3859=58, 553/566=58, 2.3/3704=52...(13) Violated in 14 structures by 0.78 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.52 A): 1 out of 2 assignments used, quality = 0.79: H LEU 118 + H ALA 117 OK 79 100 100 79 2.2-2.7 1694/1695=38, 4.5=17, 3912/1293=16, 531/8.0=12...(14) H GLU 114 - H ALA 117 far 0 98 0 - 4.5-5.5 Violated in 15 structures by 0.09 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 1 out of 12 assignments used, quality = 0.61: HA GLU 113 + H ALA 117 OK 61 71 88 98 4.1-6.0 1696/2.9=62, 1623/1294=58, 975/533=46, 5.4/577=39...(10) HA VAL 104 - H ALA 117 far 2 68 3 - 4.6-11.8 HD3 PRO 58 - H ALA 117 far 0 99 0 - 5.8-18.3 HA3 GLY 110 - H ALA 117 far 0 100 0 - 6.7-10.8 HD3 PRO 58 - H ALA 417 far 0 99 0 - 6.9-70.1 HA3 GLY 110 - H ALA 417 far 0 100 0 - 7.2-63.8 HD2 PRO 97 - H ALA 117 far 0 100 0 - 7.3-14.6 HA VAL 104 - H ALA 417 far 0 68 0 - 7.7-68.2 HD3 PRO 112 - H ALA 117 far 0 89 0 - 7.9-10.0 HA GLU 54 - H ALA 117 far 0 99 0 - 9.0-16.4 HD3 PRO 112 - H ALA 417 far 0 89 0 - 9.8-59.3 QA GLY 128 - H ALA 117 far 0 92 0 - 10.0-21.4 Violated in 19 structures by 1.12 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 3.4-3.6 3.6=100 HA ALA 115 + H ALA 117 OK 73 73 100 99 3.3-4.8 2.1/1295=70, 3.6/533=58, 5.0/1294=36, 5.4/577=29...(15) HA LEU 89 - H ALA 117 far 0 76 0 - 7.6-14.4 HA LEU 89 - H ALA 417 far 0 76 0 - 9.2-60.7 HA ALA 115 - H ALA 417 far 0 73 0 - 9.2-66.9 HD2 PRO 98 - H ALA 117 far 0 92 0 - 9.8-17.5 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 6 assignments used, quality = 0.67: HA GLU 114 + H ALA 117 OK 67 73 98 93 3.1-4.3 3874/533=41, 2.5/1292=38, 5.0/1295=32, 2062/1296=26...(10) HD2 PRO 58 - H ALA 117 far 0 83 0 - 5.6-17.2 HA ALA 102 - H ALA 117 far 0 81 0 - 6.7-16.4 HD2 PRO 58 - H ALA 417 far 0 83 0 - 7.4-70.4 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.0-9.5 HA ALA 63 - H ALA 117 far 0 97 0 - 8.8-22.6 Violated in 9 structures by 0.26 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 6 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.7-2.9 2.9=100 HA3 GLY 57 - H ALA 117 far 0 81 0 - 8.2-19.3 HA3 GLY 57 - H ALA 417 far 0 81 0 - 9.0-70.1 HA THR 56 - H ALA 117 far 0 73 0 - 9.5-21.5 HA GLU 60 - H ALA 117 far 0 99 0 - 9.7-23.1 HA GLU 60 - H ALA 417 far 0 99 0 - 9.8-64.2 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 2 assignments used, quality = 0.85: H ARG 44 + H ALA 42 OK 85 87 100 98 3.7-4.7 160/3.6=61, 121/4.7=49, 123=39, 716/5.8=36...(12) H ARG 44 - H ALA 342 far 0 87 0 - 7.4-67.0 Violated in 9 structures by 0.11 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 2 out of 7 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.7-2.9 3.0=100 HA3 GLY 39 + H ALA 42 OK 28 97 43 68 3.2-5.5 1504/2.9=31, ~1510=20, ~646=14, 1511/6.4=8...(9) HA ALA 43 - H ALA 42 far 2 100 3 - 4.2-5.4 HA ALA 43 - H ALA 342 far 0 100 0 - 5.6-69.6 HA LEU 68 - H ALA 42 far 0 92 0 - 7.5-13.1 HA LEU 68 - H ALA 342 far 0 92 0 - 7.9-67.5 HA3 GLY 39 - H ALA 342 far 0 97 0 - 9.8-67.5 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 = 0.89: QE PHE 92 + H VAL 119 OK 89 99 90 100 3.9-10.4 3973/1312=86, 131=67, 3977/3979=64, 165/1314=51...(14) QE PHE 92 - H VAL 419 far 10 99 10 - 4.5-49.9 Violated in 9 structures by 1.04 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.6-2.8 3.0=100 HA VAL 119 - H VAL 419 far 0 100 0 - 9.3-73.7 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 11 assignments used, quality = 0.97: HA ALA 115 + H VAL 119 OK 82 99 98 85 2.5-4.8 3942/4.9=33, 586/531=30, 3937/4.9=30, 5.0/1660=28...(7) HA ALA 116 + H VAL 119 OK 82 87 98 96 3.0-4.7 2.1/1660=61, 3960/3967=33, 3883/3969=25, 624/599=25...(16) HA LEU 89 - H VAL 119 far 0 99 0 - 6.1-11.6 HA GLN 59 - H VAL 119 far 0 95 0 - 7.1-18.3 HA ALA 115 - H VAL 419 far 0 99 0 - 7.2-69.3 HA GLN 59 - H VAL 419 far 0 95 0 - 7.5-67.4 QA GLY 127 - H VAL 119 far 0 71 0 - 8.1-17.1 QA GLY 106 - H VAL 119 far 0 98 0 - 8.2-12.1 QA GLY 106 - H VAL 419 far 0 98 0 - 8.8-52.7 HA LEU 89 - H VAL 419 far 0 99 0 - 9.9-63.0 HA ALA 116 - H VAL 419 far 0 87 0 - 9.9-69.9 Violated in 1 structures by 0.00 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.3-3.6 3.6=100 HA ARG 103 - H VAL 119 far 4 71 5 - 3.6-11.5 HA LEU 118 - H VAL 419 far 0 92 0 - 8.3-69.4 HA3 GLY 57 - H VAL 419 far 0 100 0 - 8.7-72.6 HA3 GLY 57 - H VAL 119 far 0 100 0 - 8.8-17.3 HA ARG 103 - H VAL 419 far 0 71 0 - 9.8-74.5 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 18 assignments used, quality = 0.99: HA ALA 115 + H LEU 118 OK 95 99 100 96 2.6-3.8 3942/3921=52, 3937/4.8=33, 584/531=30, 3895=28...(13) HA ALA 116 + H LEU 118 OK 77 87 93 96 3.6-5.2 3.6/574=66, 5.0/1694=35, 584/531=30, 3895=25...(15) HA ALA 115 - H ARG 423 far 1 45 3 - 4.6-73.0 QA GLY 106 - H LEU 118 far 0 98 0 - 6.3-12.4 HA GLN 59 - H LEU 118 far 0 95 0 - 6.8-20.8 HA ALA 116 - H ARG 423 far 0 35 0 - 7.2-71.4 HA GLN 59 - H LEU 418 far 0 95 0 - 7.2-65.0 QA GLY 106 - H LEU 418 far 0 98 0 - 7.6-52.5 HA ALA 115 - H LEU 418 far 0 99 0 - 7.6-66.8 QA GLY 127 - H LEU 118 far 0 71 0 - 7.7-18.2 QA GLY 127 - H ARG 123 far 0 27 0 - 7.8-12.5 HA LEU 89 - H LEU 118 far 0 99 0 - 7.9-13.5 QA GLY 106 - H ARG 423 far 0 43 0 - 8.1-58.5 HA ALA 116 - H ARG 123 far 0 35 0 - 8.2-11.6 HA ALA 115 - H ARG 123 far 0 45 0 - 8.3-12.1 QA GLY 106 - H ARG 123 far 0 43 0 - 8.4-14.9 HA LEU 89 - H ARG 123 far 0 45 0 - 8.7-18.4 HA LEU 89 - H LEU 418 far 0 99 0 - 9.5-60.8 Violated in 1 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 2.2-3.6 3.6=100 HA PRO 109 - H GLY 127 far 0 85 0 - 7.5-27.6 HA2 GLY 57 - H GLY 127 far 0 83 0 - 9.8-28.8 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 7 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 15 100 15 - 4.6-12.3 HA GLN 91 - H GLY 127 far 2 98 3 - 4.5-33.1 QA GLY 106 - H GLY 427 far 2 65 3 - 2.9-56.4 QA GLY 106 - H GLY 127 far 2 65 3 - 5.8-21.7 HA GLN 105 - H GLY 427 far 0 100 0 - 8.0-73.6 HA PHE 92 - H GLY 127 far 0 93 0 - 8.1-28.9 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 3 assignments used, quality = 0.98: H ARG 124 + H GLU 125 OK 98 99 100 99 1.7-4.0 2.9/605=72, 590=68, 4.0/1336=41, 1339/4.5=39...(11) H ARG 108 - H GLU 425 far 0 98 0 - 5.7-75.4 H ARG 108 - H GLU 125 far 0 98 0 - 9.8-19.7 Violated in 6 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 1.7-4.0 589=99, 605/2.9=85, 1336/4.0=53, 4.5/1339=51...(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 3 assignments used, quality = 0.95: H ARG 123 + H ARG 124 OK 95 96 100 100 1.7-4.0 609=95, 2.9/608=35, 5.0/3079=32, 1300/4.0=27...(16) H LEU 118 - H ARG 424 far 0 89 0 - 7.9-75.5 H LEU 118 - H ARG 124 far 0 89 0 - 9.3-11.9 Violated in 3 structures by 0.04 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.98: H GLY 121 + H LEU 122 OK 98 100 100 99 2.3-2.7 617=82, 1319/1326=34, 597/594=29, 3.6/614=29...(14) H VAL 104 - H LEU 422 far 2 100 3 - 4.4-74.9 H VAL 104 - H LEU 122 far 0 100 0 - 5.4-10.0 H ALA 115 - H LEU 422 far 0 73 0 - 7.3-68.1 H GLY 121 - H LEU 422 far 0 100 0 - 7.9-74.7 H ALA 115 - H LEU 122 far 0 73 0 - 8.6-11.6 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 5 assignments used, quality = 0.94: H ARG 123 + H LEU 122 OK 94 96 100 98 2.2-3.3 603=75, 3985/3.0=34, 3989/1324=29, 4.6/1326=27...(14) H LEU 118 - H LEU 122 far 0 89 0 - 5.7-6.8 H LEU 118 - H LEU 422 far 0 89 0 - 5.8-72.3 H ARG 123 - H LEU 422 far 0 96 0 - 7.0-78.0 H GLU 114 - H LEU 422 far 0 95 0 - 9.4-66.4 Violated in 1 structures by 0.01 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.8-4.1 597/592=82, 3.6/616=69, 2.9/614=67, 3614/2.5=61...(12) H ASP 120 - H LEU 422 far 0 100 0 - 7.0-72.9 Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.2-2.8 597=100, 1494/1493=45, 1496/1495=43, 594/592=36...(17) H ASP 120 - H GLY 421 far 0 100 0 - 8.7-71.4 Violated in 0 structures by 0.00 A. Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 1 out of 6 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...(15) H VAL 104 - H ASP 120 far 0 100 0 - 5.5-10.6 H ALA 115 - H ASP 420 far 0 73 0 - 6.4-66.7 H VAL 104 - H ASP 420 far 0 100 0 - 6.8-73.5 H ALA 115 - H ASP 120 far 0 73 0 - 6.9-8.9 H GLY 121 - H ASP 420 far 0 100 0 - 8.7-71.4 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.99: H VAL 119 + H ASP 120 OK 99 100 100 99 2.7-3.1 532=91, 3969/807=39, 3979/806=35, 3967/3968=35...(16) H VAL 119 - H ASP 420 far 0 100 0 - 6.9-71.6 H GLN 91 - H ASP 120 far 0 95 0 - 8.3-16.1 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 8 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.4-3.5 3.6=100 HD3 PRO 58 - H ALA 55 far 2 76 3 - 4.4-8.6 HA ARG 48 - H ALA 355 far 0 100 0 - 5.8-70.2 HD2 PRO 97 - H ALA 55 far 0 83 0 - 6.6-8.9 HD3 PRO 98 - H ALA 55 far 0 100 0 - 6.9-12.8 HA GLU 54 - H ALA 355 far 0 99 0 - 7.0-81.1 HD2 PRO 97 - H ALA 355 far 0 83 0 - 7.2-80.6 HD3 PRO 98 - H ALA 355 far 0 100 0 - 8.8-84.0 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: HA HIS 51 + H ALA 355 far 0 92 0 - 6.2-77.0 HA PRO 97 + H ALA 355 far 0 68 0 - 7.4-81.6 HA PRO 97 + H ALA 55 far 0 68 0 - 7.5-11.3 HA HIS 51 + H ALA 55 far 0 92 0 - 9.4-10.4 Violated in 20 structures by 4.35 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 11 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.2-3.3 593=96, 3.0/3985=48, 1326/4.6=33, 1327/4.6=31...(14) HE21 GLN 59 - H LEU 418 far 1 22 3 - 4.6-68.4 HE21 GLN 59 - H LEU 118 far 1 22 3 - 4.8-21.8 H LEU 122 - H LEU 118 far 0 46 0 - 5.7-6.8 H LEU 122 - H LEU 418 far 0 46 0 - 5.8-72.3 HE21 GLN 101 - H ARG 123 far 0 68 0 - 5.9-14.5 HE21 GLN 101 - H LEU 118 far 0 26 0 - 6.5-15.3 H LEU 122 - H ARG 423 far 0 100 0 - 7.0-78.0 HE21 GLN 59 - H ARG 123 far 0 60 0 - 7.5-18.0 HE21 GLN 101 - H LEU 418 far 0 26 0 - 8.0-72.1 HE21 GLN 59 - H ARG 423 far 0 60 0 - 9.7-71.5 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 2.1-3.4 3.6=67, 2.9/589=38, 3.0/1336=33, 573/4.5=27...(8) Violated in 3 structures by 0.03 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 1 out of 7 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.5-4.8 4.8=98, 4083/3.0=75, ~4082=66, 4.8/1334=60...(12) HA VAL 104 - H GLU 425 far 0 100 0 - 6.5-77.0 HD3 PRO 58 - H GLU 125 far 0 93 0 - 7.2-22.9 HA2 GLY 94 - H GLU 125 far 0 95 0 - 7.5-25.1 HA VAL 104 - H GLU 125 far 0 100 0 - 7.8-16.9 HA GLU 54 - H GLU 125 far 0 57 0 - 9.6-23.9 HD3 PRO 58 - H GLU 425 far 0 93 0 - 10.0-73.0 Violated in 6 structures by 0.01 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 7 assignments used, quality = 0.97: HA ARG 123 + H ARG 124 OK 91 93 100 97 2.3-3.5 3.6=81, 2.9/609=48, 1232/5.2=22, 1231/5.2=22...(12) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 2.9=100 HA GLN 107 - H ARG 424 far 2 95 3 - 4.4-76.7 HA ARG 108 - H ARG 424 far 0 71 0 - 8.3-73.4 HA ARG 108 - H ARG 124 far 0 71 0 - 8.7-19.8 HA ARG 123 - H ARG 424 far 0 93 0 - 8.8-83.6 HA GLN 107 - H ARG 124 far 0 95 0 - 9.8-17.4 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 7 assignments used, quality = 0.99: H ARG 124 + H ARG 123 OK 99 99 100 99 1.7-4.0 591=90, 608/2.9=34, 3079/5.0=30, 4.0/1300=27...(16) H ARG 108 - H LEU 118 far 2 43 5 - 4.5-10.3 H ARG 108 - H LEU 418 far 1 43 3 - 4.8-67.6 H ARG 108 - H ARG 423 far 0 98 0 - 5.1-74.6 H ARG 124 - H LEU 418 far 0 45 0 - 7.9-75.5 H ARG 124 - H LEU 118 far 0 45 0 - 9.3-11.9 H ARG 108 - H ARG 123 far 0 98 0 - 9.8-15.5 Violated in 3 structures by 0.05 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.92: HA ASP 120 + H ARG 123 OK 92 99 95 98 3.2-5.8 4031/3.4=57, 614/593=54, 4027/612=48, 4032/4043=44...(11) HA GLU 125 - H ARG 123 far 0 85 0 - 6.0-8.6 HA ASP 120 - H LEU 418 far 0 45 0 - 6.7-73.5 HA ASP 120 - H LEU 118 far 0 45 0 - 6.8-7.5 HA ASP 120 - H ARG 423 far 0 99 0 - 9.1-76.5 Violated in 1 structures by 0.09 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 18 assignments used, quality = 1.00: HA LEU 122 + H ARG 123 OK 94 100 100 94 3.2-3.6 3.6=58, 3.0/593=44, 3.0/1884=25, 3.0/1881=24...(12) HA ARG 123 + H ARG 123 OK 92 92 100 100 2.3-2.9 2.9=100 HA ARG 108 - H LEU 418 far 1 46 3 - 2.5-65.5 HA ARG 108 - H LEU 118 far 0 46 0 - 4.7-10.4 HA GLN 107 - H LEU 118 far 0 37 0 - 4.8-10.9 HA ARG 123 - H LEU 418 far 0 38 0 - 4.9-77.0 HA GLN 107 - H ARG 423 far 0 90 0 - 5.5-74.7 HA GLN 107 - H LEU 418 far 0 37 0 - 6.6-67.9 HA ARG 108 - H ARG 123 far 0 100 0 - 7.0-17.7 HA ARG 108 - H ARG 423 far 0 100 0 - 7.1-72.5 HA LEU 122 - H LEU 118 far 0 46 0 - 7.5-8.9 HA ARG 123 - H ARG 423 far 0 92 0 - 7.6-82.5 HB2 SER 111 - H LEU 118 far 0 46 0 - 7.6-11.0 HA LEU 122 - H LEU 418 far 0 46 0 - 7.7-73.0 HA LEU 122 - H ARG 423 far 0 100 0 - 8.1-78.8 HA GLN 107 - H ARG 123 far 0 90 0 - 8.2-16.6 HA ARG 123 - H LEU 118 far 0 38 0 - 9.7-12.3 HB2 SER 111 - H LEU 418 far 0 46 0 - 9.7-60.4 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 4 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 1.9-4.4 2.5/4044=75, 2.5/4043=74, 5.1=74, 4027/610=62...(19) QD ARG 123 - H LEU 418 far 1 45 3 - 5.4-56.0 QD ARG 123 - H LEU 118 far 0 45 0 - 7.4-9.7 QD ARG 123 - H ARG 423 far 0 99 0 - 8.8-58.6 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 8 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.6-2.9 3.0=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.6-5.3 HA ARG 108 - H LEU 122 far 0 100 0 - 5.1-14.7 HA ARG 123 - H LEU 422 far 0 99 0 - 5.6-80.4 HA GLN 107 - H LEU 122 far 0 98 0 - 5.7-14.9 HA GLN 107 - H LEU 422 far 0 98 0 - 6.7-72.9 HA ARG 108 - H LEU 422 far 0 100 0 - 6.8-70.3 HA LEU 122 - H LEU 422 far 0 99 0 - 8.3-77.5 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 3 assignments used, quality = 1.00: HA ASP 120 + H LEU 122 OK 100 100 100 100 3.1-4.2 3.6/592=74, 2.9/594=61, 610/593=61, 3.0/1323=55...(18) HA GLU 125 - H LEU 122 far 0 68 0 - 6.0-10.8 HA ASP 120 - H LEU 422 far 0 100 0 - 8.8-74.8 Violated in 1 structures by 0.00 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 13 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.8-2.9 2.5=100 HA GLN 105 - H LEU 122 far 2 98 3 - 4.6-14.9 HA ALA 115 - H LEU 422 far 2 63 3 - 4.6-70.8 HA ALA 115 - H LEU 122 far 0 63 0 - 6.1-9.6 QA GLY 127 - H LEU 122 far 0 100 0 - 7.2-13.5 QA GLY 106 - H LEU 122 far 0 95 0 - 7.4-13.3 QA GLY 121 - H LEU 422 far 0 96 0 - 8.1-56.7 HA PRO 112 - H LEU 422 far 0 92 0 - 8.4-66.6 HA LEU 89 - H LEU 122 far 0 60 0 - 8.4-16.5 QA GLY 106 - H LEU 422 far 0 95 0 - 8.7-56.5 HA PRO 112 - H LEU 122 far 0 92 0 - 8.7-13.5 HA GLN 105 - H LEU 422 far 0 98 0 - 9.1-73.6 HA PHE 92 - H LEU 122 far 0 63 0 - 9.5-15.1 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 2 assignments used, quality = 0.97: HA VAL 119 + H LEU 122 OK 97 100 98 100 3.1-4.0 4006/3995=55, 4002/1324=50, 3963=49, 621/592=41...(13) HA VAL 119 - H LEU 422 far 2 100 3 - 4.4-74.8 Violated in 10 structures by 0.07 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 6 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.3-2.7 592=100, 1326/1319=39, 594/597=34, 614/3.6=33...(14) HE21 GLN 59 - H GLY 121 far 3 60 5 - 4.5-19.6 HE21 GLN 59 - H GLY 421 far 0 60 0 - 5.8-68.4 HE21 GLN 101 - H GLY 421 far 0 68 0 - 7.1-76.5 HE21 GLN 101 - H GLY 121 far 0 68 0 - 7.4-15.3 H LEU 122 - H GLY 421 far 0 100 0 - 7.9-74.7 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 2 assignments used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.4-3.5 3.6=100 HA ASP 120 - H GLY 421 far 0 99 0 - 8.9-73.4 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.96: HA LEU 118 + H GLY 121 OK 96 99 100 97 2.7-3.7 1857=65, 4.6/1320=30, 5.3/621=26, 3.0/3907=21...(13) HA ARG 103 - H GLY 121 far 0 87 0 - 5.8-11.8 HA LEU 118 - H GLY 421 far 0 99 0 - 7.7-72.7 HA3 GLY 57 - H GLY 421 far 0 99 0 - 8.2-70.0 HA3 GLY 57 - H GLY 121 far 0 99 0 - 8.3-19.8 HA ARG 103 - H GLY 421 far 0 87 0 - 9.1-76.9 Violated in 1 structures by 0.01 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 15 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.2 2.5=100 HA ALA 115 - H GLY 421 far 2 83 3 - 3.5-69.4 HA GLN 105 - H GLY 121 far 0 89 0 - 4.6-15.6 QA GLY 127 - H GLY 121 far 0 97 0 - 5.6-14.8 QA GLY 106 - H GLY 121 far 0 100 0 - 6.2-14.0 HA ALA 115 - H GLY 121 far 0 83 0 - 6.4-8.0 HA PRO 112 - H GLY 421 far 0 76 0 - 6.4-65.2 QA GLY 121 - H GLY 421 far 0 83 0 - 7.5-54.9 HA LEU 89 - H GLY 121 far 0 81 0 - 8.1-15.2 HA GLN 59 - H GLY 421 far 0 100 0 - 8.1-64.9 HA GLN 59 - H GLY 121 far 0 100 0 - 8.4-18.5 QA GLY 106 - H GLY 421 far 0 100 0 - 9.2-55.3 HA GLN 91 - H GLY 121 far 0 95 0 - 9.2-18.6 HA PRO 112 - H GLY 121 far 0 76 0 - 9.4-12.1 HA GLN 105 - H GLY 421 far 0 89 0 - 9.6-72.1 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 2 assignments used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 3.6-4.6 3.6/597=77, 616/592=74, 3.2/1321=53, 1882/1319=44...(20) HA VAL 119 - H GLY 421 far 0 100 0 - 6.9-73.4 Violated in 3 structures by 0.02 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.7-2.9 2.9=100 HA ASP 120 - H ASP 420 far 0 99 0 - 7.1-74.2 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 - 7.6-73.3 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 5 assignments used, quality = 0.85: HA ALA 116 + H ASP 120 OK 85 100 90 95 3.1-6.7 3960/3968=53, 1759/806=51, 5.4/625=35, 3959/807=34...(10) HA ALA 115 - H ASP 120 far 4 89 5 - 4.8-7.4 HA ALA 115 - H ASP 420 far 2 89 3 - 4.9-69.4 HA ALA 116 - H ASP 420 far 0 100 0 - 6.7-69.1 HA LEU 89 - H ASP 120 far 0 90 0 - 7.0-13.4 Violated in 11 structures by 0.46 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.71: HA ALA 117 + H ASP 120 OK 71 87 98 84 3.5-4.8 3899/4.1=34, 3905=33, 1492/1496=29, 5.4/624=24...(7) HA2 GLY 110 - H ASP 420 far 0 81 0 - 7.6-65.2 HA THR 56 - H ASP 120 far 0 99 0 - 7.8-19.6 HA ALA 55 - H ASP 120 far 0 83 0 - 8.0-19.5 HA2 GLY 110 - H ASP 120 far 0 81 0 - 8.5-15.2 Violated in 20 structures by 0.48 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 4.69 A): 1 out of 3 assignments used, quality = 1.00: HA ASP 120 + H VAL 119 OK 100 100 100 100 5.3-5.6 2.9/599=89, 1761/3979=59, 5.9=49, 5.8/1312=46...(9) HA ASP 120 - H VAL 419 far 3 100 3 - 5.1-74.3 HA GLU 125 - H VAL 119 far 0 68 0 - 9.9-14.7 Violated in 20 structures by 0.79 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 3 out of 10 assignments used, quality = 0.81: HZ PHE 92 + H VAL 119 OK 62 71 88 100 4.0-12.6 2.2/582=68, 174/3969=59, 181/3979=48, 176/1660=43...(13) HE22 GLN 59 + H VAL 119 OK 36 100 40 91 4.9-18.8 856/1660=66, 855/5.9=35, 868/6.8=27, 3966/3967=18...(8) HE22 GLN 107 + H VAL 119 OK 22 89 28 90 4.4-10.5 2.3/1308=80, 3914/4.9=33, 1244/4.9=20, 503/584=3 QD PHE 92 - H VAL 119 far 10 100 10 - 4.8-9.6 HE22 GLN 59 - H VAL 419 far 10 100 10 - 4.9-71.8 HZ PHE 92 - H VAL 419 far 7 71 10 - 4.0-69.3 H LEU 96 - H VAL 119 far 0 87 0 - 6.2-10.8 QD PHE 92 - H VAL 419 far 0 100 0 - 6.5-48.1 HE22 GLN 107 - H VAL 419 far 0 89 0 - 9.1-71.7 H LEU 96 - H VAL 419 far 0 87 0 - 9.9-67.0 Violated in 8 structures by 0.48 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 2 out of 6 assignments used, quality = 0.92: HZ PHE 92 + H ASP 120 OK 87 100 88 100 4.4-11.6 174/807=84, 181/806=81, 117/624=76, 3966/3968=42...(8) HE22 GLN 59 + H ASP 120 OK 37 65 80 71 3.4-18.9 868/625=31, 3966/3968=22, 3892/624=20, 855/8.0=18...(6) HZ PHE 92 - H ASP 420 far 7 100 8 - 4.6-68.8 HE22 GLN 59 - H ASP 420 far 7 65 10 - 4.0-71.1 HE22 GLN 107 - H ASP 120 far 2 95 3 - 4.7-13.5 HE22 GLN 107 - H ASP 420 far 0 95 0 - 9.7-73.1 Violated in 6 structures by 1.27 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 6 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.2-2.9 565=100, 2.9/1691=52, 1285/2.9=46, 3.6/3874=41...(20) H ARG 70 + H LEU 68 OK 46 65 93 76 3.8-5.0 196/3.6=33, 194/4.7=27, 195/4.6=17, 3.6/967=12...(9) H VAL 104 - H ALA 116 far 0 90 0 - 5.7-11.4 H GLY 121 - H ALA 416 far 0 90 0 - 6.2-66.7 H GLY 121 - H ALA 116 far 0 90 0 - 7.0-8.6 H GLU 41 - H LEU 368 far 0 64 0 - 8.1-63.3 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 7 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.4-2.9 533=100, 1294/2.9=55, 1695/1693=47, 1295/1691=40...(18) H ALA 61 - H ALA 116 far 0 73 0 - 7.5-21.0 H ALA 61 - H ALA 416 far 0 73 0 - 7.9-67.3 H GLU 90 - H ALA 116 far 0 87 0 - 9.4-15.8 H ALA 61 - H LEU 68 far 0 46 0 - 9.4-11.7 H GLY 94 - H ALA 116 far 0 97 0 - 9.6-11.7 H GLY 94 - H ALA 416 far 0 97 0 - 10.0-64.1 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 1 out of 4 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 3.8-5.0 544=74, 543/565=72, 1271/2.9=71, 3875/3874=61...(17) H GLY 110 - H ALA 116 far 12 99 13 - 5.0-8.3 H GLY 110 - H ALA 416 far 0 99 0 - 8.2-66.1 H GLU 113 - H LEU 68 far 0 71 0 - 9.1-28.2 Violated in 1 structures by 0.02 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 HE21 GLN 105 - HE22 GLN 405 far 0 100 0 - 6.6-73.4 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 6 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 - 3.0-12.3 HE22 GLN 101 - HE21 GLN 405 far 0 93 0 - 6.1-78.7 HE21 GLN 91 - HE21 GLN 405 far 0 65 0 - 6.4-66.6 HE22 GLN 105 - HE21 GLN 405 far 0 100 0 - 6.6-73.4 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 7.3-20.9 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 5 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.3-2.8 494=97, 1219/2.9=48, 3577/728=38, 495/486=32...(17) H GLY 39 - H GLU 41 poor 18 85 35 61 3.2-6.1 641/1558=22, 1561/1560=15, 646/5.9=13, 8.9/736=10...(8) H GLN 105 - H VAL 404 far 0 100 0 - 6.8-73.7 H CYS 69 - H GLU 341 far 0 80 0 - 6.9-61.8 H CYS 69 - H GLU 41 far 0 80 0 - 9.7-13.5 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: HA2 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-3.0 2.9=100 HA GLU 67 - H GLY 339 far 0 97 0 - 9.7-61.0 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 6 assignments used, quality = 0.99: HA3 GLY 39 + H GLY 39 OK 99 99 100 100 2.3-2.9 2.9=100 HA ALA 42 - H GLY 39 far 2 97 3 - 4.8-8.7 HA LEU 68 - H GLY 339 far 0 100 0 - 5.0-64.0 HA ALA 43 - H GLY 39 far 0 78 0 - 5.9-10.4 HA ALA 43 - H GLY 339 far 0 78 0 - 6.8-66.1 HA LEU 68 - H GLY 39 far 0 100 0 - 7.6-17.5 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 2 assignments used, quality = 0.74: QD PRO 38 + H GLY 39 OK 74 81 100 92 2.6-4.0 5.0=37, 2.0/645=35, 1476/643=26, 4.4/642=22...(13) HA LEU 65 - H GLY 339 far 0 97 0 - 8.1-59.6 Violated in 3 structures by 0.03 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 2.2-4.3 1501/2.9=65, 1506/2.9=64, 1559=55, 1.8/1561=53...(18) Violated in 15 structures by 0.16 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.85: HB2 ASP 37 + H GLY 39 OK 85 87 100 98 2.1-4.3 1.8/643=77, 4.4/640=68, 1498/3.9=33, 1550/641=27...(7) HB3 TRP 72 - H GLY 39 poor 17 97 25 69 2.3-11.5 1552/1561=37, 1550/641=34, 1511/2.9=9, 1507/2.9=8...(7) HB3 TRP 72 - H GLY 339 far 0 97 0 - 8.0-62.8 HD3 ARG 78 - H GLY 39 far 0 100 0 - 10.0-26.1 Violated in 0 structures by 0.00 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.97: HB3 ASP 37 + H GLY 39 OK 97 100 100 97 3.0-5.8 1476/640=73, 1.8/642=70, 1483/4.8=38, 7.7=29 Violated in 2 structures by 0.09 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.3-4.7 3.9=100 HG2 PRO 40 - H GLY 39 poor 20 99 20 - 4.1-6.6 Violated in 8 structures by 0.08 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 3 out of 5 assignments used, quality = 1.00: QG PRO 38 + H GLY 39 OK 99 99 100 100 1.7-4.3 2.0/640=77, 3/3.5=60, 4.8=52, 1526/646=36...(14) HB3 PRO 38 + H GLY 39 OK 62 63 100 99 1.9-4.4 3.9=90, 2.9/640=63, 2.2/2529=28, 1503/2.9=23...(12) HB2 GLU 41 + H GLY 39 OK 20 100 35 57 4.1-8.7 5.6/646=24, 736/7.4=14, 8.1/641=10, 8.1/1561=10...(7) HG LEU 68 - H GLY 339 far 2 96 3 - 4.9-63.0 HG LEU 68 - H GLY 39 far 0 96 0 - 9.9-17.2 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 3 assignments used, quality = 0.93: QB ALA 42 + H GLY 39 OK 93 99 95 99 1.9-5.9 1504/2.9=69, 1510/2.9=66, 1517/3.9=57, 1526/4.8=54...(9) QB ALA 42 - H GLY 339 far 0 99 0 - 9.1-40.9 Violated in 9 structures by 0.23 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.90: HD1 TRP 72 + H ARG 44 OK 90 100 90 100 2.6-8.1 54=87, 223/3.5=82, 52/128=56, 221/2177=48...(12) HZ PHE 47 - H ARG 44 far 5 100 5 - 6.1-10.4 HD1 TRP 72 - H ARG 344 far 3 100 3 - 2.6-66.2 H LEU 86 - H ARG 344 far 0 95 0 - 8.1-57.4 HZ PHE 47 - H GLU 354 far 0 82 0 - 9.7-68.8 Violated in 9 structures by 0.59 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 1 out of 6 assignments used, quality = 0.28: HD1 TRP 72 + HE ARG 44 OK 28 97 30 96 4.0-9.8 52/650=46, 1832/2.9=43, ~1836=39, 54/6.9=32...(8) HZ PHE 47 - HE ARG 44 far 17 99 18 - 4.1-11.3 H LEU 86 - HE ARG 44 far 7 100 8 - 4.9-13.9 H LEU 86 - HE ARG 344 far 2 100 3 - 6.3-56.0 HD1 TRP 72 - HE ARG 344 far 2 97 3 - 4.5-61.7 HZ PHE 47 - HE ARG 344 far 0 99 0 - 9.4-58.8 Violated in 17 structures by 2.39 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.70: HA GLU 41 + HE ARG 44 OK 70 100 80 87 1.9-7.3 52/648=52, 6.0/653=38, 128/6.9=34, 130/7.0=34 Violated in 11 structures by 0.63 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 QD ARG 74 - HE ARG 44 far 5 96 5 - 4.3-15.0 HD3 PRO 75 - HE ARG 344 far 0 100 0 - 6.5-60.1 QD ARG 74 - HE ARG 344 far 0 96 0 - 6.6-42.5 HD3 PRO 75 - HE ARG 44 far 0 100 0 - 7.5-15.5 HD2 ARG 44 - HE ARG 344 far 0 100 0 - 9.4-65.6 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 6 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 4 71 5 - 4.9-11.0 HB3 ASP 37 - HE ARG 44 far 0 94 0 - 6.7-16.9 HB3 PHE 50 - HE ARG 44 far 0 96 0 - 8.5-14.2 HD3 ARG 44 - HE ARG 344 far 0 87 0 - 8.5-64.4 HB2 CYS 69 - HE ARG 344 far 0 71 0 - 9.8-60.1 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.44 A): 1 out of 8 assignments used, quality = 0.20: HG2 PRO 40 + HE ARG 44 OK 20 65 53 58 3.6-10.2 6.0/650=44, 2177/6.9=25 HG3 GLU 85 - HE ARG 44 far 4 85 5 - 5.6-16.0 HB2 MET 83 - HE ARG 44 far 2 83 3 - 6.9-12.5 HG2 PRO 40 - HE ARG 344 far 2 65 3 - 6.6-59.2 HG3 GLU 85 - HE ARG 344 far 0 85 0 - 7.6-55.7 HB2 MET 83 - HE ARG 344 far 0 83 0 - 7.6-57.4 HB2 PRO 38 - HE ARG 44 far 0 65 0 - 7.6-15.7 HB2 LEU 89 - HE ARG 44 far 0 68 0 - 8.4-17.3 Violated in 16 structures by 1.79 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HE ARG 344 far 1 55 3 - 6.6-59.7 Violated in 20 structures by 4.00 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.96: HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 2.1-3.5 4.0=100 HG3 ARG 44 - HE ARG 344 far 0 96 0 - 6.9-62.8 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 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HE ARG 344 far 1 46 3 - 6.6-59.7 Violated in 20 structures by 3.97 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 5 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.2-3.9 4.0=100 ?HB3 LEU 73 - HE ARG 344 far 2 86 3 - 6.6-59.7 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 7.4-12.3 HG2 ARG 44 - HE ARG 344 far 0 83 0 - 7.8-64.1 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 5.0-5.4 3.0/397=90, 4.8/664=70, 3.0/662=61, 2487/668=56...(19) Violated in 20 structures by 0.27 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 3.0=100 HA GLN 71 - H ARG 46 far 0 76 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 2.1-3.8 2.1/664=91, 2.1/1961=63, 1962=55, 1170/3.0=55...(16) HB2 PHE 47 + H ARG 46 OK 23 81 30 97 4.5-6.3 4.0/397=51, 1.8/662=47, 3.0/658=40, 2483/668=26...(15) HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.0-9.2 QD ARG 46 - H ARG 346 far 0 100 0 - 9.4-55.8 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 47 + H ARG 46 OK 88 89 100 100 4.2-5.0 675/397=73, 3.0/658=58, 2508/668=48, 6.3/664=37...(16) HB2 CYS 49 - H ARG 46 poor 16 60 40 67 4.8-7.0 ~2003=43, 2002/3.0=34, 6.1/665=10, 6.9/666=2 Violated in 8 structures by 0.05 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 3.6-4.8 3.6/126=78, 2.9/127=71, 1847=63, 1846/397=51...(18) HB3 TRP 72 - H ARG 46 far 7 65 10 - 5.4-10.8 QB PRO 40 - H ARG 346 far 5 100 5 - 4.6-48.1 QB PRO 40 - H ARG 46 far 0 100 0 - 6.4-8.9 HB3 TRP 72 - H ARG 346 far 0 65 0 - 9.0-68.5 Violated in 6 structures by 0.01 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 3 assignments used, quality = 0.96: QB ARG 46 + H ARG 46 OK 96 99 100 97 2.0-2.3 3.3=63, 2.1/1961=31, 2.1/661=29, 4.0/397=26...(17) HB2 LEU 65 - H ARG 46 far 0 60 0 - 8.1-13.0 HB2 ARG 74 - H ARG 46 far 0 100 0 - 10.0-17.8 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 4 assignments used, quality = 0.98: HB2 LEU 45 + H ARG 46 OK 96 97 100 99 2.6-3.8 1.8/667=64, 1872=50, 685/126=39, 3.1/671=37...(17) QB ARG 48 + H ARG 46 OK 35 89 58 70 4.0-6.1 5.3/658=19, 6.2/397=16, 6.3/662=13, 7.5/664=11...(12) HB2 LEU 86 - H ARG 346 far 0 100 0 - 8.0-63.1 HB2 LEU 86 - H ARG 46 far 0 100 0 - 9.2-15.9 Violated in 7 structures by 0.03 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 3 out of 6 assignments used, quality = 0.98: QG ARG 46 + H ARG 46 OK 84 85 100 99 2.4-4.0 2.1/664=77, 4.3=44, 2.1/661=42, 4.4/397=31...(14) QB ALA 43 + H ARG 46 OK 74 85 93 94 4.3-4.8 1627/3.3=34, 3.5/127=31, 2.1/1576=25, 1633/668=23...(14) HG LEU 45 + H ARG 46 OK 60 95 65 98 1.9-5.3 3.0/667=45, 2.1/671=41, 2.1/669=40, 1949/126=38...(15) QG ARG 48 - H ARG 46 poor 20 97 28 74 4.0-6.9 2.1/665=17, 748/3.6=15, 6.1/658=14, 6.5/397=13...(14) QB ALA 43 - H ARG 346 far 0 85 0 - 5.9-41.4 QB ALA 95 - H ARG 46 far 0 90 0 - 8.9-11.7 Violated in 6 structures by 0.02 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 2.4-4.2 1.8/665=59, 4.6=53, 4.0/126=46, 3.1/671=44...(18) QB ALA 55 - H ARG 346 far 0 71 0 - 8.1-40.3 Violated in 11 structures by 0.20 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.37: QD2 LEU 68 + H ARG 46 OK 37 95 40 98 4.2-7.6 2532=64, 2533/397=43, 2487/658=37, 2505/3.3=37...(12) HG LEU 65 - H ARG 46 far 0 78 0 - 8.7-12.6 Violated in 20 structures by 2.02 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 1.7-4.9 1952=94, 2.1/671=74, 3.1/667=72, 761/3.6=65...(19) QD1 LEU 89 - H ARG 346 far 0 100 0 - 7.0-30.8 HG LEU 73 - H ARG 46 far 0 65 0 - 9.2-12.3 Violated in 8 structures by 0.10 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 1.7-4.5 2.1/669=73, 3.1/667=71, 5.0=65, 690/126=64...(20) QD1 LEU 87 - H ARG 46 far 0 89 0 - 5.9-10.5 QD1 LEU 65 - H ARG 46 far 0 100 0 - 8.7-11.5 QD1 LEU 87 - H ARG 346 far 0 89 0 - 9.0-39.3 QD2 LEU 89 - H ARG 346 far 0 85 0 - 9.6-31.1 Violated in 2 structures by 0.01 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.4-3.6 3.6=100 HA PHE 92 - H PHE 47 far 0 98 0 - 8.7-12.2 HA GLN 71 - H PHE 47 far 0 76 0 - 9.0-12.6 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 4 assignments used, quality = 0.97: HA LEU 45 + H PHE 47 OK 97 97 100 100 3.7-5.0 3.6/397=87, 1958/132=66, 5.2/677=59, 5.4/676=51...(16) HA ARG 66 - H PHE 47 far 0 68 0 - 8.0-11.1 HA3 GLY 94 - H PHE 47 far 0 89 0 - 9.4-12.9 HA LEU 84 - H PHE 47 far 0 97 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.94: HB2 PHE 47 + H PHE 47 OK 94 95 100 99 2.3-3.6 4.0=76, 1.8/675=71, 2.4/131=50, 4.6/132=34...(15) HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.2-7.0 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 3 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.6 4.0=80, 1.8/674=75, 2.4/131=52, 743/132=37...(15) HB2 CYS 49 - H PHE 47 far 5 60 8 - 4.9-6.7 HB3 PHE 92 - H PHE 47 far 0 100 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.74: HA ARG 44 + H PHE 47 OK 74 76 100 97 3.1-4.2 745/132=48, 1846=42, 1810/674=38, 663/397=34...(13) HB3 TRP 72 - H PHE 47 far 12 99 13 - 5.0-11.1 QB PRO 40 - H PHE 347 far 4 83 5 - 5.0-45.9 QB PRO 40 - H PHE 47 far 0 83 0 - 6.6-9.7 HG2 GLN 64 - H PHE 47 far 0 57 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.92: QB ARG 46 + H PHE 47 OK 92 93 100 98 2.2-3.2 4.0=74, 3.3/397=55, 5.2/673=21, 5.9/131=20...(16) HB2 LEU 65 - H PHE 47 far 0 99 0 - 5.7-10.1 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 = 0.99: QB ALA 43 + H PHE 47 OK 85 96 95 94 3.8-6.0 1627/677=54, 1653/397=40, 4.5/676=40, 1633/2533=36...(8) QG ARG 46 + H PHE 47 OK 68 68 100 100 1.7-4.7 2.1/677=83, 4.4=79, 4.3/397=52, 6.1/673=23...(12) QG ARG 48 + H PHE 47 OK 65 100 70 93 3.9-6.3 747/132=57, 1987/131=33, 6.5=25, 7.4/674=17...(13) HG LEU 45 + H PHE 47 OK 44 99 53 84 4.3-7.4 5.0/397=42, 3.7/673=39, 6.5/677=24, 6.9/676=20...(6) QB ALA 95 - H PHE 47 far 0 98 0 - 7.0-10.2 QB ALA 43 - H PHE 347 far 0 96 0 - 7.5-40.3 Violated in 1 structures by 0.01 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 87 + H PHE 47 far 17 97 18 - 5.0-8.4 QD2 LEU 87 + H PHE 347 far 0 97 0 - 7.1-38.1 Violated in 20 structures by 2.71 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 8 assignments used, quality = 0.99: HA ALA 43 + H LEU 45 OK 95 100 100 95 3.6-4.9 3.6/124=54, 1578=39, 2.1/686=32, 1584/684=27...(10) HA ALA 42 + H LEU 45 OK 89 90 100 98 3.0-4.5 1581/688=52, 1583/4.0=48, 1578=37, 5.4/130=28...(13) HA3 GLY 39 - H LEU 45 far 2 85 3 - 4.7-10.1 HA LEU 68 - H LEU 45 far 0 73 0 - 5.9-10.9 HA ALA 43 - H LEU 345 far 0 100 0 - 7.4-70.5 HA3 GLY 39 - H LEU 345 far 0 85 0 - 7.9-65.0 HA GLU 90 - H LEU 345 far 0 99 0 - 9.8-58.6 HA GLU 90 - H LEU 45 far 0 99 0 - 9.8-14.8 Violated in 1 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 5 assignments used, quality = 0.90: QD ARG 46 + H LEU 45 OK 90 90 100 100 3.8-5.4 2.1/684=93, 1962/125=60, 1170/5.8=38, 7.1=35...(15) QD ARG 46 - H LEU 345 far 0 90 0 - 8.1-54.5 HA LEU 73 - H LEU 345 far 0 100 0 - 8.6-66.7 HB2 PHE 50 - H LEU 45 far 0 81 0 - 8.8-10.4 HA LEU 73 - H LEU 45 far 0 100 0 - 9.3-12.6 Violated in 6 structures by 0.06 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 2 out of 5 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 OK 23 100 30 77 4.3-7.7 4.8/130=40, 1629/5.8=12, 1807/4.6=11, 703/124=11...(10) HB3 TRP 72 - H LEU 45 poor 13 65 20 - 5.1-9.5 QB PRO 40 - H LEU 345 far 5 100 5 - 4.6-47.4 HB3 TRP 72 - H LEU 345 far 0 65 0 - 7.5-67.7 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 4.0-4.5 664/126=74, 2.1/682=50, 6.1=29, 6.0/688=28...(17) HB2 ARG 74 - H LEU 45 far 0 100 0 - 8.4-16.6 HB2 LEU 65 - H LEU 45 far 0 60 0 - 9.2-13.6 QB ARG 46 - H LEU 345 far 0 99 0 - 9.7-54.6 Violated in 18 structures by 0.23 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 2 out of 7 assignments used, quality = 0.98: HB2 LEU 45 + H LEU 45 OK 97 97 100 100 2.1-2.4 4.0=55, 1.8/1870=55, 3.0/1949=45, 3.1/688=42...(20) QB ARG 48 + H LEU 45 OK 23 89 48 55 4.0-6.6 ~1958=14, 665/126=12, 747/2.9=11, ~748=10...(9) HB2 LEU 86 - H LEU 345 far 0 100 0 - 5.6-61.3 HB2 LEU 86 - H LEU 45 far 0 100 0 - 7.4-14.1 QE MET 83 - H LEU 345 far 0 99 0 - 8.1-34.5 QE MET 83 - H LEU 45 far 0 99 0 - 9.1-14.1 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 8 assignments used, quality = 0.99: HG LEU 45 + H LEU 45 OK 94 95 100 99 2.6-4.2 1949=62, 2.1/688=51, 2.1/690=49, 3.0/1870=40...(15) QB ALA 43 + H LEU 45 OK 70 85 90 91 4.1-4.9 3.5/124=37, 2.1/680=25, 1653/125=20, 5.8=18...(19) QG ARG 48 + H LEU 45 OK 21 97 43 50 3.0-6.8 748/2.9=17, 2.1/685=12, 7.8/684=7, 1943/4.5=6...(10) QG ARG 46 - H LEU 45 far 8 85 10 - 4.2-6.1 QB ALA 43 - H LEU 345 far 0 85 0 - 5.2-40.2 QG ARG 46 - H LEU 345 far 0 85 0 - 9.8-55.6 QB ALA 95 - H LEU 45 far 0 90 0 - 9.9-12.5 Violated in 9 structures by 0.15 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 2 out of 5 assignments used, quality = 0.81: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.7-3.6 4.0=65, 1.8/685=62, 3.0/1949=50, 3.1/688=47...(17) QB ALA 42 + H LEU 45 OK 35 63 75 75 4.1-5.3 2.1/680=28, 5.0/130=24, 5.9/124=20, 4.9/680=14...(9) QB ALA 55 - H LEU 345 far 0 87 0 - 8.3-39.0 QB ALA 42 - H LEU 345 far 0 63 0 - 8.6-41.1 Violated in 1 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 1.7-4.2 1950=79, 2.1/1949=70, 2.1/690=67, 761/2.9=56...(18) QD1 LEU 89 - H LEU 345 far 0 90 0 - 7.0-29.3 Violated in 12 structures by 0.13 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 1.9-4.2 2.1/1949=74, 2.1/688=73, 4.5=65, 3.1/1870=56...(18) QD1 LEU 87 - H LEU 45 far 7 89 8 - 5.1-9.4 QD1 LEU 87 - H LEU 345 far 0 89 0 - 7.4-37.8 QD1 LEU 65 - H LEU 45 far 0 100 0 - 8.9-11.8 QD2 LEU 89 - H LEU 345 far 0 85 0 - 9.4-29.6 QD1 LEU 84 - H LEU 45 far 0 89 0 - 9.7-13.0 Violated in 19 structures by 0.17 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 6.79 A. Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + H LEU 45 OK 100 100 100 100 2.1-5.3 5.0=98, 4.8/124=62, 7.7/688=26, 7.7/690=26...(13) HG3 ARG 44 - H LEU 345 far 0 100 0 - 9.5-66.0 Violated in 4 structures by 0.03 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.57: HA TRP 72 + H ALA 43 OK 57 99 58 100 4.1-8.9 1632/2.9=94, ~1652=48, ~2633=45, ~2635=41...(9) HA TRP 72 - H ALA 343 far 2 99 3 - 4.6-65.9 Violated in 18 structures by 1.73 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 5 assignments used, quality = 0.89: QD ARG 46 + H ALA 43 OK 89 90 100 98 4.0-5.7 ~1627=66, 1580/2.9=45, 1797/3.6=45, ~1584=41...(8) QD ARG 46 - H ALA 343 far 2 90 3 - 4.9-53.8 HA LEU 73 - H ALA 43 far 0 100 0 - 8.2-12.7 HA LEU 73 - H ALA 343 far 0 100 0 - 8.4-64.4 HD2 ARG 70 - H ALA 43 far 0 97 0 - 9.3-14.7 Violated in 5 structures by 0.07 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 3 out of 6 assignments used, quality = 1.00: HA ARG 44 + H ALA 43 OK 99 100 100 99 4.9-5.4 2.9/121=83, ~716=42, ~1655=41, 4.5/1654=41...(13) QB PRO 40 + H ALA 43 OK 99 100 100 99 3.8-5.1 2.2/740=80, ~1631=52, 4.8/129=45, 1629/2.9=28...(14) HB3 TRP 72 + H ALA 43 OK 49 65 78 98 3.0-7.8 3.0/693=56, 2633/2.9=48, ~2635=44, ~1632=41...(13) QB PRO 40 - H ALA 343 far 5 100 5 - 4.4-47.3 HB3 TRP 72 - H ALA 343 far 2 65 3 - 4.7-67.0 HA ARG 44 - H ALA 343 far 0 100 0 - 7.0-65.8 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 poor 16 57 28 - 4.4-12.7 HG3 GLN 71 + H ALA 343 far 0 57 0 - 9.8-68.7 Violated in 20 structures by 3.48 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.0-2.3 2.9=100 QB ALA 43 - H ALA 343 far 5 100 5 - 3.0-40.9 HG LEU 45 - H ALA 43 far 0 99 0 - 4.7-7.2 QG ARG 48 - H ALA 43 far 0 97 0 - 6.5-9.9 QG ARG 74 - H ALA 43 far 0 78 0 - 7.4-14.5 QG ARG 74 - H ALA 343 far 0 78 0 - 7.4-48.9 QG ARG 48 - H ALA 343 far 0 97 0 - 9.8-46.4 Violated in 0 structures by 0.00 A. Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.78: QB ALA 42 + H ALA 43 OK 78 83 100 94 2.3-3.0 3.6=68, 2.1/699=28, 700/4.7=28, 32/2.9=18...(12) QB ALA 42 - H ALA 343 far 0 83 0 - 6.9-42.6 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 8 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.6-2.9 2.9=100 HA ALA 42 + H ALA 43 OK 88 90 100 97 3.3-3.6 3.6=75, 2.1/698=66, 5.4/129=17, 134/121=16...(14) HA3 GLY 39 - H ALA 43 far 11 85 13 - 4.2-6.9 HA ALA 43 - H ALA 343 far 2 100 3 - 4.1-70.3 HA LEU 68 - H ALA 43 far 0 73 0 - 5.4-10.9 HA3 GLY 39 - H ALA 343 far 0 85 0 - 7.2-66.8 HA ALA 42 - H ALA 343 far 0 90 0 - 8.8-72.2 HA LEU 68 - H ALA 343 far 0 73 0 - 9.5-68.1 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 3 assignments used, quality = 0.88: QB ALA 42 + H ALA 42 OK 88 95 100 93 2.0-2.2 2.9=85, 698/4.7=19, 5.6/701=12, 5.9/579=10...(10) QB ALA 42 - H ALA 342 far 0 95 0 - 8.5-43.2 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 9 assignments used, quality = 0.81: HB3 GLU 41 + H ALA 42 OK 81 100 100 81 2.1-3.8 4.6=49, 5.6/700=26, 733/4.6=25, ~1585=19...(7) HB3 ARG 74 - H ALA 42 far 0 100 0 - 8.0-16.5 QB ARG 48 - H ALA 42 far 0 89 0 - 8.1-10.6 HG LEU 87 - H ALA 42 far 0 98 0 - 8.4-13.5 HG LEU 87 - H ALA 342 far 0 98 0 - 8.6-60.0 QE MET 83 - H ALA 342 far 0 68 0 - 8.9-32.1 HG LEU 86 - H ALA 342 far 0 99 0 - 9.0-55.4 QE MET 83 - H ALA 42 far 0 68 0 - 9.8-15.2 HB3 ARG 74 - H ALA 342 far 0 100 0 - 10.0-65.8 Violated in 16 structures by 0.13 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 3 out of 6 assignments used, quality = 0.96: QB PRO 40 + H ALA 42 OK 88 95 100 93 4.1-5.0 5.8/701=51, 6.4=51, 7.1/700=37, 695/4.7=20...(7) HB3 TRP 72 + H ALA 42 OK 52 93 70 80 4.6-8.2 2633/5.8=45, 2643/7.8=23, 730/4.6=16, 1552/8.4=12...(10) HA ARG 44 + H ALA 42 OK 24 90 28 98 6.3-7.4 2.9/579=83, 7.4/700=33, 4.5/1654=29, ~134=24...(9) HB3 TRP 72 - H ALA 342 far 5 93 5 - 6.0-66.3 QB PRO 40 - H ALA 342 far 2 95 3 - 6.6-47.0 HA ARG 44 - H ALA 342 far 0 90 0 - 7.8-65.0 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 3 out of 8 assignments used, quality = 0.96: HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.9 2.9=100 HB3 TRP 72 + H ARG 44 OK 61 99 75 82 2.4-6.9 2633/3.5=46, 3.8/54=38, 2643=21, 702/579=8...(10) QB PRO 40 + H ARG 44 OK 59 81 80 92 2.9-5.6 2.2/2177=52, 4.8/128=35, 1567/647=25, 1629/3.5=19...(14) QB TYR 52 - H GLU 54 poor 14 47 30 - 4.0-5.9 QB PRO 40 - H ARG 344 far 4 81 5 - 2.9-45.7 HB3 TRP 72 - H ARG 344 far 2 99 3 - 5.1-65.9 QB TYR 52 - H GLU 354 far 1 47 3 - 4.7-58.5 HA ARG 44 - H ARG 344 far 0 73 0 - 8.2-66.1 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 7 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 1.8-5.2 1.8/706=92, 3.9/710=81, 3.9/708=78, 3.0/709=77...(12) QD ARG 74 - H ARG 44 far 2 98 3 - 6.3-13.8 HD3 PRO 75 - H ARG 44 far 0 99 0 - 7.8-13.7 HD2 ARG 44 - H ARG 344 far 0 100 0 - 8.2-65.8 QD ARG 74 - H ARG 344 far 0 98 0 - 8.7-46.4 HD3 ARG 70 - H ARG 44 far 0 78 0 - 8.9-13.3 HD3 PRO 75 - H ARG 344 far 0 99 0 - 9.4-63.4 Violated in 2 structures by 0.03 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 2.4-5.1 3.9/710=70, 3.9/708=66, 1.8/705=66, 3.0/709=64...(13) HB2 CYS 69 - H ARG 44 far 7 71 10 - 4.5-9.1 HB3 ASP 37 - H ARG 44 far 0 95 0 - 6.3-12.5 HD3 ARG 44 - H ARG 344 far 0 87 0 - 7.3-64.4 HB3 PHE 50 - H GLU 354 far 0 75 0 - 7.6-70.7 HB3 ASP 37 - H ARG 344 far 0 95 0 - 9.3-60.9 HB3 PHE 50 - H ARG 44 far 0 96 0 - 9.4-11.3 Violated in 8 structures by 0.08 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 1.9-4.5 4.8=98, 2.9/710=85, 2.9/708=81, 1.8/709=80...(16) HG3 ARG 44 - H ARG 344 far 0 100 0 - 7.0-64.0 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 7 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-3.6 4.0=95, 1.8/710=81, 2.9/709=46, 2.9/707=46...(15) QD1 LEU 73 - H ARG 44 far 7 92 8 - 5.2-8.6 HB3 ARG 44 - H ARG 344 far 0 100 0 - 7.3-65.4 QD1 LEU 73 - H ARG 344 far 0 92 0 - 8.0-35.1 QD2 LEU 62 - H GLU 54 far 0 77 0 - 8.3-12.1 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 7 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 1.6-4.6 4.8=97, 2.9/710=84, 2.9/708=80, 1.8/707=79...(15) QD2 LEU 65 - H ARG 44 far 0 68 0 - 7.8-10.4 QD2 LEU 65 - H GLU 54 far 0 49 0 - 8.0-11.2 QD2 LEU 65 - H GLU 354 far 0 49 0 - 8.3-43.0 HG2 ARG 44 - H ARG 344 far 0 83 0 - 8.6-65.2 Violated in 0 structures by 0.00 A. Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.85: HB2 ARG 44 + H ARG 44 OK 85 85 100 100 2.1-3.6 4.0=78, 1.8/708=67, 2.9/709=40, 2.9/707=40...(14) HB2 ARG 44 - H ARG 344 far 0 85 0 - 8.2-66.5 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 12 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.8 3.0=100 HD2 PRO 97 + H GLU 54 OK 57 98 75 78 4.2-6.2 3426/6.4=21, 1.8/712=18, 3.0/713=14, 789/7.5=14...(14) HD3 PRO 98 - H GLU 54 far 10 99 10 - 4.4-10.3 HD2 PRO 40 - H ARG 44 far 10 65 15 - 3.0-8.5 HA GLU 54 - H GLU 354 far 2 100 3 - 5.0-80.4 HD2 PRO 97 - H GLU 354 far 2 98 3 - 5.1-80.5 HD2 PRO 40 - H ARG 344 far 2 65 3 - 5.5-62.4 HD3 PRO 58 - H GLU 54 far 0 96 0 - 5.9-9.1 HD3 PRO 98 - H GLU 354 far 0 99 0 - 6.3-83.8 HA ARG 48 - H ARG 44 far 0 80 0 - 7.6-9.3 HA ARG 48 - H GLU 354 far 0 99 0 - 7.7-69.1 HA ARG 66 - H ARG 44 far 0 47 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 4.85 A): 3 out of 10 assignments used, quality = 0.87: QD ARG 46 + H ARG 44 OK 67 81 95 87 4.7-6.2 682/124=35, 694/121=33, 661/127=32, 1580/3.6=30...(7) HD3 PRO 97 + H GLU 54 OK 45 76 68 88 3.2-7.9 1.8/711=34, 241/6.4=34, 3382/6.4=25, 228/59=24...(11) HB2 PHE 47 + H ARG 44 OK 29 72 48 85 4.6-8.4 1810/2.9=58, ~1809=46, 7.1/127=19, 1630/716=13 HD3 PRO 97 - H GLU 354 far 0 76 0 - 6.6-80.8 HA LEU 73 - H ARG 344 far 0 53 0 - 6.6-64.6 QD ARG 46 - H ARG 344 far 0 81 0 - 6.7-54.0 HA LEU 73 - H ARG 44 far 0 53 0 - 7.0-11.1 QD ARG 103 - H GLU 54 far 0 92 0 - 9.0-17.0 HB2 PHE 50 - H GLU 354 far 0 100 0 - 9.0-70.6 HB2 PHE 50 - H ARG 44 far 0 82 0 - 9.3-11.7 Violated in 10 structures by 0.12 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 2 out of 10 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.0-2.8 3.2=100 HB3 PRO 97 + H GLU 54 OK 26 83 65 49 2.4-7.1 3.0/711=17, 3.0/712=11, 794/7.5=10, 2.3/1344=7...(9) QB GLU 54 - H GLU 354 far 5 100 5 - 2.0-61.4 HG LEU 68 - H ARG 44 far 3 51 5 - 4.3-10.0 HB3 PRO 97 - H GLU 354 far 2 83 3 - 4.3-82.6 QG PRO 75 - H ARG 44 far 0 45 0 - 7.0-14.0 HB3 PRO 98 - H GLU 54 far 0 68 0 - 8.1-13.9 HB2 ARG 103 - H GLU 54 far 0 85 0 - 9.0-16.8 HB3 GLU 60 - H GLU 54 far 0 97 0 - 9.3-11.1 HB3 PRO 98 - H GLU 354 far 0 68 0 - 9.5-85.4 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.78: HB2 ARG 44 + H ARG 44 OK 78 81 100 97 2.1-3.6 4.0=66, 1.8/708=39, 4.6/124=32, 2.9/709=23...(13) HB3 LEU 68 - H ARG 44 far 7 65 10 - 4.3-9.1 QB ALA 117 - H GLU 54 far 0 71 0 - 8.0-16.9 HB2 ARG 44 - H ARG 344 far 0 81 0 - 8.2-66.5 Violated in 2 structures by 0.00 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 12 assignments used, quality = 0.81: QB ALA 43 + H ARG 44 OK 81 82 100 99 2.1-2.8 1655=85, 2.9/121=49, 223/54=35, 5.8/715=19...(19) HG LEU 45 - H ARG 44 far 8 79 10 - 4.6-6.6 QB ALA 43 - H ARG 344 far 4 82 5 - 3.1-39.6 QB ALA 95 - H GLU 54 far 2 100 3 - 4.3-8.7 QB ALA 95 - H GLU 354 far 2 100 3 - 4.6-44.9 QG ARG 48 - H ARG 44 far 2 76 3 - 4.4-8.5 QG ARG 74 - H ARG 344 far 0 60 0 - 6.9-46.9 QG ARG 74 - H ARG 44 far 0 60 0 - 7.3-13.3 QG ARG 48 - H GLU 354 far 0 97 0 - 8.7-50.6 QG ARG 66 - H ARG 44 far 0 69 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 4.93 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 10 assignments used, quality = 0.97: HA GLU 53 + H GLU 54 OK 97 100 100 97 2.1-2.2 3.6=87, 3.3/2093=23, 3.0/2097=21, 3.0/2095=21...(13) HA2 GLY 39 - H ARG 44 far 3 53 5 - 3.8-8.8 HA GLU 53 - H GLU 354 far 2 100 3 - 4.2-81.4 HA3 GLY 57 - H GLU 54 far 2 65 3 - 4.6-8.1 HA THR 56 - H GLU 54 far 0 87 0 - 6.8-7.3 HA2 GLY 39 - H ARG 344 far 0 53 0 - 7.0-62.9 HA GLU 67 - H ARG 44 far 0 55 0 - 8.4-13.1 HA ALA 117 - H GLU 54 far 0 99 0 - 8.5-18.2 HA THR 56 - H GLU 354 far 0 87 0 - 9.3-82.0 HA3 GLY 57 - H GLU 354 far 0 65 0 - 9.8-78.5 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 2 out of 11 assignments used, quality = 0.89: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.7-2.8 3.0=100 HD2 PRO 97 + H GLU 54 OK 39 69 75 76 4.2-6.2 3426/6.4=21, 2.3/1344=15, 1.8/712=12, 2085/4.4=12...(14) HD2 PRO 40 - H ARG 44 poor 19 97 20 - 3.0-8.5 HD3 PRO 98 - H GLU 54 far 12 82 15 - 4.4-10.3 HD2 PRO 40 - H ARG 344 far 2 97 3 - 5.5-62.4 HA GLU 54 - H GLU 354 far 2 82 3 - 5.0-80.4 HD2 PRO 97 - H GLU 354 far 2 69 3 - 5.1-80.5 HD3 PRO 58 - H GLU 54 far 0 63 0 - 5.9-9.1 HD3 PRO 98 - H GLU 354 far 0 82 0 - 6.3-83.8 HA ARG 48 - H ARG 44 far 0 100 0 - 7.6-9.3 HA ARG 48 - H GLU 354 far 0 82 0 - 7.7-69.1 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 11 assignments used, quality = 1.00: HA ALA 42 + H ARG 44 OK 99 100 100 99 3.9-5.3 3.6/121=58, 3.0/579=53, 5.0/1655=42, 5.4/128=36...(17) HA ALA 43 + H ARG 44 OK 95 95 100 100 3.5-3.6 3.6=100 HA3 GLY 39 - H ARG 44 far 7 100 8 - 2.6-8.8 HA LEU 68 - H ARG 44 far 5 99 5 - 4.4-9.4 HA LEU 96 - H GLU 54 far 4 80 5 - 4.9-7.5 HA ALA 43 - H ARG 344 far 2 95 3 - 5.3-69.9 HA LEU 96 - H GLU 354 far 0 80 0 - 6.6-78.6 HA3 GLY 39 - H ARG 344 far 0 100 0 - 6.7-64.4 HA GLU 90 - H GLU 354 far 0 55 0 - 8.6-72.8 HA ALA 42 - H ARG 344 far 0 100 0 - 9.0-69.8 HA GLU 90 - H ARG 44 far 0 76 0 - 10.0-15.3 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 5 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-2.2 3.6=96, 2182/3.0=22, 96/4.4=21, 3905/4.7=16...(13) HA GLU 53 - H GLU 354 far 2 69 3 - 4.2-81.4 HA THR 56 - H GLU 54 far 0 81 0 - 6.8-7.3 HA ALA 117 - H GLU 54 far 0 79 0 - 8.5-18.2 HA THR 56 - H GLU 354 far 0 81 0 - 9.3-82.0 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 12 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.1-2.8 3.5=100 HG LEU 45 - H ARG 44 poor 20 99 20 - 4.6-6.6 QB ALA 43 - H ARG 344 far 5 100 5 - 3.1-39.6 QG ARG 48 - H ARG 44 far 2 97 3 - 4.4-8.5 QB ALA 95 - H GLU 54 far 2 81 3 - 4.3-8.7 QB ALA 95 - H GLU 354 far 2 81 3 - 4.6-44.9 QG ARG 74 - H ARG 344 far 0 81 0 - 6.9-46.9 QG ARG 74 - H ARG 44 far 0 81 0 - 7.3-13.3 QG ARG 48 - H GLU 354 far 0 76 0 - 8.7-50.6 QG ARG 66 - H ARG 44 far 0 90 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 724 from n15no.peaks (3.80, 7.97, 117.89 ppm; 3.33 A): 1 out of 11 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.7-2.9 3.0=100 HA3 GLY 110 - H VAL 104 far 0 89 0 - 6.3-13.9 HA2 GLY 94 - H VAL 404 far 0 93 0 - 6.3-67.8 HD2 PRO 97 - H VAL 104 far 0 90 0 - 7.0-10.0 HD3 PRO 58 - H VAL 104 far 0 95 0 - 7.3-14.0 HD3 PRO 112 - H VAL 104 far 0 100 0 - 8.7-14.4 HD2 PRO 97 - H VAL 404 far 0 90 0 - 8.7-74.1 HA VAL 104 - H VAL 404 far 0 100 0 - 8.8-71.8 HA2 GLY 94 - H VAL 104 far 0 93 0 - 9.0-13.5 HA GLU 54 - H VAL 104 far 0 60 0 - 9.0-15.4 HA GLU 113 - H VAL 104 far 0 100 0 - 9.2-14.6 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 4 assignments used, quality = 0.88: QD1 LEU 96 + H VAL 104 OK 88 96 93 100 3.1-7.9 3591/2.9=85, 3589/728=71, 1220/494=56, 1609/1676=51...(15) QD1 LEU 96 - H VAL 404 far 7 96 8 - 3.5-43.6 Violated in 6 structures by 0.31 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 2 out of 20 assignments used, quality = 0.98: QQG VAL 104 + H VAL 104 OK 97 97 100 99 1.6-2.8 2.9=89, 1.9/728=60, 1219/494=34, 3578/3.6=24...(17) QG2 ILE 100 + H VAL 104 OK 41 87 70 68 2.0-6.8 3.2/737=19, 1609/725=19, 1676=18, 1674/486=10...(12) QD1 ILE 100 - H VAL 104 poor 20 100 20 - 2.4-7.6 QD1 LEU 122 - H VAL 104 poor 11 95 28 44 2.4-7.0 4007/3561=13, 3994/486=10, 4005/737=8, 3559/3.6=6...(9) QG2 ILE 100 - H VAL 404 far 2 87 3 - 4.1-45.6 QD2 LEU 122 - H VAL 104 far 0 93 0 - 4.4-9.1 QD1 LEU 122 - H VAL 404 far 0 95 0 - 4.4-45.6 QD2 LEU 122 - H VAL 404 far 0 93 0 - 4.7-47.8 QQG VAL 104 - H VAL 404 far 0 97 0 - 4.9-27.0 QD1 ILE 100 - H VAL 404 far 0 100 0 - 5.9-48.3 QG1 VAL 77 - H GLU 41 far 0 62 0 - 6.0-19.3 QG1 VAL 77 - H GLU 341 far 0 62 0 - 6.5-32.4 QD2 LEU 86 - H GLU 41 far 0 82 0 - 6.9-11.9 QG2 VAL 77 - H GLU 341 far 0 84 0 - 7.0-31.2 QG2 VAL 77 - H GLU 41 far 0 84 0 - 7.1-18.8 QD2 LEU 86 - H GLU 341 far 0 82 0 - 7.8-29.0 QG1 VAL 88 - H VAL 104 far 0 71 0 - 8.7-17.5 QG2 VAL 77 - H VAL 104 far 0 100 0 - 9.7-29.4 Violated in 1 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 3.77 A): 3 out of 8 assignments used, quality = 0.98: QB ALA 42 + H GLU 41 OK 78 85 100 92 4.0-4.5 700/4.6=42, 5.9=27, 5.6/736=20, 1504/6.6=18...(14) QB ALA 102 + H VAL 104 OK 77 100 78 99 4.2-5.4 242/486=66, 1218/494=41, 3558/3.6=35, ~1586=30...(18) HB3 LEU 118 + H VAL 104 OK 58 83 75 94 3.4-9.0 3593/2.9=38, 3586/3.0=34, 3.1/3922=24, ~3941=23...(14) HB3 LEU 118 - H VAL 404 far 2 83 3 - 4.4-71.1 QB ALA 102 - H VAL 404 far 0 100 0 - 5.9-48.2 QB ALA 42 - H GLU 341 far 0 85 0 - 9.1-41.5 Violated in 9 structures by 0.09 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 1 out of 14 assignments used, quality = 0.90: HB VAL 104 + H VAL 104 OK 90 100 100 90 2.2-3.6 3576=50, 1.9/726=43, 3577/494=29, 3589/725=19...(11) HB3 GLN 101 - H VAL 104 far 0 92 0 - 4.9-6.2 HB2 PRO 109 - H VAL 104 far 0 71 0 - 5.4-11.6 HB3 PRO 98 - H VAL 404 far 0 76 0 - 5.5-78.8 HB3 GLN 101 - H VAL 404 far 0 92 0 - 6.2-72.7 QB ARG 123 - H VAL 104 far 0 99 0 - 6.6-12.4 QG PRO 75 - H GLU 41 far 0 62 0 - 6.6-15.3 QB ARG 123 - H VAL 404 far 0 99 0 - 6.9-60.1 HB VAL 104 - H VAL 404 far 0 100 0 - 8.1-71.6 HB2 PRO 109 - H VAL 404 far 0 71 0 - 8.6-69.4 HB3 PRO 126 - H VAL 404 far 0 90 0 - 8.8-77.3 QB ARG 70 - H GLU 341 far 0 76 0 - 9.0-43.9 HB3 PRO 98 - H VAL 104 far 0 76 0 - 9.3-11.5 HB3 PRO 126 - H VAL 104 far 0 90 0 - 9.7-20.3 Violated in 12 structures by 0.26 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.67 A): 1 out of 10 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 1.2-4.6 3561=81, 445/3.6=68, 3.3/3569=68, 3.3/3567=54...(22) QD ARG 46 - H GLU 341 far 2 85 3 - 5.8-51.0 QD ARG 103 - H VAL 404 far 2 81 3 - 3.8-52.5 HD3 PRO 97 - H VAL 104 far 0 85 0 - 6.3-11.2 QD ARG 46 - H GLU 41 far 0 85 0 - 6.6-9.4 HD3 PRO 97 - H VAL 404 far 0 85 0 - 7.1-74.3 HA LEU 73 - H GLU 41 far 0 100 0 - 7.2-10.5 QD ARG 124 - H VAL 404 far 0 75 0 - 7.5-57.9 HA LEU 73 - H GLU 341 far 0 100 0 - 8.5-61.3 HD2 ARG 70 - H GLU 341 far 0 99 0 - 9.3-61.2 Violated in 0 structures by 0.00 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 2 out of 7 assignments used, quality = 0.94: QB PRO 40 + H GLU 41 OK 92 92 100 100 2.2-3.6 3.7=100 HB3 TRP 72 + H GLU 41 OK 31 96 53 63 4.3-7.6 1552/5.6=18, 1550/1558=16, 2633/8.4=11, 10/3.6=11...(10) HB3 TRP 72 - H GLU 341 far 5 96 5 - 4.1-63.9 HA ARG 44 - H GLU 341 far 0 87 0 - 6.3-62.6 HA ARG 44 - H GLU 41 far 0 87 0 - 6.3-8.3 QB PRO 40 - H GLU 341 far 0 92 0 - 7.0-44.8 HD3 ARG 78 - H GLU 341 far 0 81 0 - 9.8-54.7 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.17 A): 2 out of 15 assignments used, quality = 0.96: HB3 GLU 41 + H GLU 41 OK 93 96 100 97 3.5-3.6 1.8/736=74, 4.0=48, 3.0/735=44, 3.0/734=40...(8) HG2 ARG 103 + H VAL 104 OK 41 54 85 91 3.1-5.0 3.0/3569=35, 2.5/729=30, 3.0/3567=27, 5.6=18...(18) HB ILE 100 - H VAL 104 far 10 83 13 - 3.6-7.6 HG2 ARG 123 - H VAL 104 far 0 75 0 - 5.6-13.0 HG2 ARG 103 - H VAL 404 far 0 54 0 - 6.0-72.5 HB3 ARG 74 - H GLU 41 far 0 97 0 - 6.1-14.7 HG LEU 87 - H GLU 341 far 0 100 0 - 6.3-57.6 HB ILE 100 - H VAL 404 far 0 83 0 - 7.1-75.2 HG LEU 87 - H GLU 41 far 0 100 0 - 7.4-12.7 HG LEU 86 - H GLU 341 far 0 100 0 - 7.9-53.0 HG2 ARG 123 - H VAL 404 far 0 75 0 - 8.0-77.9 HB3 ARG 124 - H VAL 404 far 0 81 0 - 8.9-79.3 QB ARG 48 - H GLU 41 far 0 71 0 - 8.9-11.4 HB3 ARG 74 - H GLU 341 far 0 97 0 - 9.2-63.4 HG LEU 86 - H GLU 41 far 0 100 0 - 9.4-15.7 Violated in 16 structures by 0.16 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 8 assignments used, quality = 0.96: HG2 GLU 41 + H GLU 41 OK 96 100 100 96 1.9-3.5 1.8/735=65, 26/736=65, 3.0/733=38, 5.0=30...(9) QB GLN 107 - H VAL 104 poor 18 62 43 68 3.7-8.0 ~3588=20, ~528=15, 3935/3922=15, ~1235=10...(10) QG GLU 99 - H VAL 104 far 0 68 0 - 6.2-8.7 QG GLU 125 - H VAL 104 far 0 72 0 - 7.6-16.6 HB2 LEU 87 - H GLU 341 far 0 99 0 - 8.0-58.8 HB VAL 88 - H VAL 104 far 0 85 0 - 9.1-20.8 HB2 LEU 87 - H GLU 41 far 0 99 0 - 9.1-13.2 QG GLU 99 - H VAL 404 far 0 68 0 - 9.5-58.6 Violated in 6 structures by 0.04 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 7 assignments used, quality = 0.97: HG3 GLU 41 + H GLU 41 OK 97 100 100 97 2.1-3.7 1.8/734=65, 3.0/736=64, 3.0/733=42, 5.0=36...(9) HG3 PRO 58 - H VAL 104 far 0 85 0 - 6.2-12.1 HB VAL 77 - H GLU 41 far 0 99 0 - 8.3-22.9 HG2 PRO 98 - H VAL 404 far 0 80 0 - 8.5-78.2 HB VAL 77 - H GLU 341 far 0 99 0 - 9.0-56.6 HG3 GLU 113 - H VAL 104 far 0 49 0 - 9.2-17.0 HB2 MET 83 - H GLU 41 far 0 76 0 - 9.4-15.7 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 17 assignments used, quality = 0.89: HB2 GLU 41 + H GLU 41 OK 89 100 100 89 2.1-2.9 1.8/733=44, 4.0=41, 26/734=39, 3.0/735=39...(7) HB3 PRO 38 - H GLU 41 far 5 71 8 - 3.7-7.8 QG PRO 38 - H GLU 41 far 5 98 5 - 2.5-7.5 HG3 GLN 101 - H VAL 104 far 2 85 3 - 3.5-7.7 HB2 GLN 101 - H VAL 104 far 0 85 0 - 4.8-6.4 HG3 GLN 101 - H VAL 404 far 0 85 0 - 5.8-73.4 HB3 PRO 58 - H VAL 104 far 0 64 0 - 6.3-12.5 HG LEU 68 - H GLU 341 far 0 92 0 - 7.0-64.2 QB GLU 99 - H VAL 104 far 0 81 0 - 7.0-9.3 HB2 GLN 101 - H VAL 404 far 0 85 0 - 7.5-72.1 QG PRO 126 - H VAL 104 far 0 76 0 - 7.8-17.8 HB3 PRO 97 - H VAL 104 far 0 64 0 - 8.7-12.1 HG LEU 68 - H GLU 41 far 0 92 0 - 8.8-14.7 HB3 PRO 58 - H VAL 404 far 0 64 0 - 9.3-72.8 QG PRO 126 - H VAL 404 far 0 76 0 - 9.4-59.5 HB2 GLU 125 - H VAL 104 far 0 84 0 - 9.4-16.7 QB GLU 99 - H VAL 404 far 0 81 0 - 9.8-60.7 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.55: HA ILE 100 + H VAL 104 OK 55 79 75 93 3.3-6.9 3455/4.3=40, 1617/1676=38, 5.3/3526=25, 238/486=23...(14) HA ALA 43 - H GLU 41 far 0 68 0 - 5.8-7.3 HA ALA 43 - H GLU 341 far 0 68 0 - 6.1-67.2 HB3 SER 111 - H VAL 104 far 0 47 0 - 7.0-15.2 HA ILE 100 - H VAL 404 far 0 79 0 - 7.2-76.4 HD2 PRO 75 - H GLU 41 far 0 78 0 - 8.5-15.6 HA GLU 90 - H VAL 404 far 0 72 0 - 8.6-63.8 HA PHE 92 - H VAL 104 far 0 45 0 - 9.3-15.8 HA PHE 92 - H VAL 404 far 0 45 0 - 10.0-67.5 Violated in 18 structures by 1.12 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 2 out of 4 assignments used, quality = 0.91: HA GLN 101 + H VAL 104 OK 87 90 98 99 2.8-4.3 3526=69, 3331/725=39, 516/494=36, 3597/2.9=34...(16) HD3 PRO 109 + H VAL 104 OK 34 78 48 91 3.1-9.0 2.3/3699=56, 3597/2.9=33, 3598/728=26, 2.3/3698=17...(13) HA GLN 101 - H VAL 404 far 0 90 0 - 7.2-72.9 HD3 PRO 109 - H VAL 404 far 0 78 0 - 9.7-70.1 Violated in 6 structures by 0.13 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 9 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 118 - H VAL 104 far 2 93 3 - 4.0-10.3 HA PRO 98 - H VAL 404 far 0 89 0 - 6.0-76.5 HA LEU 118 - H VAL 404 far 0 93 0 - 6.1-70.4 HA GLU 99 - H VAL 104 far 0 65 0 - 6.6-9.3 HA PRO 98 - H VAL 104 far 0 89 0 - 7.7-9.4 HA ARG 103 - H VAL 404 far 0 100 0 - 7.7-73.6 HA LEU 86 - H GLU 341 far 0 77 0 - 8.2-53.4 HA GLU 99 - H VAL 404 far 0 65 0 - 9.0-79.6 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 2 assignments used, quality = 0.79: HA PRO 40 + H ALA 43 OK 79 89 95 93 2.8-4.0 1631/2.9=78, 5.3/129=34, 2.2/695=26, 7.5/698=19...(8) HA PRO 40 - H ALA 343 far 4 89 5 - 4.6-66.9 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 9 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.9 2.9=100 HD2 PRO 40 - H ARG 348 far 0 60 0 - 8.0-61.6 HD2 PRO 40 - H ARG 48 far 0 60 0 - 8.4-14.1 HA ARG 66 - H ARG 48 far 0 90 0 - 8.4-11.5 QA GLY 128 - H ARG 48 far 0 78 0 - 8.4-34.6 HA2 GLY 94 - H ARG 48 far 0 63 0 - 8.5-12.8 HA GLU 54 - H ARG 348 far 0 92 0 - 9.2-65.3 HD3 PRO 112 - H ARG 348 far 0 97 0 - 9.9-61.6 HA3 GLY 110 - H ARG 348 far 0 100 0 - 9.9-58.7 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 3 assignments used, quality = 0.99: HB2 PHE 47 + H ARG 48 OK 99 100 100 99 2.2-4.4 1.8/743=68, 4.6=66, 2.4/137=55, 674/132=51...(12) HB2 PHE 50 - H ARG 48 poor 18 89 33 64 5.3-6.2 2026/135=30, 297/137=15, 59/3.6=12, 772/8.0=12...(7) QD ARG 46 - H ARG 48 poor 18 78 23 - 4.3-6.6 Violated in 19 structures by 0.27 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.3-3.9 4.6=82, 1.8/742=71, 2.4/137=63, 675/132=59...(14) HB3 PHE 92 - H ARG 48 far 0 99 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 48 + H ARG 48 OK 99 100 100 100 1.7-4.3 2.1/747=86, 1173/2.9=70, 5.2=55, 5.6/138=37...(11) HB3 HIS 51 - H ARG 48 far 0 63 0 - 9.9-11.4 Violated in 8 structures by 0.04 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 5 assignments used, quality = 0.83: HA ARG 44 + H ARG 48 OK 83 87 100 96 3.7-5.4 676/132=59, 5.4/1958=42, 1810/4.6=41, 1809/743=38...(8) QB PRO 40 - H ARG 348 far 0 92 0 - 6.2-45.8 HB3 TRP 72 - H ARG 48 far 0 96 0 - 6.5-12.6 QB PRO 40 - H ARG 48 far 0 92 0 - 7.1-11.2 HG2 GLN 64 - H ARG 48 far 0 71 0 - 9.8-12.1 Violated in 3 structures by 0.05 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.0-2.7 3.2=100 HG LEU 87 - H ARG 48 far 0 93 0 - 5.9-9.0 HG LEU 86 - H ARG 348 far 0 97 0 - 6.9-63.5 HB3 GLU 41 - H ARG 48 far 0 100 0 - 8.1-10.8 HG LEU 86 - H ARG 48 far 0 97 0 - 8.9-14.2 HG LEU 87 - H ARG 348 far 0 93 0 - 9.2-66.8 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.98: QG ARG 48 + H ARG 48 OK 98 99 100 98 1.8-4.0 4.3=58, 2.1/744=52, 4.3/138=39, ~1173=29...(14) QG ARG 46 - H ARG 48 far 6 76 8 - 3.9-6.1 HG LEU 45 - H ARG 48 far 0 98 0 - 5.2-6.9 QB ALA 95 - H ARG 48 far 0 96 0 - 5.3-8.8 QB ALA 43 - H ARG 48 far 0 92 0 - 5.6-7.6 QB ALA 43 - H ARG 348 far 0 92 0 - 8.6-38.9 Violated in 4 structures by 0.08 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 4.88 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 3.8-4.8 1954=100, 764/1958=74, 6.7/745=32, 7.6/136=25...(11) QD1 LEU 87 - H ARG 48 poor 7 98 28 27 4.7-9.3 304/137=14, 3095/6.7=11, 292/8.4=5 QD1 LEU 65 - H ARG 48 far 2 76 3 - 6.3-8.7 QD1 LEU 87 - H ARG 348 far 0 98 0 - 6.8-40.9 QD2 LEU 89 - H ARG 348 far 0 99 0 - 7.0-32.7 QD1 LEU 84 - H ARG 48 far 0 98 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.3-2.9 3.0=100 HB2 PHE 47 - H LEU 73 far 0 97 0 - 6.6-12.0 QD ARG 46 - H LEU 73 far 0 98 0 - 9.5-12.3 HA LEU 73 - H LEU 373 far 0 63 0 - 9.7-60.2 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.99: HB3 TRP 72 + H LEU 73 OK 99 100 100 99 3.3-4.3 4.2=70, 228/315=55, 3.8/316=40, 993/290=35...(15) QB PRO 40 - H LEU 73 poor 11 63 45 38 3.3-6.6 227/3.6=15, 230/4.2=14, 1567/5.9=13, 251/7.5=3 QB PRO 40 - H LEU 373 far 2 63 3 - 4.8-42.3 HD3 ARG 78 - H LEU 73 far 0 99 0 - 5.8-15.0 HB2 ASP 37 - H LEU 73 far 0 63 0 - 7.0-15.1 Violated in 19 structures by 0.34 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 4.58 A): 2 out of 9 assignments used, quality = 0.99: QB GLN 71 + H LEU 73 OK 96 100 98 99 4.5-5.7 2341/315=72, 5.2/319=42, 6.3=38, 6.0/750=34...(13) HG3 MET 83 + H LEU 73 OK 67 95 80 89 4.1-6.6 2956/106=51, 2955/1928=33, 1898/753=31, 1903/3.8=31...(6) HG3 PRO 40 - H LEU 73 far 12 68 18 - 4.8-8.2 HG3 PRO 40 - H LEU 373 far 0 68 0 - 6.1-58.0 HB2 LEU 68 - H LEU 73 far 0 68 0 - 7.1-11.1 QG GLU 90 - H LEU 73 far 0 100 0 - 7.5-14.4 QG GLU 90 - H LEU 373 far 0 100 0 - 8.2-43.0 QB GLU 67 - H LEU 73 far 0 92 0 - 8.3-10.5 QB GLU 85 - H LEU 73 far 0 93 0 - 9.3-11.2 Violated in 6 structures by 0.06 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 2.3-3.8 3.8=81, 1.8/753=71, 3.1/1928=52, 3.1/106=50...(25) ?HB3 LEU 73 + H LEU 73 OK 85 92 100 93 2.3-3.8 1907=38, 1920/1928=32, 235/3.0=32, 998/290=28...(10) 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 4 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.3-3.8 1906=78, 1900/3.8=68, 1895/1928=67, 1894/106=63...(15) QD2 LEU 68 - H LEU 73 far 0 100 0 - 5.5-8.8 QD2 LEU 68 - H LEU 373 far 0 100 0 - 9.8-36.1 Violated in 2 structures by 0.01 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 100 100 100 100 1.5-4.1 2.1/1928=60, 2.1/106=57, 1936=54, 3.0/753=49...(23) ?HB3 LEU 73 + H LEU 73 OK 79 98 100 81 2.3-3.8 236/3.0=30, 1931/106=27, 241/3.8=18, 2636/4.2=18...(12) HG LEU 73 - H LEU 373 far 0 100 0 - 8.3-60.7 QD1 LEU 45 - H LEU 73 far 0 65 0 - 9.1-13.2 QD1 LEU 45 - H LEU 373 far 0 65 0 - 9.3-40.2 QD1 LEU 89 - H LEU 73 far 0 76 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 73 + H LEU 73 OK 98 98 100 100 1.5-4.1 1928=98, 2.1/106=71, 2.1/1936=60, 3.1/753=58...(28) ?HB3 LEU 73 + H LEU 73 OK 22 38 100 56 2.3-3.8 1777/106=18, 237/3.0=15, 1002/290=12, 1915/1936=11...(10) HB3 ARG 44 - H LEU 73 far 2 76 3 - 4.6-9.0 QD1 LEU 73 - H LEU 373 far 0 98 0 - 6.6-32.0 HB3 ARG 44 - H LEU 373 far 0 76 0 - 8.1-64.5 QD2 LEU 62 - H LEU 73 far 0 93 0 - 10.0-12.4 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 4.4-5.0 3.0/141=84, 5.8=47, 3.0/2026=46, 3.0/2025=42...(11) HD2 PRO 112 - H CYS 349 far 0 100 0 - 8.8-63.1 Violated in 19 structures by 0.18 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.77: HA ARG 46 + H CYS 49 OK 77 83 100 94 3.2-4.6 771/141=46, 2003/761=43, 2002/760=39, 5.4/759=32...(9) HA PHE 92 - H CYS 49 far 0 99 0 - 8.0-10.4 Violated in 4 structures by 0.06 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.2-3.4 3.6=100 QA GLY 128 - H CYS 49 far 0 85 0 - 7.0-33.9 HA GLU 54 - H CYS 349 far 0 68 0 - 8.6-67.9 HD2 PRO 40 - H CYS 349 far 0 96 0 - 9.8-62.3 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 3 assignments used, quality = 0.67: HA LEU 45 + H CYS 49 OK 67 98 80 85 4.1-6.0 1958/138=53, 5.4/757=38, 748/4.3=22, 747/3.9=14...(7) HA3 GLY 94 - H CYS 49 far 0 100 0 - 7.2-10.7 HA3 GLY 94 - H CYS 349 far 0 100 0 - 10.0-68.9 Violated in 20 structures by 1.20 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: HB2 CYS 49 + H CYS 49 OK 99 100 100 99 2.1-3.6 1.8/761=79, 4.1=73, 773/141=41, 2002/757=28...(10) HB3 PHE 92 - H CYS 49 far 0 65 0 - 9.5-11.7 HD2 ARG 66 - H CYS 49 far 0 97 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.97: HB3 CYS 49 + H CYS 49 OK 97 100 100 97 2.3-3.6 1.8/760=65, 4.1=60, 4.7/141=32, 2003/757=25...(10) HB3 HIS 51 - H CYS 49 far 0 95 0 - 7.5-9.1 Violated in 3 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 = 0.71: QB ARG 48 + H CYS 49 OK 71 71 100 100 2.8-3.4 3.9=98, 3.2/138=61, 2.1/763=46, 6.1/761=24...(10) HG LEU 87 - H CYS 49 far 0 100 0 - 7.9-11.1 HG LEU 86 - H CYS 349 far 0 100 0 - 8.6-64.9 HB3 GLU 41 - H CYS 49 far 0 96 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.06 A): 2 out of 5 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 3.2-4.7 4.3=82, 2.1/762=77, 747/138=62, 777/141=25...(13) QG ARG 46 + H CYS 49 OK 38 76 70 72 4.6-6.2 3.3/757=55, 6.1/759=25, 7.8/138=14, 678/7.9=4 QB ALA 95 - H CYS 49 far 2 96 3 - 5.2-7.9 HG LEU 45 - H CYS 49 far 0 98 0 - 5.8-8.3 QB ALA 43 - H CYS 49 far 0 92 0 - 7.1-9.0 Violated in 14 structures by 0.14 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 PRO 98 + H LEU 393 far 2 76 3 - 3.3-76.9 HB2 PRO 109 + H LEU 93 far 2 71 3 - 4.4-15.9 HB VAL 104 + H LEU 393 far 0 100 0 - 5.0-66.3 HB VAL 104 + H LEU 93 far 0 100 0 - 5.2-14.7 HB3 GLN 101 + H LEU 93 far 0 92 0 - 5.3-11.2 HB3 GLN 101 + H LEU 393 far 0 92 0 - 5.4-73.2 QB ARG 123 + H LEU 93 far 0 99 0 - 6.0-17.2 HB2 LEU 65 + H LEU 93 far 0 85 0 - 6.6-8.9 HB3 PRO 126 + H LEU 93 far 0 90 0 - 7.1-26.9 HB2 PRO 109 + H LEU 393 far 0 71 0 - 7.2-62.8 QG PRO 75 + H LEU 93 far 0 81 0 - 9.3-18.0 Violated in 20 structures by 2.88 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 93 + H LEU 93 OK 100 100 100 100 2.3-3.6 3282=84, 1.8/3281=63, 3.0/2718=54, 3.1/3294=47...(20) HG LEU 62 - H LEU 93 far 0 60 0 - 6.0-8.4 HB3 LEU 65 - H LEU 93 far 0 92 0 - 6.6-8.8 HB3 LEU 93 - H LEU 393 far 0 100 0 - 7.9-70.6 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 2 out of 13 assignments used, quality = 0.97: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 1.5-4.2 2.1/2718=64, 3300=61, 2.1/3294=58, 3.1/765=53...(23) QG1 VAL 88 + H LEU 93 OK 22 90 35 70 3.6-6.1 2769/421=26, 2262/1173=25, 5.7/1175=20, 2760/4.5=18...(7) HB3 LEU 96 - H LEU 93 far 5 100 5 - 4.0-7.8 QD1 LEU 118 - H LEU 93 far 0 98 0 - 6.0-11.2 QG2 ILE 100 - H LEU 93 far 0 76 0 - 6.1-11.4 QG2 ILE 100 - H LEU 393 far 0 76 0 - 6.1-41.2 QD2 LEU 118 - H LEU 93 far 0 99 0 - 6.5-9.4 QD1 LEU 118 - H LEU 393 far 0 98 0 - 6.6-38.0 QD2 LEU 118 - H LEU 393 far 0 99 0 - 6.9-35.5 HB3 LEU 96 - H LEU 393 far 0 100 0 - 8.5-72.2 QG1 VAL 77 - H LEU 93 far 0 83 0 - 8.7-21.0 QG1 VAL 77 - H LEU 393 far 0 83 0 - 8.7-31.0 QD1 LEU 93 - H LEU 393 far 0 96 0 - 8.8-40.0 Violated in 5 structures by 0.05 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 2 out of 3 assignments used, quality = 0.90: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 1.7-4.0 2.1/2718=61, 3294=55, 2.1/766=52, 881/3.0=50...(21) QD1 LEU 65 + H LEU 93 OK 34 71 53 92 4.3-5.8 3230/3.6=33, 2401/421=26, 1712/1726=24, 2395/4.5=23...(16) QD2 LEU 93 - H LEU 393 far 0 85 0 - 8.4-40.1 Violated in 5 structures by 0.05 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 3.1-5.2 3332/3.0=71, 3357=61, 3318/3294=61, 3265/3285=48...(20) QD1 LEU 96 - H LEU 393 far 0 85 0 - 8.3-41.1 Violated in 6 structures by 0.11 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 8.6-10.5 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 3 assignments used, quality = 0.88: HA ARG 48 + H PHE 50 OK 88 90 100 98 3.3-3.9 3.6/141=76, 1997=57, 6.0/773=34, 3.4/777=32...(8) HA GLU 54 - H PHE 350 far 0 85 0 - 7.1-68.8 QA GLY 128 - H PHE 50 far 0 96 0 - 7.3-32.0 Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.63: HA ARG 46 + H PHE 50 OK 63 83 80 95 4.5-6.8 757/141=73, 2002/773=48, 2003/4.7=47, 7.9/770=22 HA PHE 92 - H PHE 50 far 2 99 3 - 6.1-8.2 Violated in 20 structures by 1.11 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 2.2-2.9 1.8/775=68, 2021=67, 781/140=25, 2014/779=25...(12) HB2 PHE 47 - H PHE 50 poor 19 97 20 - 4.0-6.1 QD ARG 46 - H PHE 50 far 0 98 0 - 5.5-8.8 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 4 assignments used, quality = 1.00: HB2 CYS 49 + H PHE 50 OK 100 100 100 100 3.3-4.3 4.7=82, 760/141=70, 1.8/774=51, 2002/771=36...(11) HB3 PHE 92 - H PHE 50 far 0 65 0 - 7.8-10.0 HD2 ARG 66 - H PHE 50 far 0 97 0 - 8.5-15.1 HB2 PHE 92 - H PHE 50 far 0 73 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 2 out of 3 assignments used, quality = 0.85: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 3.4-4.2 4.7=84, 1.8/773=78, 4.1/141=64, 6.0/770=30...(9) QD ARG 48 + H PHE 50 OK 39 85 53 88 4.8-6.7 4.3/770=46, 5.6/141=41, 2.1/777=38, 7.7/773=18...(6) HB3 HIS 51 - H PHE 50 far 7 93 8 - 5.7-7.3 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 = 0.98: HB3 PHE 50 + H PHE 50 OK 98 99 100 98 2.1-2.9 1.8/772=72, 2017=69, 2011/779=26, 4.6/140=25...(12) HB3 ASP 37 - H PHE 350 far 0 87 0 - 6.5-58.9 HD3 ARG 44 - H PHE 50 far 0 95 0 - 7.2-12.1 HB2 CYS 69 - H PHE 50 far 0 83 0 - 7.6-11.7 Violated in 1 structures by 0.01 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.54: HG2 GLN 91 + H PHE 50 OK 54 100 95 57 3.0-6.0 3214/779=54, 3310/777=5 HG LEU 87 - H PHE 50 far 0 65 0 - 8.0-11.4 QB ARG 66 - H PHE 50 far 0 71 0 - 9.2-12.0 Violated in 6 structures by 0.31 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 4.39 A): 2 out of 5 assignments used, quality = 0.99: QG ARG 48 + H PHE 50 OK 94 100 98 96 4.6-5.7 4.3/141=60, 3.4/770=55, 2.1/774=25, 6.9/773=24...(10) QB ALA 95 + H PHE 50 OK 89 100 90 100 3.4-6.0 278/4.6=59, 1714/772=54, 1711/779=50, 2008/775=43...(15) QB ALA 43 - H PHE 50 far 0 99 0 - 7.8-10.4 HG LEU 45 - H PHE 50 far 0 100 0 - 7.9-10.5 QG ARG 66 - H PHE 50 far 0 68 0 - 9.7-12.3 Violated in 13 structures by 0.19 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 68 + H PHE 50 OK 99 100 100 99 4.2-5.6 2509=83, 279/4.6=66, 2013/772=63, 2009/775=60...(6) Violated in 12 structures by 0.23 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + H PHE 50 OK 99 100 100 99 3.3-5.3 2014/772=57, 2011/775=56, 281/4.6=53, 2035/3.0=51...(8) HG2 ARG 44 - H PHE 50 far 0 100 0 - 8.1-10.8 Violated in 11 structures by 0.22 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 3.5-4.2 3.0/796=86, 4.6=84, 2.5/75=75, 772/140=61...(10) HB2 PHE 47 - H HIS 51 far 0 89 0 - 6.4-9.4 QD ARG 46 - H HIS 51 far 0 100 0 - 7.9-12.0 HD3 PRO 97 - H HIS 51 far 0 83 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.99: HB2 HIS 51 + H HIS 51 OK 99 99 100 99 2.2-3.9 2057=80, 1.8/784=75, 2041/796=38, 4.0/320=35...(11) Violated in 5 structures by 0.03 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.94: HB3 HIS 51 + H HIS 51 OK 94 95 100 99 2.3-3.8 4.0=72, 1.8/782=71, 2038/796=34, 4.0/320=34...(12) HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.5-7.5 Violated in 1 structures by 0.01 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 3.0-4.3 4.6=100 HB3 ASP 37 - H HIS 351 far 0 87 0 - 9.7-58.3 HB2 CYS 69 - H HIS 51 far 0 83 0 - 9.9-14.3 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 5 assignments used, quality = 0.54: HB2 GLN 64 + H HIS 51 OK 54 97 68 82 5.2-8.2 275/75=68, 264/6.4=38, 7.1/2406=11 QG GLU 54 - H HIS 351 far 2 98 3 - 4.5-54.9 QB GLN 107 - H HIS 351 far 0 68 0 - 8.0-44.2 QG GLU 54 - H HIS 51 far 0 98 0 - 9.3-12.6 HG2 PRO 97 - H HIS 51 far 0 97 0 - 9.9-13.9 Violated in 20 structures by 1.62 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H HIS 51 OK 100 100 100 100 3.2-4.5 1718/3.0=90, 278/75=80, 1727/4.6=68, 2051/782=59...(15) QG ARG 48 - H HIS 51 far 0 99 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 3.0=100 HD2 PRO 58 - H TYR 352 far 0 100 0 - 5.4-71.5 HD2 PRO 58 - H TYR 52 far 0 100 0 - 7.7-11.2 HA TYR 52 - H TYR 352 far 0 100 0 - 9.8-77.8 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 = 0.84: HD2 PRO 97 + H TYR 52 OK 84 100 85 99 3.9-6.6 3.0/794=62, 3426/149=59, 5.9/1727=49, ~3382=46...(10) HA GLU 54 - H TYR 352 far 5 92 5 - 4.2-74.5 HD3 PRO 98 - H TYR 352 far 4 85 5 - 4.4-79.6 HD3 PRO 58 - H TYR 352 far 2 100 3 - 5.7-72.0 HA2 GLY 94 - H TYR 52 far 2 63 3 - 6.5-8.7 HA GLU 54 - H TYR 52 far 0 92 0 - 6.7-8.6 HA2 GLY 94 - H TYR 352 far 0 63 0 - 7.2-76.6 HD3 PRO 98 - H TYR 52 far 0 85 0 - 7.2-10.0 HD2 PRO 97 - H TYR 352 far 0 100 0 - 8.2-76.5 HA ARG 48 - H TYR 52 far 0 87 0 - 8.2-10.1 HD3 PRO 58 - H TYR 52 far 0 100 0 - 8.3-12.0 QA GLY 128 - H TYR 52 far 0 78 0 - 8.6-27.0 HD3 PRO 112 - H TYR 52 far 0 97 0 - 9.7-22.4 Violated in 10 structures by 0.76 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 96 100 100 2.7-4.2 3.0/151=70, 2058=69, 1.8/2054=62, 782/4.6=40...(11) Violated in 8 structures by 0.06 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.99: QB TYR 52 + H TYR 52 OK 99 100 100 99 2.1-2.4 3.4=86, 2.1/62=47, 1713/1727=36, ~41=25...(14) QB TYR 52 - H TYR 352 far 0 100 0 - 7.2-57.3 HB2 ASP 120 - H TYR 52 far 0 85 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 95 + H TYR 52 OK 100 100 100 100 1.6-2.8 1727=100, 1718/151=54, 1713/791=53, 246/62=41...(19) QB ALA 95 - H TYR 352 far 0 100 0 - 8.7-46.7 QG ARG 48 - H TYR 52 far 0 99 0 - 9.1-11.7 QG ARG 66 - H TYR 52 far 0 85 0 - 9.1-13.8 Violated in 0 structures by 0.00 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 1 out of 3 assignments used, quality = 0.25: HG LEU 96 + H TYR 52 OK 25 97 28 94 6.0-7.9 ~1749=52, ~2060=49, 6.4/1727=45, 5.8/789=43 HG2 GLN 91 - H TYR 52 far 12 71 18 - 5.1-10.4 QB ARG 66 - H TYR 52 far 0 100 0 - 10.0-13.7 Violated in 20 structures by 2.00 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 1 out of 10 assignments used, quality = 0.62: HB3 PRO 97 + H TYR 52 OK 62 93 70 95 5.1-8.1 3.0/789=74, ~3382=40, 7.6/792=34, ~2061=24...(7) QB GLU 54 - H TYR 52 far 10 100 10 - 6.2-8.9 QB GLU 54 - H TYR 352 far 5 100 5 - 3.6-56.0 HB3 PRO 97 - H TYR 352 far 2 93 3 - 5.3-78.5 QB GLU 99 - H TYR 352 far 2 71 3 - 6.3-57.3 HG LEU 93 - H TYR 352 far 0 73 0 - 8.5-71.5 HB3 GLU 60 - H TYR 352 far 0 90 0 - 8.9-77.6 HB3 GLU 60 - H TYR 52 far 0 90 0 - 9.2-12.4 HG LEU 93 - H TYR 52 far 0 73 0 - 9.3-12.2 QB GLU 99 - H TYR 52 far 0 71 0 - 9.3-12.2 Violated in 17 structures by 1.19 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 58 + H TYR 352 far 0 76 0 - 7.3-70.7 HG3 PRO 58 + H TYR 52 far 0 76 0 - 9.9-12.6 Violated in 20 structures by 6.14 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 3 assignments used, quality = 0.94: HA PHE 50 + H HIS 51 OK 94 100 100 95 2.1-2.3 2029=71, 81/75=31, 3.0/140=29, 3.0/781=26...(10) HA GLN 64 - H HIS 51 far 0 73 0 - 7.7-9.9 HA PRO 98 - H HIS 351 far 0 89 0 - 8.4-75.5 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 = 0.96: QE PHE 50 + H GLU 53 OK 96 100 98 99 2.9-5.3 262/4.0=72, 60/150=67, 2071/2073=51, 2090/801=44...(6) Violated in 7 structures by 0.22 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.8-2.9 3.0=100 HA THR 56 - H GLU 53 far 14 78 18 - 4.5-6.6 HA3 GLY 57 - H GLU 53 far 2 76 3 - 1.6-7.3 HA GLU 60 - H GLU 53 far 0 99 0 - 7.6-9.2 HA GLU 53 - H GLU 353 far 0 100 0 - 7.9-80.2 HA3 GLY 57 - H GLU 353 far 0 76 0 - 9.1-74.7 HA THR 56 - H GLU 353 far 0 78 0 - 9.4-79.2 HA ALA 117 - H GLU 53 far 0 97 0 - 9.4-16.1 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, 5.7/803=18...(8) HD2 PRO 58 - H GLU 53 far 2 96 3 - 4.3-8.2 HD2 PRO 58 - H GLU 353 far 0 96 0 - 8.8-72.1 HA GLN 64 - H GLU 53 far 0 89 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.2-4.0 4.0=100 QB TYR 52 - H GLU 353 far 0 99 0 - 7.4-58.6 HB2 ASP 120 - H GLU 53 far 0 96 0 - 8.1-12.9 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.8-2.9 4.5=72, 2.5/803=69, 2084/2073=53, 96/3.0=44...(18) HB3 GLN 64 - H GLU 53 far 0 90 0 - 6.9-10.1 QG GLU 90 - H GLU 353 far 0 89 0 - 8.4-50.6 QG GLU 53 - H GLU 353 far 0 100 0 - 9.3-59.6 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 6 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 3.1-3.8 3.9=100 HB2 LEU 65 - H GLU 53 far 0 68 0 - 6.8-12.3 HB3 PRO 98 - H GLU 353 far 0 90 0 - 7.9-82.3 HB2 GLU 53 - H GLU 353 far 0 100 0 - 8.4-81.2 QB ARG 123 - H GLU 353 far 0 100 0 - 8.6-54.1 QB ARG 123 - H GLU 53 far 0 100 0 - 8.9-15.1 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 2.1-3.7 3.9=97, 2.5/801=61, 1.8/2097=44, 5.7/2073=28...(13) HB ILE 100 - H GLU 53 far 0 93 0 - 7.1-12.2 HB ILE 100 - H GLU 353 far 0 93 0 - 8.5-76.9 HG2 ARG 123 - H GLU 53 far 0 81 0 - 8.7-19.0 HB3 GLU 53 - H GLU 353 far 0 97 0 - 9.2-81.5 QB ARG 48 - H GLU 353 far 0 87 0 - 9.4-50.6 HG2 ARG 123 - H GLU 353 far 0 81 0 - 9.6-72.2 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 4 assignments used, quality = 0.65: HB2 ASP 120 + H ASP 120 OK 65 68 100 95 2.1-2.9 1.8/1494=65, 1496=52, 4.6/597=26, 1492/625=15...(11) QB TYR 52 - H ASP 120 far 0 99 0 - 7.7-9.9 HB2 ASP 120 - H ASP 420 far 0 68 0 - 8.0-73.1 QB TYR 52 - H ASP 420 far 0 99 0 - 9.8-49.4 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 13 assignments used, quality = 0.99: HB VAL 119 + H ASP 120 OK 99 100 100 99 2.1-3.3 3968=61, 2.1/806=54, 2.1/807=49, 3967/599=45...(12) HG2 PRO 58 + H ASP 120 OK 53 96 83 67 2.1-15.0 1755/806=17, 3890/624=13, 606/807=12, 1486/1494=12...(10) HG2 PRO 58 - H ASP 420 far 5 96 5 - 2.2-71.4 QB GLN 107 - H ASP 420 far 0 68 0 - 5.6-52.1 HG2 PRO 97 - H ASP 420 far 0 97 0 - 6.6-73.6 HG2 PRO 97 - H ASP 120 far 0 97 0 - 6.6-10.5 QB GLN 107 - H ASP 120 far 0 68 0 - 6.9-13.9 HB VAL 119 - H ASP 420 far 0 100 0 - 7.3-71.8 QG GLU 54 - H ASP 120 far 0 98 0 - 7.3-13.2 HG3 GLU 114 - H ASP 420 far 0 100 0 - 7.8-65.5 HG3 GLU 114 - H ASP 120 far 0 100 0 - 8.4-11.8 HB2 LEU 89 - H ASP 120 far 0 99 0 - 8.5-16.3 QG GLU 54 - H ASP 420 far 0 98 0 - 9.2-55.8 Violated in 1 structures by 0.00 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 1.6-3.3 3981=82, 2.1/807=64, 2.1/3968=63, 3979/599=54...(15) QG2 VAL 119 - H ASP 420 far 0 100 0 - 6.8-42.2 Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 3.5-4.0 3970=94, 2.1/806=75, 3969/599=70, 2.1/3968=69...(15) QG1 VAL 119 - H ASP 420 far 2 100 3 - 4.4-42.4 Violated in 4 structures by 0.02 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.99: QB GLU 54 + H ALA 55 OK 99 100 100 99 2.7-3.7 4.0=82, 2.1/809=71, 2115/3.0=43, ~2113=24...(12) QB GLU 54 - H ALA 355 far 2 100 3 - 4.4-62.1 HB3 PRO 97 - H ALA 55 far 2 81 3 - 5.2-9.6 HB3 PRO 97 - H ALA 355 far 0 81 0 - 6.9-82.7 HB3 GLU 60 - H ALA 55 far 0 98 0 - 7.7-9.7 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 2.2-4.1 2.1/808=66, 4.3=61, 2188/3.6=50, ~2115=26...(13) HG2 PRO 97 - H ALA 55 far 2 100 3 - 4.9-11.1 QG GLU 54 - H ALA 355 far 2 92 3 - 4.7-63.4 HG2 PRO 58 - H ALA 55 far 0 87 0 - 6.3-10.7 HG2 PRO 97 - H ALA 355 far 0 100 0 - 7.9-82.7 HB VAL 119 - H ALA 55 far 0 98 0 - 8.4-16.3 QG GLU 125 - H ALA 55 far 0 71 0 - 9.1-23.4 Violated in 7 structures by 0.10 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.73: HB3 GLU 53 + H ALA 55 OK 73 73 100 100 2.3-4.4 ~1709=58, ~1710=47, ~2077=47, 3.0/3905=44...(12) HB3 GLU 53 - H ALA 355 far 2 73 3 - 4.2-81.5 HG2 ARG 123 - H ALA 55 far 0 99 0 - 7.0-19.7 HG2 GLN 91 - H ALA 355 far 0 76 0 - 7.3-71.7 HB ILE 100 - H ALA 55 far 0 100 0 - 7.6-14.0 HG2 ARG 103 - H ALA 55 far 0 87 0 - 9.2-21.2 HG2 ARG 123 - H ALA 355 far 0 99 0 - 9.6-76.7 Violated in 1 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.0-2.3 2.9=100 QB ALA 55 - H ALA 355 far 0 100 0 - 5.2-53.7 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 3 assignments used, quality = 0.83: QG2 THR 56 + H ALA 55 OK 83 83 100 100 4.1-4.8 2114/3.0=67, 4.0/153=60, 6.3=37, 2081/810=35...(17) QG2 THR 56 - H ALA 355 far 0 83 0 - 7.1-49.3 HG3 GLN 91 - H ALA 355 far 0 73 0 - 7.5-72.2 Violated in 10 structures by 0.06 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.6-4.2 2186=96, 3.6/153=75, 2111/3.0=67, 2113/1707=65...(13) HD3 PRO 58 - H THR 56 far 2 81 3 - 3.2-7.1 HA ARG 48 - H THR 356 far 0 100 0 - 6.5-69.8 HD2 PRO 97 - H THR 56 far 0 87 0 - 6.5-9.7 HD2 PRO 97 - H THR 356 far 0 87 0 - 7.7-79.7 HD3 PRO 98 - H THR 356 far 0 100 0 - 8.4-84.1 HA GLU 54 - H THR 356 far 0 100 0 - 8.5-79.5 HD3 PRO 98 - H THR 56 far 0 100 0 - 8.7-14.0 Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 1.7-3.5 2.5/815=64, 2077/1707=62, 2091=58, 2078/818=54...(14) QG GLU 53 - H THR 356 far 0 100 0 - 6.4-59.7 QG GLU 90 - H THR 356 far 0 89 0 - 6.8-53.0 HB3 GLN 64 - H THR 56 far 0 90 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.94: HB2 GLU 53 + H THR 56 OK 94 95 100 100 1.9-4.2 2.5/814=71, 2096=67, 1.8/816=64, 1709/1707=51...(15) HB3 GLU 60 - H THR 56 far 7 87 8 - 5.2-7.3 QB ARG 123 - H THR 56 far 0 95 0 - 6.8-18.3 QB ARG 123 - H THR 356 far 0 95 0 - 7.8-55.8 HB2 GLU 53 - H THR 356 far 0 95 0 - 7.8-81.5 Violated in 1 structures by 0.01 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 2.3-4.6 1.8/815=90, 2.5/814=83, 2094=83, 2081/818=66...(14) HB3 GLU 53 - H THR 356 far 2 100 3 - 6.3-81.6 QB ARG 48 - H THR 356 far 2 100 3 - 5.7-50.8 HB ILE 100 - H THR 56 far 0 65 0 - 8.0-14.5 Violated in 0 structures by 0.00 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.2-3.1 1707=99, 2.9/153=50, 2106/3.0=42, 2077/814=38...(13) QB ALA 55 - H THR 356 far 0 99 0 - 6.0-52.5 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 4 assignments used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 2.3-3.0 4.0=84, 111/3.0=70, 2.1/2119=60, 2114/3.6=40...(16) HG3 GLN 91 - H THR 356 far 0 97 0 - 8.3-70.9 QG2 THR 56 - H THR 356 far 0 99 0 - 8.7-48.5 HB3 LEU 62 - H THR 56 far 0 71 0 - 9.7-12.6 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 = 0.99: HB THR 56 + H GLY 57 OK 91 97 100 93 3.3-4.2 110/3.6=45, 2.1/827=41, 4.3=35, 2119/4.6=22...(13) HA ALA 55 + H GLY 57 OK 76 100 95 80 3.4-4.6 2.1/826=43, 2114/827=23, 2124=20, 2117/2185=16...(8) HA THR 56 + H GLY 57 OK 59 65 100 89 3.2-3.5 3.6=61, 3.2/827=33, 4.6/826=22, 110/4.3=21...(12) HA ALA 55 - H GLY 357 far 0 100 0 - 8.8-80.7 Violated in 17 structures by 0.05 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 5 assignments used, quality = 0.97: HA3 GLY 57 + H GLY 57 OK 97 97 100 100 2.3-2.9 2.9=100 HA GLU 53 - H GLY 57 far 2 93 3 - 4.0-6.0 HA GLU 53 - H GLY 357 far 0 93 0 - 6.4-79.4 HA GLU 60 - H GLY 57 far 0 100 0 - 6.5-7.7 HA ALA 117 - H GLY 57 far 0 78 0 - 8.0-18.2 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 8 assignments used, quality = 1.00: HA GLU 54 + H GLY 57 OK 99 100 100 99 2.9-3.9 2185=49, 3.3/825=41, 2113/826=39, 2111/3.6=37...(16) HD3 PRO 58 + H GLY 57 OK 85 93 100 91 2.3-4.8 4.8=54, ~2147=40, 859/398=26, 2160/400=24...(10) HD2 PRO 97 - H GLY 57 far 0 97 0 - 6.4-9.2 HA ARG 48 - H GLY 357 far 0 100 0 - 6.7-67.9 HD2 PRO 97 - H GLY 357 far 0 97 0 - 6.8-77.6 HD3 PRO 98 - H GLY 357 far 0 99 0 - 7.4-82.1 HA GLU 54 - H GLY 357 far 0 100 0 - 9.1-79.5 HD3 PRO 98 - H GLY 57 far 0 99 0 - 9.1-14.1 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 8 assignments used, quality = 0.96: QB GLU 54 + H GLY 57 OK 86 87 100 99 4.5-5.2 2.1/825=63, 2.5/2185=55, 5.1/826=42, 4.8/2124=30...(12) HB2 GLU 53 + H GLY 57 OK 63 68 95 97 4.0-6.2 2102/4.3=38, 815/4.6=38, 2.5/823=37, 2582/827=33...(12) HB3 GLU 60 + H GLY 57 OK 34 100 35 97 4.4-6.5 2233/827=57, 3.0/824=54, 862/398=47, 1.8/823=39...(10) QB ARG 123 - H GLY 57 far 3 68 5 - 5.8-17.2 QB GLU 54 - H GLY 357 far 2 87 3 - 5.8-60.7 QB ARG 123 - H GLY 357 far 0 68 0 - 6.4-55.7 HB2 GLU 53 - H GLY 357 far 0 68 0 - 8.9-79.5 HB2 ARG 103 - H GLY 57 far 0 100 0 - 9.3-18.9 Violated in 2 structures by 0.01 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 2 out of 5 assignments used, quality = 0.97: QG GLU 53 + H GLY 57 OK 87 98 90 99 2.3-5.3 1710/826=58, 2078/827=51, 814/4.6=36, 2087/400=29...(13) HB2 GLU 60 + H GLY 57 OK 79 87 98 93 3.9-5.6 3.0/824=50, 2236/827=46, 4.0/398=38, 2107/3.6=21...(9) QG GLU 90 - H GLY 357 far 2 100 3 - 5.3-51.5 QG GLU 53 - H GLY 357 far 0 98 0 - 7.1-57.9 HB3 GLN 64 - H GLY 57 far 0 100 0 - 9.6-11.4 Violated in 6 structures by 0.09 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 1 out of 5 assignments used, quality = 0.71: HG3 GLU 60 + H GLY 57 OK 71 99 73 99 4.2-6.5 2229/827=67, 2105/4.3=56, 2108/3.6=53, 2239/398=50...(10) QG GLU 99 - H GLY 57 far 0 76 0 - 6.9-14.2 QG GLU 99 - H GLY 357 far 0 76 0 - 7.5-59.9 HG2 GLN 101 - H GLY 57 far 0 95 0 - 9.9-14.7 HG2 GLN 101 - H GLY 357 far 0 95 0 - 9.9-78.5 Violated in 20 structures by 1.20 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 1 out of 9 assignments used, quality = 0.77: QG GLU 54 + H GLY 57 OK 77 78 100 98 4.1-5.5 3.3/2185=59, 5.7/826=45, 2.1/822=40, 2190/400=38...(12) HG2 PRO 97 - H GLY 57 far 15 100 15 - 5.2-11.5 HG2 PRO 58 - H GLY 57 far 2 71 3 - 4.6-6.9 HB VAL 119 - H GLY 57 far 0 90 0 - 6.5-14.8 QG GLU 54 - H GLY 357 far 0 78 0 - 6.8-62.0 QG GLU 125 - H GLY 57 far 0 87 0 - 7.5-22.4 HG2 PRO 97 - H GLY 357 far 0 100 0 - 8.0-80.1 HB VAL 119 - H GLY 357 far 0 90 0 - 8.2-74.5 HB2 GLN 64 - H GLY 57 far 0 100 0 - 9.2-11.3 Violated in 18 structures by 0.35 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 55 + H GLY 57 OK 97 99 100 98 3.7-4.7 2106/3.6=44, 817/4.6=40, 2.1/2124=38, 2113/2185=29...(15) QB ALA 55 - H GLY 357 far 0 99 0 - 7.6-51.1 Violated in 20 structures by 0.64 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 2.0-3.0 4.2=84, 111/3.6=63, 1773/4.6=40, 2229/824=37...(20) HG3 GLN 91 - H GLY 357 far 0 97 0 - 7.5-69.3 HB3 LEU 62 - H GLY 57 far 0 71 0 - 8.4-11.2 QG2 THR 56 - H GLY 357 far 0 99 0 - 9.2-46.7 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 5 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.1-3.7 3.5=100 HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 5.4-22.9 QB GLU 90 - HE22 GLN 359 far 0 96 0 - 6.4-45.2 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 7.7-65.6 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 8.6-12.7 Violated in 10 structures by 0.13 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.83: HG2 GLN 59 + HE21 GLN 59 OK 83 85 100 98 2.1-3.9 3.5=92, 835/163=30, 2206/850=28, 2.5/848=24...(8) HG2 GLU 113 - HE21 GLN 59 far 2 87 3 - 4.5-24.1 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 6.5-64.6 QB GLU 90 - HE21 GLN 359 far 0 96 0 - 7.8-43.7 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 7.9-12.9 Violated in 11 structures by 0.08 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 2 out of 6 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.7-2.9 3.0=100 HA3 GLY 57 + H GLU 60 OK 52 76 98 70 3.4-3.9 2.9/398=24, 3.7/859=23, 5.7/865=15, 831/4.6=11...(9) HA THR 56 - H GLU 60 far 2 78 3 - 3.2-6.5 HA ALA 117 - H GLU 60 far 0 97 0 - 6.7-19.8 HA ALA 117 - H GLU 360 far 0 97 0 - 7.8-65.0 HA GLU 53 - H GLU 60 far 0 100 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 2 out of 6 assignments used, quality = 1.00: HA GLU 60 + H GLN 59 OK 97 100 100 97 5.0-5.5 3.6/162=51, 5.6/837=37, 6.3=28, ~2212=27...(16) HA3 GLY 57 + H GLN 59 OK 87 89 100 98 3.6-4.5 1.8/170=64, 2147/832=56, 3.7/834=52, 5.6/836=34...(11) HA ALA 117 - H GLN 59 far 14 90 15 - 4.1-18.6 HA ALA 117 - H GLN 359 far 2 90 3 - 5.3-66.0 HA THR 56 - H GLN 59 far 2 63 3 - 3.4-8.3 HA GLU 53 - H GLN 59 far 0 99 0 - 8.8-11.2 Violated in 5 structures by 0.01 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 99 100 100 100 3.1-4.0 2.3/836=75, 1.8/834=66, 2181=43, 2.3/2166=40...(12) HA GLU 114 - H GLN 59 far 0 98 0 - 5.7-22.4 HA TYR 52 - H GLN 59 far 0 100 0 - 7.4-9.5 HA ALA 63 - H GLN 59 far 0 100 0 - 7.5-9.0 HA GLU 114 - H GLN 359 far 0 98 0 - 8.9-65.4 HA GLU 85 - H GLN 359 far 0 76 0 - 9.7-63.3 Violated in 19 structures by 0.11 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 11 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.7-2.8 2.9=100 HA PRO 112 - H GLN 59 far 0 83 0 - 6.7-17.9 QA GLY 127 - H GLN 59 far 0 99 0 - 6.9-24.6 HA ALA 115 - H GLN 59 far 0 76 0 - 7.1-17.7 HA LEU 89 - H GLN 359 far 0 73 0 - 7.2-65.6 HA PRO 112 - H GLN 359 far 0 83 0 - 7.6-66.2 QA GLY 121 - H GLN 59 far 0 89 0 - 7.7-18.1 QA GLY 121 - H GLN 359 far 0 89 0 - 7.7-48.0 HA GLN 91 - H GLN 359 far 0 97 0 - 7.8-65.6 HA ALA 115 - H GLN 359 far 0 76 0 - 8.1-69.8 HA LEU 89 - H GLN 59 far 0 73 0 - 9.7-12.9 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 10 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.7-3.0 2.3/836=83, 1.8/832=82, 2164=52, 2.3/2166=46...(16) HA GLU 113 - H GLN 59 far 7 87 8 - 4.9-22.3 HA2 GLY 94 - H GLN 359 far 0 63 0 - 5.8-70.2 HA GLU 113 - H GLN 359 far 0 87 0 - 6.0-66.7 HA GLU 54 - H GLN 59 far 0 92 0 - 7.3-9.0 HD2 PRO 97 - H GLN 59 far 0 100 0 - 7.7-11.7 HD3 PRO 98 - H GLN 359 far 0 85 0 - 8.5-78.6 HD3 PRO 112 - H GLN 59 far 0 97 0 - 8.7-19.1 HD2 PRO 97 - H GLN 359 far 0 100 0 - 9.2-73.8 HA VAL 104 - H GLN 59 far 0 85 0 - 9.5-18.1 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 = 0.87: HG2 GLN 59 + H GLN 59 OK 87 87 100 100 1.7-3.8 2.5/837=70, 1.8/2219=50, 2204/2.9=45, 4.6=41...(21) QB GLU 90 - H GLN 359 far 2 95 3 - 4.7-46.0 HG2 GLU 113 - H GLN 59 far 0 85 0 - 5.4-23.3 HG2 GLU 113 - H GLN 359 far 0 85 0 - 7.6-66.2 HG3 GLN 64 - H GLN 59 far 0 100 0 - 8.0-9.4 Violated in 6 structures by 0.13 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.57: HG2 PRO 58 + H GLN 59 OK 57 60 100 96 1.7-3.6 2.3/832=54, 2.3/834=48, 1.8/2166=34, 5.0=31...(12) HG3 GLU 113 - H GLN 59 far 0 99 0 - 7.1-23.7 HG3 GLU 113 - H GLN 359 far 0 99 0 - 9.2-65.3 Violated in 11 structures by 0.07 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 13 assignments used, quality = 0.93: QB GLN 59 + H GLN 59 OK 93 95 100 99 2.1-2.9 3.3=72, 2.5/835=45, 2.5/2219=31, 2212/4.6=21...(21) HB2 GLU 60 - H GLN 59 far 2 100 3 - 4.4-6.0 QG GLU 90 - H GLN 359 far 2 89 3 - 3.2-46.9 HB2 PRO 112 - H GLN 59 far 0 71 0 - 7.0-19.5 QB GLU 114 - H GLN 59 far 0 98 0 - 7.2-19.1 HB2 PRO 112 - H GLN 359 far 0 71 0 - 7.5-65.0 HG3 PRO 97 - H GLN 59 far 0 76 0 - 8.3-13.2 HB2 LEU 118 - H GLN 359 far 0 100 0 - 8.9-68.1 QB GLU 85 - H GLN 359 far 0 100 0 - 9.2-46.6 HG2 PRO 109 - H GLN 59 far 0 89 0 - 9.2-16.8 QB GLU 114 - H GLN 359 far 0 98 0 - 9.5-48.6 HG3 PRO 98 - H GLN 359 far 0 81 0 - 9.6-80.5 HB2 LEU 118 - H GLN 59 far 0 100 0 - 9.8-20.6 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 7 assignments used, quality = 0.97: HB2 LEU 62 + H GLN 59 OK 97 100 98 100 4.1-5.7 3.0/839=66, 883/161=63, 2198/2.9=60, 3.1/842=59...(16) HG LEU 89 - H GLN 359 far 2 78 3 - 4.9-67.8 HG3 ARG 123 - H GLN 59 far 0 100 0 - 6.9-14.6 HG3 ARG 103 - H GLN 59 far 0 97 0 - 7.1-18.6 HG3 ARG 123 - H GLN 359 far 0 100 0 - 7.5-73.9 HG3 PRO 109 - H GLN 59 far 0 100 0 - 8.4-17.4 QD LYS 80 - H GLN 59 far 0 96 0 - 9.5-23.1 Violated in 7 structures by 0.27 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.82: HG LEU 62 + H GLN 59 OK 82 99 83 100 4.6-7.3 2.1/842=69, 3.0/838=67, 884/161=63, ~2196=54...(17) QB ALA 115 - H GLN 59 far 12 99 13 - 5.1-13.7 QB ALA 115 - H GLN 359 far 2 99 3 - 6.2-40.3 Violated in 16 structures by 0.87 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.89: QB ALA 116 + H GLN 59 OK 89 99 90 100 2.3-16.2 2138/4.1=52, 2132/4.1=48, 1625/3.6=48, 1622/4.6=48...(18) QB ALA 116 - H GLN 359 far 10 99 10 - 2.4-40.8 Violated in 2 structures by 0.98 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A): 1 out of 4 assignments used, quality = 0.84: QG2 VAL 119 + H GLN 59 OK 84 99 85 100 4.1-13.1 2140/4.1=69, 2131/4.1=69, 2156/834=68, 2145/832=66...(11) QG2 VAL 119 - H GLN 359 far 10 99 10 - 4.7-42.5 QD2 LEU 87 - H GLN 359 far 0 73 0 - 8.6-32.5 HG LEU 65 - H GLN 59 far 0 100 0 - 8.8-11.7 Violated in 10 structures by 1.23 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H GLN 59 OK 98 98 100 100 3.3-5.1 2196/2.9=88, 2.1/839=84, 1619/840=84, 3.1/838=73...(23) Violated in 2 structures by 0.03 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 2 out of 7 assignments used, quality = 0.67: HD3 PRO 58 + HE21 GLN 59 OK 47 65 73 98 2.1-6.9 866/1.7=48, 1.8/846=43, 3.0/848=37, 5.6/163=33...(14) HA GLU 113 + HE21 GLN 59 OK 38 97 43 92 2.5-23.4 3842/850=67, 3837/852=44, 1696/849=28, 3836/853=23...(7) HA GLU 113 - HE21 GLN 359 far 10 97 10 - 4.3-66.1 HA2 GLY 94 - HE21 GLN 359 far 0 100 0 - 6.7-67.7 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 7.5-10.4 HD3 PRO 112 - HE21 GLN 59 far 0 87 0 - 7.9-19.1 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 8.9-18.4 Violated in 9 structures by 0.29 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 2 out of 8 assignments used, quality = 0.98: HA GLN 59 + HE21 GLN 59 OK 95 97 98 100 3.1-5.6 1316/3.5=66, 129/3.5=64, 867/1.7=61, 2.9/163=57...(19) HA ALA 116 + HE21 GLN 59 OK 64 81 80 100 2.5-20.1 2.1/850=86, ~856=59, 5.0/849=39, ~1622=38...(18) HA ALA 116 - HE21 GLN 359 far 8 81 10 - 4.1-69.9 QA GLY 127 - HE21 GLN 59 far 2 78 3 - 5.7-24.5 HA ALA 115 - HE21 GLN 59 far 0 98 0 - 6.0-18.5 HA ALA 115 - HE21 GLN 359 far 0 98 0 - 6.7-69.6 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 7.4-63.3 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 8.5-14.4 Violated in 5 structures by 0.06 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 2 out of 7 assignments used, quality = 0.77: HA ALA 117 + HE21 GLN 59 OK 61 78 78 100 2.4-20.8 2.1/849=88, 1624/850=72, ~855=63, 868/1.7=56...(7) HA3 GLY 57 + HE21 GLN 59 OK 43 97 50 89 3.0-8.9 3.7/846=41, 3.7/843=37, 6.5/163=35, 5.9/848=23...(7) HA GLU 60 - HE21 GLN 59 far 12 100 13 - 3.2-8.9 HA ALA 117 - HE21 GLN 359 far 8 78 10 - 2.4-67.0 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 6.6-22.0 HA LEU 118 - HE21 GLN 359 far 0 65 0 - 6.7-68.1 HA LEU 86 - HE21 GLN 359 far 0 60 0 - 9.7-60.1 Violated in 2 structures by 0.33 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 2 out of 8 assignments used, quality = 0.81: HD2 PRO 58 + HE21 GLN 59 OK 72 100 73 100 3.2-7.9 832/163=64, ~2162=62, ~866=53, 1.8/843=51...(13) HA GLU 114 + HE21 GLN 59 OK 30 98 35 88 4.0-23.1 3882/851=53, 7.3/850=32, 2062/849=31, 5.4/843=22...(6) HA GLU 114 - HE21 GLN 359 far 10 98 10 - 5.0-66.3 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 6.7-11.1 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 8.7-13.8 HA GLN 64 - HE21 GLN 59 far 0 73 0 - 9.0-14.1 HA GLU 85 - HE21 GLN 359 far 0 76 0 - 9.5-61.5 HA GLU 85 - HE21 GLN 59 far 0 76 0 - 9.9-17.3 Violated in 10 structures by 0.33 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + HE21 GLN 59 far 0 83 0 - 7.4-11.7 Violated in 20 structures by 4.79 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 2 out of 11 assignments used, quality = 0.87: HB3 PRO 58 + HE21 GLN 59 OK 65 99 68 98 2.4-7.2 2138/850=52, 4.1/163=37, ~2162=29, 3.0/846=28...(16) QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 1.8-4.4 4.0=96, 2.5/829=75, 3.3/163=43, ~867=36...(20) HB2 GLU 125 - HE21 GLN 59 far 0 76 0 - 5.4-24.6 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 5.9-20.5 HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 7.1-64.1 HG2 PRO 109 - HE21 GLN 59 far 0 73 0 - 8.2-17.0 HG3 PRO 97 - HE21 GLN 59 far 0 87 0 - 8.6-16.6 HG2 PRO 109 - HE21 GLN 359 far 0 73 0 - 8.9-68.7 QG PRO 126 - HE21 GLN 59 far 0 93 0 - 9.0-25.1 HB2 GLN 101 - HE21 GLN 359 far 0 71 0 - 9.0-71.7 HG3 GLN 101 - HE21 GLN 359 far 0 60 0 - 9.7-71.8 Violated in 6 structures by 0.06 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.68: QB ALA 117 + HE21 GLN 59 OK 68 95 78 92 2.5-19.0 4.7/850=51, ~868=47, 2.1/845=35, 5.6/851=32...(7) QB ALA 117 - HE21 GLN 359 far 9 95 10 - 1.8-38.1 QB ALA 63 - HE21 GLN 59 far 5 93 5 - 3.9-8.5 QG ARG 108 - HE21 GLN 59 far 0 99 0 - 8.7-18.6 HB2 LEU 96 - HE21 GLN 59 far 0 98 0 - 9.6-14.5 Violated in 13 structures by 2.34 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.89: QB ALA 116 + HE21 GLN 59 OK 89 99 90 100 1.8-17.8 856/1.7=71, 1658=68, 1622/3.5=51, 2206/3.5=43...(21) QB ALA 116 - HE21 GLN 359 far 10 99 10 - 1.9-40.6 QG2 THR 56 - HE21 GLN 59 far 5 63 8 - 4.8-9.7 Violated in 9 structures by 1.26 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 9 assignments used, quality = 0.00: QD2 LEU 118 - HE21 GLN 59 poor 18 95 25 76 4.5-17.8 5.6/849=45, 7.5/850=28, 6.8/845=18, 3882/846=14...(6) QD2 LEU 118 - HE21 GLN 359 far 7 95 8 - 4.7-40.4 QG2 ILE 100 - HE21 GLN 59 far 5 100 5 - 5.4-12.7 QD1 ILE 100 - HE21 GLN 59 far 4 78 5 - 5.5-15.7 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 6.8-10.9 HB3 LEU 96 - HE21 GLN 59 far 0 87 0 - 9.1-14.8 QG2 ILE 100 - HE21 GLN 359 far 0 100 0 - 9.1-44.8 QD1 ILE 100 - HE21 GLN 359 far 0 78 0 - 9.4-46.0 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 9.8-34.9 Violated in 18 structures by 1.19 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.84: QD1 LEU 62 + HE21 GLN 59 OK 84 90 93 100 2.9-6.7 1619/850=83, 857/1.7=74, 2.1/853=72, 2207/3.5=64...(13) Violated in 8 structures by 0.39 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.22: QD2 LEU 62 + HE21 GLN 59 OK 22 99 23 100 5.1-9.1 1618/850=83, 2.1/852=82, ~857=65, ~2207=47...(12) QD2 LEU 62 - HE21 GLN 359 far 0 99 0 - 9.9-37.1 Violated in 20 structures by 2.07 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 15 assignments used, quality = 0.98: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 3.2-4.2 4.0=100 HB3 PRO 58 + HE22 GLN 59 OK 74 81 93 99 2.0-6.0 2138/856=51, 3.0/866=46, 4.1/164=46, 4.9/867=40...(16) HB2 GLU 60 - HE22 GLN 59 far 7 57 13 - 4.0-9.0 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 6.6-18.3 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 6.6-70.0 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 6.7-19.3 QB GLU 85 - HE22 GLN 359 far 0 65 0 - 7.4-43.9 QB GLU 114 - HE22 GLN 359 far 0 87 0 - 7.4-50.2 HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 7.5-65.3 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 7.6-15.8 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 7.8-20.3 QG PRO 126 - HE22 GLN 59 far 0 63 0 - 8.6-25.7 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 8.7-15.5 QB GLU 67 - HE22 GLN 59 far 0 68 0 - 9.1-14.7 HG2 PRO 109 - HE22 GLN 359 far 0 97 0 - 9.1-70.4 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 4 assignments used, quality = 0.48: QB ALA 117 + HE22 GLN 59 OK 48 63 80 95 2.2-19.3 2.1/868=70, 4.7/856=55, ~845=29, 5.2/965=18...(10) QB ALA 117 - HE22 GLN 359 far 6 63 10 - 2.3-38.8 HB3 LEU 118 - HE22 GLN 359 far 0 63 0 - 7.0-71.5 HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 7.2-18.9 Violated in 14 structures by 2.16 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.84: QB ALA 116 + HE22 GLN 59 OK 84 99 85 100 1.7-16.6 850/1.7=77, 1622/3.5=53, 2206/3.5=45, 1656=41...(22) QB ALA 116 - HE22 GLN 359 far 10 99 10 - 1.9-41.5 QG2 THR 56 - HE22 GLN 59 far 3 63 5 - 5.2-8.6 Violated in 7 structures by 1.31 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 62 + HE22 GLN 59 OK 97 100 98 100 3.3-5.8 1619/856=79, 852/1.7=67, 2196/867=57, ~853=52...(14) QD1 LEU 62 - HE22 GLN 359 far 0 100 0 - 9.6-39.7 Violated in 15 structures by 0.69 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 8 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 0 95 0 - 7.8-19.5 HA GLN 91 - H GLU 360 far 0 100 0 - 7.8-67.9 HA PHE 92 - H GLU 60 far 0 68 0 - 8.2-10.7 QA GLY 127 - H GLU 60 far 0 100 0 - 8.8-26.8 HA PRO 112 - H GLU 360 far 0 95 0 - 8.8-68.5 QA GLY 121 - H GLU 60 far 0 97 0 - 9.7-19.6 QA GLY 121 - H GLU 360 far 0 97 0 - 9.9-46.8 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 6 assignments used, quality = 0.97: HD3 PRO 58 + H GLU 60 OK 97 99 100 98 3.8-4.5 834/4.6=60, 4.8/398=47, 6.9/2212=35, 2162/6.8=30...(11) HA GLU 113 - H GLU 60 far 4 71 5 - 6.2-23.8 HA GLU 113 - H GLU 360 far 0 71 0 - 7.4-65.6 HA GLU 54 - H GLU 60 far 0 99 0 - 7.5-9.0 HD2 PRO 97 - H GLU 60 far 0 100 0 - 8.6-12.8 HD3 PRO 98 - H GLU 360 far 0 96 0 - 9.2-81.0 Violated in 0 structures by 0.00 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 2 out of 5 assignments used, quality = 0.90: HG2 GLU 60 + H GLU 60 OK 73 73 100 100 3.3-4.6 3.0/862=61, 1.8/2239=57, 2245=49, 135/3.0=40...(19) HG3 GLU 60 + H GLU 60 OK 62 63 100 100 1.9-4.5 3.0/862=61, 1.8/2245=58, 2239=41, 3.0/2250=34...(18) HB2 PRO 58 - H GLU 60 far 5 97 5 - 4.5-6.0 HB2 PRO 98 - H GLU 360 far 0 89 0 - 8.4-82.2 HG2 GLU 85 - H GLU 360 far 0 99 0 - 9.9-65.5 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 9 assignments used, quality = 1.00: HB2 GLU 60 + H GLU 60 OK 96 98 100 98 2.1-3.1 1.8/862=62, 2250=43, 138/2245=32, 3.0/2239=30...(18) QB GLN 59 + H GLU 60 OK 93 99 100 94 2.2-2.7 2212=58, 2.5/2220=28, 837/4.6=24, 2.5/2224=22...(15) QG GLU 90 - H GLU 360 far 2 76 3 - 2.5-48.5 HB2 PRO 112 - H GLU 60 far 0 85 0 - 7.3-20.9 HB2 PRO 112 - H GLU 360 far 0 85 0 - 8.0-67.3 HB3 GLN 64 - H GLU 60 far 0 73 0 - 8.2-9.2 QB GLU 67 - H GLU 60 far 0 100 0 - 8.6-11.1 HG3 PRO 97 - H GLU 60 far 0 89 0 - 8.7-14.1 QB GLU 114 - H GLU 60 far 0 100 0 - 9.1-20.9 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A): 1 out of 10 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=38, 3.0/2245=35, 3.0/2239=34...(21) HB2 GLU 53 - H GLU 60 far 0 83 0 - 7.3-10.8 QB ARG 123 - H GLU 60 far 0 83 0 - 8.2-16.3 QB ARG 123 - H GLU 360 far 0 83 0 - 8.6-52.4 HB2 GLU 113 - H GLU 60 far 0 76 0 - 8.7-25.3 QB GLU 54 - H GLU 60 far 0 73 0 - 8.9-9.9 HB2 GLU 113 - H GLU 360 far 0 76 0 - 9.6-64.2 QB GLU 54 - H GLU 360 far 0 73 0 - 9.8-57.4 HB2 ARG 103 - H GLU 60 far 0 100 0 - 9.8-18.8 HG LEU 93 - H GLU 360 far 0 100 0 - 9.9-72.4 Violated in 1 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 4.3-5.0 2225/3.0=84, 2234/862=61, ~389=38, 5.8/175=34...(7) HG12 ILE 100 - H GLU 60 far 0 81 0 - 9.1-16.6 HB2 LEU 96 - H GLU 60 far 0 96 0 - 9.1-13.9 Violated in 17 structures by 0.31 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 0 100 0 - 6.4-8.9 QB ALA 115 + H GLU 60 far 0 63 0 - 7.1-15.2 QB ALA 115 + H GLU 360 far 0 63 0 - 8.0-41.9 Violated in 20 structures by 2.96 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 56 + H GLU 60 OK 100 100 100 100 3.5-4.4 1776=99, 2233/862=68, 894/172=61, 2236/4.0=59...(12) Violated in 0 structures by 0.00 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 2 out of 10 assignments used, quality = 0.94: HD3 PRO 58 + HE22 GLN 59 OK 92 95 98 99 2.3-6.0 2162=58, 834/164=44, 843/1.7=40, ~846=37...(14) HA GLU 113 + HE22 GLN 59 OK 25 100 28 92 3.7-22.1 3842/856=73, 3837/857=53, 843/1.7=33, 3824/965=12 HA GLU 113 - HE22 GLN 359 far 10 100 10 - 5.4-67.3 HA2 GLY 94 - HE22 GLN 359 far 2 93 3 - 5.4-69.5 HD3 PRO 112 - HE22 GLN 59 far 0 100 0 - 6.7-18.1 HA3 GLY 110 - HE22 GLN 59 far 0 89 0 - 7.0-19.5 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 7.1-11.2 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 7.5-10.1 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 8.1-17.2 HD2 PRO 97 - HE22 GLN 59 far 0 90 0 - 8.9-13.6 Violated in 7 structures by 0.07 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 3.0-5.0 2203/3.5=76, 2204/3.5=74, 2.9/164=61, 2197/856=51...(19) QA GLY 127 - HE22 GLN 59 far 2 99 3 - 4.8-24.8 QA GLY 121 - HE22 GLN 359 far 2 89 3 - 5.2-49.5 QA GLY 121 - HE22 GLN 59 far 2 89 3 - 6.0-19.6 HA PRO 112 - HE22 GLN 59 far 2 83 3 - 5.6-17.5 HA LEU 89 - HE22 GLN 359 far 2 73 3 - 5.9-64.9 HA ALA 115 - HE22 GLN 59 far 0 76 0 - 6.4-17.2 HA ALA 115 - HE22 GLN 359 far 0 76 0 - 7.1-70.8 HA PRO 112 - HE22 GLN 359 far 0 83 0 - 7.6-66.5 HA GLN 91 - HE22 GLN 359 far 0 97 0 - 9.1-64.8 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 9.5-12.9 Violated in 10 structures by 0.21 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.77: HA ALA 117 + HE22 GLN 59 OK 77 100 78 99 1.9-21.5 2.1/855=80, 1624/856=67, ~849=63, 845/1.7=30...(9) HA GLU 60 - HE22 GLN 59 far 11 90 13 - 3.0-8.8 HA ALA 117 - HE22 GLN 359 far 10 100 10 - 2.4-67.9 HA THR 56 - HE22 GLN 59 far 5 93 5 - 5.3-11.8 Violated in 7 structures by 2.40 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 92 + H ALA 61 OK 94 95 100 100 3.2-6.0 158/2.9=72, 110/872=58, 109/871=57, 187/177=46...(14) QD PHE 50 - H ALA 61 far 7 96 8 - 5.2-7.4 HD2 HIS 51 - H ALA 61 far 0 100 0 - 8.5-12.5 Violated in 5 structures by 0.09 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 71 100 92 3.9-5.6 1770/894=51, 925/4.2=42, 923/5.2=37, ~185=26...(7) QD TYR 52 + H ALA 61 OK 60 60 100 100 3.3-5.4 1665/2.9=90, 2.2/871=78, ~233=62, ~1664=58...(7) Violated in 2 structures by 0.01 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + H ALA 61 OK 100 100 100 100 3.3-5.0 233/2.9=94, 46/872=66, ~244=60, 236/894=59...(8) Violated in 3 structures by 0.03 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 3.3-4.6 1605/2.9=79, 3.6/162=57, 875/177=54, 46/871=53...(12) Violated in 1 structures by 0.03 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.7-2.9 3.0=100 HB THR 56 - H ALA 61 far 2 85 3 - 3.0-6.1 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 + H LEU 62 far 2 99 3 - 5.2-8.5 HA THR 56 + H LEU 62 far 0 60 0 - 6.9-9.0 HB2 SER 111 + H LEU 62 far 0 65 0 - 8.5-25.4 HA2 GLY 110 + H LEU 62 far 0 100 0 - 9.6-23.7 Violated in 20 structures by 3.26 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.92: HA PRO 58 + H LEU 62 OK 92 95 98 100 3.1-4.8 1605/882=85, 872/177=72, 3.6/161=58, 5.4/877=51...(11) Violated in 3 structures by 0.12 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 1 out of 6 assignments used, quality = 1.00: HA ALA 63 + H LEU 62 OK 100 100 100 100 4.9-5.3 2.9/176=81, 2320=52, 2.1/1697=41, 6.1/883=32...(17) HA TYR 52 - H LEU 62 far 5 100 5 - 5.1-7.7 HD2 PRO 58 - H LEU 62 far 0 96 0 - 6.3-7.4 HA GLN 64 - H LEU 62 far 0 89 0 - 6.6-7.0 HA GLU 114 - H LEU 62 far 0 90 0 - 8.8-22.8 HA GLU 85 - H LEU 62 far 0 57 0 - 9.0-13.2 Violated in 20 structures by 0.87 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.96: HA GLN 59 + H LEU 62 OK 96 97 100 100 3.2-3.8 2215=45, 3.6/175=41, 2196/889=38, 2.9/161=36...(18) HA PRO 112 - H LEU 62 far 2 95 3 - 4.8-21.8 HA PHE 92 - H LEU 62 far 0 68 0 - 5.5-7.0 HA PRO 112 - H LEU 362 far 0 95 0 - 5.7-67.1 HB3 SER 111 - H LEU 62 far 0 65 0 - 7.8-25.6 HA GLN 91 - H LEU 62 far 0 100 0 - 9.7-11.5 Violated in 4 structures by 0.03 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 9 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.8-2.9 3.0=100 HA GLU 113 - H LEU 62 far 0 100 0 - 5.2-23.0 HD3 PRO 58 - H LEU 62 far 0 83 0 - 6.1-7.0 HA GLU 113 - H LEU 362 far 0 100 0 - 6.5-62.8 HA ARG 66 - H LEU 62 far 0 100 0 - 6.7-9.3 HD3 PRO 112 - H LEU 62 far 0 97 0 - 7.9-23.4 HA2 GLY 94 - H LEU 362 far 0 99 0 - 8.3-71.7 HD2 PRO 97 - H LEU 62 far 0 76 0 - 8.3-12.3 HD3 PRO 112 - H LEU 362 far 0 97 0 - 8.5-64.8 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.35 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 64 + H LEU 62 OK 100 100 100 100 4.0-4.8 1.8/880=96, 2329/3.6=75, 895/176=74, 2326/5.8=52...(16) HB3 ASP 120 - H LEU 62 far 0 100 0 - 7.4-14.9 HB3 ASP 120 - H LEU 362 far 0 100 0 - 8.9-63.7 Violated in 0 structures by 0.00 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 1 out of 6 assignments used, quality = 0.67: HG3 GLN 64 + H LEU 62 OK 67 71 98 97 4.1-5.2 1.8/879=55, 2349/3.6=46, 2351=31, 6.8/876=26...(16) HG3 GLN 59 - H LEU 62 poor 20 99 20 - 4.1-7.1 HG2 GLU 113 - H LEU 62 far 10 99 10 - 5.0-26.1 HG2 GLU 113 - H LEU 362 far 0 99 0 - 6.7-62.3 QB GLU 90 - H LEU 362 far 0 93 0 - 7.4-46.8 QG GLN 107 - H LEU 62 far 0 85 0 - 9.0-23.1 Violated in 10 structures by 0.31 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 3 out of 12 assignments used, quality = 1.00: QB GLN 59 + H LEU 62 OK 99 99 100 100 4.3-5.0 2.5/877=73, 2214=51, 2212/175=50, 837/161=45...(14) HB2 GLU 60 + H LEU 62 OK 94 98 98 98 4.6-5.3 4.2/177=56, 4.0/175=46, 5.7/882=32, 3.0/2247=28...(16) HB2 PRO 112 + H LEU 62 OK 23 85 30 91 4.7-23.4 2266/888=50, 3792/889=41, 3794/886=32, 3793/887=22...(11) HB2 PRO 112 - H LEU 362 far 6 85 8 - 5.2-65.9 QG GLU 90 - H LEU 362 far 0 76 0 - 6.2-47.0 HB3 GLN 64 - H LEU 62 far 0 73 0 - 6.6-7.1 QB GLU 67 - H LEU 62 far 0 100 0 - 7.0-9.0 HG3 PRO 98 - H LEU 362 far 0 92 0 - 8.1-78.4 HG3 PRO 97 - H LEU 62 far 0 89 0 - 9.3-14.2 QB GLU 85 - H LEU 62 far 0 99 0 - 9.4-13.6 QB GLU 114 - H LEU 62 far 0 100 0 - 9.7-22.3 QB GLU 114 - H LEU 362 far 0 100 0 - 10.0-45.2 Violated in 18 structures by 0.19 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 99 2.5-2.9 3.6=66, 2.9/177=49, 1671/175=26, 1595/888=25...(26) HB3 PRO 112 - H LEU 62 far 0 97 0 - 5.0-22.2 HB3 PRO 112 - H LEU 362 far 0 97 0 - 5.5-67.4 HG LEU 96 - H LEU 62 far 0 76 0 - 7.1-11.3 HB3 GLU 113 - H LEU 62 far 0 81 0 - 7.2-24.6 HB3 GLU 113 - H LEU 362 far 0 81 0 - 8.6-60.5 HB3 PRO 109 - H LEU 62 far 0 97 0 - 9.7-22.1 Violated in 0 structures by 0.00 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 62 + H LEU 62 OK 99 99 100 100 2.1-2.6 1.8/885=66, 3.8=56, 3.0/884=50, 899/176=43...(18) QB LEU 84 - H LEU 62 far 0 100 0 - 7.9-11.2 QD LYS 80 - H LEU 62 far 0 87 0 - 8.1-20.7 HG LEU 89 - H LEU 62 far 0 63 0 - 8.6-13.9 HG LEU 89 - H LEU 362 far 0 63 0 - 9.8-67.4 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 = 0.97: HG LEU 62 + H LEU 62 OK 97 100 98 100 1.8-4.5 2300=50, 2.1/888=49, 3.0/883=49, 3.0/885=48...(20) QB ALA 115 - H LEU 62 far 0 95 0 - 5.2-16.7 QB ALA 115 - H LEU 362 far 0 95 0 - 5.8-39.6 HB3 LEU 93 - H LEU 362 far 0 76 0 - 9.5-71.3 Violated in 12 structures by 0.67 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 2.4-3.6 1.8/883=73, 3.8=62, 3.0/884=54, 901/176=43...(17) HB3 LEU 65 - H LEU 62 far 2 85 3 - 4.6-8.0 HB3 LEU 89 - H LEU 62 far 0 100 0 - 9.5-13.2 Violated in 15 structures by 0.20 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 1 out of 10 assignments used, quality = 0.94: QG1 VAL 88 + H LEU 62 OK 94 98 98 98 4.5-6.1 2262/888=67, 2288/884=65, 2270/889=58, 2760/186=37...(8) QD1 LEU 93 - H LEU 62 far 0 85 0 - 6.7-11.1 QG2 ILE 100 - H LEU 62 far 0 90 0 - 6.7-13.9 HB3 LEU 96 - H LEU 62 far 0 100 0 - 7.3-12.9 QD2 LEU 118 - H LEU 62 far 0 100 0 - 8.4-16.8 QD1 LEU 118 - H LEU 62 far 0 90 0 - 8.5-17.3 QD1 LEU 93 - H LEU 362 far 0 85 0 - 8.6-40.8 QG2 ILE 100 - H LEU 362 far 0 90 0 - 8.7-42.2 QD2 LEU 118 - H LEU 362 far 0 100 0 - 9.2-36.5 QD1 LEU 118 - H LEU 362 far 0 90 0 - 9.2-39.0 Violated in 18 structures by 0.69 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 2.9-5.0 1598/882=71, 2361/888=64, 2395/186=56, 2280/884=49...(26) QD2 LEU 89 - H LEU 62 far 2 63 3 - 6.1-11.2 QD1 LEU 87 - H LEU 62 far 0 68 0 - 8.0-11.7 QD1 LEU 84 - H LEU 62 far 0 68 0 - 9.1-13.0 QD2 LEU 89 - H LEU 362 far 0 63 0 - 9.9-38.7 Violated in 3 structures by 0.06 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 2.3-4.2 2.1/884=82, 2.1/889=66, 3.1/883=64, 3.1/885=62...(30) Violated in 10 structures by 0.11 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 2.1-4.2 2.1/884=85, 2.1/888=72, 2304=70, 3.1/883=67...(25) Violated in 4 structures by 0.07 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 3 out of 5 assignments used, quality = 0.95: HG2 GLU 60 + H ALA 61 OK 73 73 100 99 3.1-4.9 3.0/2252=48, 5.2=46, 3.0/2249=45, 135/3.6=45...(12) HG3 GLU 60 + H ALA 61 OK 62 63 100 99 2.3-3.9 1765/894=50, 3.0/2252=48, 5.2=46, 3.0/2249=45...(12) HB2 PRO 58 + H ALA 61 OK 56 97 60 97 5.1-6.3 2.3/872=62, 4.1/162=44, ~1605=38, 156/869=32...(9) HB2 PRO 98 - H ALA 361 far 0 89 0 - 6.8-81.0 HG2 GLU 67 - H ALA 61 far 0 99 0 - 9.8-12.0 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 9 assignments used, quality = 1.00: HB2 GLU 60 + H ALA 61 OK 99 100 100 99 2.3-3.2 4.2=56, 1.8/2252=48, 4.0/172=42, 2465/894=37...(16) QB GLN 59 + H ALA 61 OK 83 95 93 95 4.3-5.0 2212/172=46, 837/162=40, 2214/177=28, 2213=26...(15) QG GLU 90 - H ALA 361 far 2 89 3 - 4.5-47.8 HB3 GLN 64 - H ALA 61 far 0 87 0 - 6.4-7.4 HB2 PRO 112 - H ALA 61 far 0 71 0 - 7.2-21.8 HB2 PRO 112 - H ALA 361 far 0 71 0 - 7.7-67.7 HG3 PRO 97 - H ALA 61 far 0 76 0 - 7.8-12.7 QB GLU 67 - H ALA 61 far 0 100 0 - 8.2-10.2 HG3 PRO 98 - H ALA 361 far 0 81 0 - 8.5-80.2 Violated in 1 structures by 0.02 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.0-2.2 2.9=100 HG LEU 96 - H ALA 61 far 0 76 0 - 7.0-10.8 HB3 PRO 112 - H ALA 61 far 0 97 0 - 7.4-20.6 HB3 PRO 112 - H ALA 361 far 0 97 0 - 8.0-68.9 HB3 GLU 113 - H ALA 61 far 0 81 0 - 8.9-25.0 HB3 GLU 113 - H ALA 361 far 0 81 0 - 10.0-62.6 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 + H ALA 61 far 0 63 0 - 6.4-15.7 QB ALA 115 + H ALA 361 far 0 63 0 - 7.3-41.0 QB ALA 55 + H ALA 61 far 0 100 0 - 7.3-8.5 QB ALA 55 + H ALA 361 far 0 100 0 - 9.7-48.4 Violated in 20 structures by 3.17 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.94: QG2 THR 56 + H ALA 61 OK 94 95 100 99 2.1-3.4 1768/2.9=60, 2233/4.2=43, 2465/4.2=43, 1776/172=42...(14) HB3 LEU 62 - H ALA 61 poor 20 87 23 - 4.6-6.3 HG3 GLN 91 - H ALA 61 far 0 89 0 - 8.1-12.3 Violated in 0 structures by 0.00 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 64 + H ALA 63 OK 100 100 100 100 2.9-4.6 907/180=86, 2326/2.9=80, 879/176=57, 2340/202=51...(13) HB3 ASP 120 - H ALA 63 far 0 100 0 - 8.8-16.5 HG2 GLN 71 - H ALA 63 far 0 89 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 113 + H ALA 63 far 16 92 18 - 5.0-27.9 HG3 GLN 59 + H ALA 63 far 10 100 10 - 3.5-7.6 HG2 GLU 113 + H ALA 363 far 0 92 0 - 6.8-60.7 QB GLU 90 + H ALA 363 far 0 81 0 - 8.4-47.9 Violated in 18 structures by 1.71 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 2 out of 9 assignments used, quality = 0.90: QB GLN 59 + H ALA 63 OK 82 99 95 87 4.4-5.0 2214/176=42, 2.5/2216=42, 5.6/389=34, 2213/178=31 HB2 GLU 60 + H ALA 63 OK 45 98 48 97 5.2-5.8 3.0/389=71, 4.2/178=54, ~2234=43, ~2225=31...(9) HB2 PRO 112 - H ALA 63 poor 16 85 25 74 3.7-25.4 2266/904=42, 3792/905=36, 3793/906=19, 3801/3.6=9 QB GLU 67 - H ALA 63 far 10 100 10 - 5.3-7.1 HB3 GLN 64 - H ALA 63 far 6 73 8 - 5.4-6.2 HB2 PRO 112 - H ALA 363 far 4 85 5 - 4.8-64.3 QG GLU 90 - H ALA 363 far 0 76 0 - 7.2-47.8 QB GLU 85 - H ALA 63 far 0 99 0 - 9.0-14.1 QB GLU 114 - H ALA 63 far 0 100 0 - 9.9-23.9 Violated in 20 structures by 0.53 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 5 assignments used, quality = 0.98: HB2 LEU 62 + H ALA 63 OK 98 99 100 99 2.4-3.8 1.8/901=68, 1878=57, 883/176=55, 3.1/905=37...(11) QD LYS 80 - H ALA 63 far 0 87 0 - 6.9-19.9 QB LEU 84 - H ALA 63 far 0 100 0 - 7.4-11.1 HG2 ARG 70 - H ALA 63 far 0 92 0 - 8.3-13.5 HG LEU 89 - H ALA 63 far 0 63 0 - 8.6-14.0 Violated in 2 structures by 0.03 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 3 assignments used, quality = 0.92: QB ALA 63 + H ALA 63 OK 92 95 100 97 2.1-2.3 2.9=80, 911/180=34, 2225/389=29, 1697/176=15...(14) QG ARG 66 - H ALA 63 poor 11 60 48 38 3.8-6.5 ~2422=10, ~2421=10, 6.6/202=7, 6.7/906=6...(7) HB2 LEU 96 - H ALA 63 far 0 87 0 - 9.1-14.4 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 62 + H ALA 63 OK 97 98 100 99 2.8-4.2 1.8/899=76, 885/176=56, 2296=46, 3.1/905=40...(11) HB3 LEU 65 - H ALA 63 far 2 68 3 - 4.9-7.6 Violated in 12 structures by 0.18 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 2 assignments used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 4.1-4.8 3.1/899=78, 4.8=77, 3.1/901=76, 2.1/905=74...(18) QD1 LEU 73 - H ALA 63 far 0 97 0 - 9.7-13.8 Violated in 11 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 2.8-4.9 3.1/899=78, 4.8=77, 3.1/901=76, 2.1/904=74...(16) Violated in 8 structures by 0.12 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.89: QD1 LEU 65 + H ALA 63 OK 89 90 100 99 3.7-5.8 2361/904=59, 4.9/202=49, 1598/6.0=42, 6.9/180=35...(13) QD2 LEU 89 - H ALA 63 far 3 100 3 - 6.3-11.3 QD1 LEU 84 - H ALA 63 far 0 100 0 - 8.1-13.0 QD1 LEU 87 - H ALA 63 far 0 100 0 - 8.2-11.6 Violated in 5 structures by 0.13 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.5-2.5 1.8/908=70, 3.0/909=58, 2339=53, 159/2.9=52...(23) HG2 GLN 71 - H GLN 64 far 0 89 0 - 9.0-10.9 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 1.4-3.3 1.8/907=74, 2334/909=63, 1339/2.9=57, 2351=51...(24) HG3 GLN 59 - H GLN 64 far 0 63 0 - 5.4-10.2 HG2 GLU 113 - H GLN 64 far 0 96 0 - 7.0-27.3 HG2 GLN 59 - H GLN 64 far 0 71 0 - 7.0-10.0 HG2 GLU 113 - H GLN 364 far 0 96 0 - 9.2-60.5 QB GLU 90 - H GLN 364 far 0 99 0 - 9.5-49.8 HG3 GLN 71 - H GLN 64 far 0 63 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 1 out of 2 assignments used, quality = 0.99: HB2 GLN 64 + H GLN 64 OK 99 100 100 100 2.7-3.5 2343=68, 1.8/910=50, 2334/908=48, 3.0/907=46...(24) HG2 PRO 58 - H GLN 64 far 0 71 0 - 9.3-11.4 Violated in 5 structures by 0.04 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.23 A): 2 out of 8 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 2.9-3.6 1.8/909=71, 4.0=53, 2335/908=48, 3.0/907=47...(25) QB GLU 67 + H GLN 64 OK 38 92 53 79 4.0-5.7 2466/2.9=22, 2347=19, ~2454=17, ~2453=17...(14) HB2 GLU 60 - H GLN 64 far 0 97 0 - 5.5-6.8 HB2 LEU 68 - H GLN 64 far 0 68 0 - 6.2-9.6 QB GLN 59 - H GLN 64 far 0 65 0 - 6.4-7.2 QG GLU 53 - H GLN 64 far 0 90 0 - 7.2-9.2 QG GLU 90 - H GLN 364 far 0 100 0 - 8.7-49.8 QB GLN 71 - H GLN 64 far 0 100 0 - 9.3-11.7 Violated in 17 structures by 0.15 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 63 + H GLN 64 OK 97 99 100 98 2.3-3.1 3.6=65, 2.9/180=48, 2326/907=29, 2.1/393=26...(24) HG3 ARG 70 - H GLN 64 far 0 63 0 - 8.2-13.3 Violated in 1 structures by 0.01 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.97: HG2 GLN 64 + HE21 GLN 64 OK 97 100 100 97 2.1-3.4 3.5=89, 159/396=29, 2326/917=23, 3.0/915=21...(9) Violated in 1 structures by 0.00 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.1-3.5 3.5=100 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 7.2-10.9 QB GLU 90 - HE21 GLN 364 far 0 100 0 - 7.8-51.2 HG2 GLU 113 - HE21 GLN 64 far 0 99 0 - 9.6-27.9 Violated in 0 structures by 0.00 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.93: HG3 GLU 60 + HE21 GLN 64 OK 93 93 100 99 1.8-2.9 923/1.7=66, 1.8/2242=61, 2238=60, 3.0/916=44...(12) HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 7.5-9.6 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.05 A): 2 out of 7 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.7-4.2 2335/3.5=72, 3.0/912=72, 4.6=67, 3.0/396=49...(10) HB2 GLU 60 + HE21 GLN 64 OK 96 97 100 100 2.8-5.3 1.8/916=70, 3.0/914=67, 138/2242=61, ~925=48...(11) QG GLU 53 - HE21 GLN 64 far 9 90 10 - 5.3-6.8 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.0-8.2 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 6.6-8.0 QG GLU 90 - HE21 GLN 364 far 0 100 0 - 7.6-50.9 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 8.0-12.5 Violated in 0 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 60 + HE21 GLN 64 OK 100 100 100 100 4.0-4.9 3.0/914=73, 3.0/2242=65, 2233/919=47, 925/1.7=46...(12) QB GLU 54 - HE21 GLN 364 far 0 97 0 - 9.5-54.2 Violated in 18 structures by 0.36 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 3.4-5.0 926/1.7=78, 2326/912=66, 4.9/396=47, 2234/916=45...(10) HB2 LEU 96 - HE21 GLN 64 far 0 100 0 - 9.8-15.7 Violated in 1 structures by 0.02 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + HE21 GLN 64 far 0 99 0 - 7.6-9.2 QB ALA 55 + HE21 GLN 364 far 0 99 0 - 9.4-46.4 Violated in 20 structures by 3.57 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 56 + HE21 GLN 64 OK 100 100 100 100 3.2-4.4 1770/1.7=81, 1772=76, 1765/914=67, 2231/2242=58...(11) HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 8.4-14.8 Violated in 2 structures by 0.02 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 68 + HE21 GLN 64 far 13 73 18 - 5.6-8.0 QD2 LEU 87 + HE21 GLN 64 far 0 73 0 - 9.5-15.0 QD2 LEU 87 + HE21 GLN 364 far 0 73 0 - 9.6-37.4 Violated in 20 structures by 2.05 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 2.8-4.0 3.5=100 Violated in 5 structures by 0.06 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 2.2-4.1 3.5=100 QB GLU 90 - HE22 GLN 364 far 0 100 0 - 7.6-52.3 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 8.0-11.4 HG2 GLU 113 - HE22 GLN 64 far 0 99 0 - 9.7-27.9 Violated in 8 structures by 0.07 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.78: HG3 GLU 60 + HE22 GLN 64 OK 78 81 98 99 1.9-3.0 914/1.7=79, ~2242=48, 3.0/925=47, 2237=44...(12) HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 7.9-10.3 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.35 A): 3 out of 7 assignments used, quality = 1.00: HB3 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.7-4.4 4.6=83, 2335/3.5=80, 3.0/394=52, ~912=52...(9) HB2 GLU 60 + HE22 GLN 64 OK 96 97 100 100 3.4-5.4 1.8/925=75, 3.0/923=71, ~916=58, ~914=50...(12) QG GLU 53 + HE22 GLN 64 OK 47 90 88 59 4.3-6.4 2078/1770=45, 2103/184=22, 2107/184=3 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 6.5-8.9 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.6-8.3 QG GLU 90 - HE22 GLN 364 far 0 100 0 - 7.9-52.1 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.76: HB3 GLU 60 + HE22 GLN 64 OK 76 76 100 100 3.2-5.6 3.0/923=73, ~914=52, 916/1.7=52, ~2242=47...(12) HG LEU 68 - HE22 GLN 64 far 0 96 0 - 7.5-12.1 QB GLU 54 - HE22 GLN 364 far 0 97 0 - 9.3-54.2 QB GLU 54 - HE22 GLN 64 far 0 97 0 - 9.8-11.1 Violated in 17 structures by 0.76 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 63 + HE22 GLN 64 OK 100 100 100 100 3.7-5.5 917/1.7=81, 2326/3.5=65, 4.9/394=45, 911/388=44...(10) Violated in 19 structures by 0.52 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + HE22 GLN 64 far 2 95 3 - 6.3-8.4 QB ALA 55 + HE22 GLN 364 far 0 95 0 - 8.6-46.4 Violated in 20 structures by 2.74 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 56 + HE22 GLN 64 OK 100 100 100 100 2.8-4.0 1770=99, 1772/1.7=94, 1765/923=64, 2.1/184=60...(13) HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + HE22 GLN 64 poor 18 89 20 - 5.7-8.4 Violated in 20 structures by 2.19 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.1-3.6 2384=65, 1.8/933=64, 3.1/936=46, 3.1/937=44...(20) QB ARG 70 - H LEU 65 far 0 68 0 - 6.1-9.6 QB ARG 46 - H LEU 65 far 0 63 0 - 7.2-10.5 HB2 GLU 53 - H LEU 65 far 0 81 0 - 9.5-13.3 Violated in 5 structures by 0.03 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.97: HB2 GLN 64 + H LEU 65 OK 97 97 100 99 2.3-4.0 2344=67, 1.8/2348=49, 2334/2352=46, 909/201=42...(16) HB VAL 88 - H LEU 65 poor 11 57 20 - 4.4-8.4 HB2 LEU 89 - H LEU 65 far 0 65 0 - 9.1-12.9 Violated in 5 structures by 0.08 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 3.62 A): 2 out of 9 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 2.5-4.3 1.8/931=73, 2348=67, 2335/2352=47, 3.0/939=42...(20) QB GLU 67 + H LEU 65 OK 59 78 88 87 3.8-5.3 2348=33, 2.5/2478=29, 2466/3.6=19, 910/201=12...(15) HB2 LEU 68 - H LEU 65 poor 17 85 20 - 4.4-8.1 HB2 GLU 60 - H LEU 65 far 0 87 0 - 6.2-9.2 QG GLU 53 - H LEU 65 far 0 98 0 - 7.3-10.3 QB GLN 71 - H LEU 65 far 0 100 0 - 8.1-10.7 QB GLU 85 - H LEU 65 far 0 81 0 - 8.9-13.1 QG GLU 90 - H LEU 365 far 0 100 0 - 9.1-49.4 QG GLU 90 - H LEU 65 far 0 100 0 - 9.9-12.9 Violated in 14 structures by 0.13 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 2.3-3.6 1.8/930=81, 2382=80, 3.1/936=53, 3.1/937=51...(22) HB3 LEU 89 - H LEU 65 far 0 87 0 - 9.5-12.6 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 4.3-5.1 2.9/202=54, 911/201=54, 1698=46, 2326/2340=38...(23) HG3 ARG 70 - H LEU 65 far 0 81 0 - 7.0-12.5 HB2 LEU 96 - H LEU 65 far 0 100 0 - 9.5-13.8 Violated in 20 structures by 0.55 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 1.4-4.0 2.1/936=59, 2.1/937=56, 3.0/930=55, 2393=52...(19) QD2 LEU 68 + H LEU 65 OK 42 99 48 90 3.0-6.8 2505/930=28, ~2485=27, ~2378=27, 166/3.0=23...(15) QD2 LEU 87 - H LEU 65 far 2 73 3 - 4.8-10.0 QG2 VAL 119 - H LEU 65 far 0 99 0 - 8.4-12.6 QD2 LEU 87 - H LEU 365 far 0 73 0 - 9.4-35.6 Violated in 10 structures by 0.16 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 1.7-3.9 2400=80, 2.1/937=67, 3.1/930=62, 3.1/933=57...(27) QD1 LEU 87 - H LEU 65 far 0 85 0 - 5.6-9.4 QD2 LEU 89 - H LEU 65 far 0 81 0 - 6.6-11.2 QD1 LEU 84 - H LEU 65 far 0 85 0 - 7.3-11.9 Violated in 5 structures by 0.03 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 1.4-4.3 2408=80, 2.1/936=74, 793/3.0=68, 3.1/930=65...(23) HG2 ARG 44 - H LEU 65 far 0 97 0 - 9.9-14.9 Violated in 7 structures by 0.17 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 3.8-5.2 2315=94, 2374/937=73, 2361/936=70, 2366/930=59...(21) QD1 LEU 73 - H LEU 65 far 0 100 0 - 7.7-11.6 HB3 ARG 44 - H LEU 65 far 0 90 0 - 9.3-14.3 Violated in 4 structures by 0.02 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 2.0-3.9 2340=82, 1.8/2352=82, 3.0/931=77, 159/3.6=63...(17) HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.0-9.8 HA ARG 44 - H LEU 65 far 0 76 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 1.8-4.9 2.5/942=75, 3.3/941=74, 1.8/2439=58, 2441=46...(16) HB3 PHE 92 - H ARG 66 far 6 83 8 - 5.3-7.0 HE2 LYS 80 - H ARG 66 far 0 97 0 - 8.8-17.7 Violated in 12 structures by 0.23 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 4 assignments used, quality = 0.96: QB ARG 66 + H ARG 66 OK 96 98 100 98 2.0-2.8 3.3=72, 2.1/942=45, 952/210=35, 3147/945=28...(12) QB ALA 61 - H ARG 66 far 2 76 3 - 4.3-7.3 HB2 LYS 80 - H ARG 66 far 0 100 0 - 9.0-18.1 HB3 PRO 109 - H ARG 66 far 0 90 0 - 9.4-24.0 Violated in 0 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.98: QG ARG 66 + H ARG 66 OK 98 99 100 100 1.8-4.0 2.1/941=83, 4.3=58, 2.5/940=52, 4.2/210=41...(17) QB ALA 95 - H ARG 66 far 0 60 0 - 6.8-9.3 QB ALA 43 - H ARG 66 far 0 68 0 - 7.7-11.4 QG ARG 74 - H ARG 66 far 0 100 0 - 8.0-14.7 Violated in 4 structures by 0.05 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 65 + H ARG 66 OK 100 100 100 100 2.0-4.3 4.6=59, 3.1/946=52, 2364/945=46, 3.1/947=44...(23) HB3 LEU 89 - H ARG 66 far 0 87 0 - 8.1-11.2 HB3 LEU 86 - H ARG 66 far 0 95 0 - 9.7-13.0 Violated in 5 structures by 0.06 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.95: QG2 VAL 88 + H ARG 66 OK 95 100 95 100 1.9-5.1 3162=80, 2.1/945=69, 2429/3.0=66, 2425/941=59...(15) QG1 VAL 119 - H ARG 66 far 0 87 0 - 7.7-13.8 Violated in 6 structures by 0.23 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.98: QG1 VAL 88 + H ARG 66 OK 98 98 100 100 2.2-4.3 2767=83, 2.1/944=71, 3147/941=65, 2430/3.0=53...(20) QD2 LEU 86 - H ARG 66 far 0 68 0 - 7.2-10.7 QD1 LEU 93 - H ARG 66 far 0 85 0 - 8.1-12.2 QG1 VAL 77 - H ARG 66 far 0 95 0 - 9.8-17.4 Violated in 3 structures by 0.09 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 100 100 100 100 1.8-4.0 3.1/943=64, 2.1/947=61, 5.0=58, 936/4.5=46...(22) QD1 LEU 87 - H ARG 66 poor 17 85 20 - 4.2-8.0 QD1 LEU 84 - H ARG 66 far 11 85 13 - 5.2-9.7 QD2 LEU 89 - H ARG 66 far 0 81 0 - 5.8-10.3 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 2.1-4.7 2.1/946=85, 5.0=81, 793/3.6=77, 3.1/943=76...(26) HG2 ARG 44 - H ARG 66 far 0 100 0 - 9.5-14.1 Violated in 2 structures by 0.01 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.93: QD2 LEU 62 + H ARG 66 OK 93 93 100 100 3.1-4.8 2262/945=65, 2374/947=57, 2361/946=55, 2315/4.5=52...(21) QD1 LEU 73 - H ARG 66 far 17 98 18 - 5.7-9.9 HB3 ARG 44 - H ARG 66 far 0 76 0 - 8.4-13.3 Violated in 1 structures by 0.00 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 1.4-5.5 3.3/952=83, 1.8/2434=60, 2436=57, 2.5/953=50...(16) HA CYS 69 - H GLU 67 poor 19 97 20 - 5.8-7.3 HE2 LYS 80 - H GLU 67 far 0 71 0 - 9.0-18.0 HB2 PHE 92 - H GLU 67 far 0 100 0 - 9.5-11.3 Violated in 12 structures by 0.25 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 2.1-4.1 2.5/951=78, 2472=74, 1.8/2468=62, 190/3.0=37...(15) HG3 GLU 60 - H GLU 67 far 0 81 0 - 7.5-10.3 HG2 GLU 85 - H GLU 67 far 0 92 0 - 9.9-15.2 Violated in 13 structures by 0.21 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 11 assignments used, quality = 0.98: QB GLU 67 + H GLU 67 OK 98 100 100 98 2.0-2.5 2479=76, 2.5/950=39, 2.5/2468=31, 4.0/217=27...(19) HB3 GLN 64 - H GLU 67 far 0 87 0 - 5.0-6.2 HB2 PRO 112 - H GLU 67 far 0 71 0 - 5.1-27.4 QB GLN 71 - H GLU 67 far 0 87 0 - 5.2-8.2 HB2 PRO 112 - H GLU 367 far 0 71 0 - 6.3-59.8 HG3 MET 83 - H GLU 67 far 0 65 0 - 8.0-13.1 QB GLU 85 - H GLU 67 far 0 100 0 - 8.2-13.3 HG3 PRO 40 - H GLU 367 far 0 96 0 - 8.6-57.3 QB GLN 59 - H GLU 67 far 0 95 0 - 8.9-10.5 HB2 GLU 60 - H GLU 67 far 0 100 0 - 9.5-11.3 QG GLU 90 - H GLU 367 far 0 89 0 - 9.8-47.8 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.97: QB ARG 66 + H GLU 67 OK 97 98 100 99 2.4-3.8 4.0=57, 941/210=51, 3.3/949=29, 2.1/953=29...(24) QB ALA 61 - H GLU 67 far 0 76 0 - 6.5-8.6 HB2 LYS 80 - H GLU 67 far 0 100 0 - 7.7-18.4 Violated in 13 structures by 0.17 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.97: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.9-3.3 4.2=92, 2.1/952=88, 942/210=61, 2.5/949=54...(22) QB ALA 63 + H GLU 67 OK 58 65 100 88 3.8-5.5 2.1/214=38, 4.9/214=22, 2462/951=20, 7.7/954=15...(16) QG ARG 74 - H GLU 67 far 0 97 0 - 7.8-13.3 Violated in 1 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 65 + H GLU 67 OK 98 98 100 100 4.3-5.7 943/210=75, 5.8/952=49, 2381=44, 1.8/2383=39...(20) Violated in 13 structures by 0.35 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 5.44 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 68 + H GLU 67 OK 92 92 100 100 2.2-5.8 2534/217=64, 2457/950=50, 2463/951=47, 2451/2468=45...(22) HG LEU 65 + H GLU 67 OK 64 99 65 98 4.4-6.8 3.0/954=58, 5.6/210=44, 2.1/957=32, 6.9/952=28...(14) QD2 LEU 87 - H GLU 67 poor 18 89 20 - 4.3-9.6 Violated in 4 structures by 0.06 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.20 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + H GLU 67 OK 100 100 100 100 4.0-6.0 946/210=79, 3.1/954=72, 5.8/952=55, 2.1/956=36...(22) QD1 LEU 84 + H GLU 67 OK 62 85 75 97 5.0-11.3 3027/210=58, ~3008=56, 2570/2601=37, 2567/2602=33...(10) QD1 LEU 87 + H GLU 67 OK 26 85 40 77 4.9-8.6 2431/3.6=23, 2427/952=18, 6.6/3164=16, 6.6/2762=16...(12) QD2 LEU 89 - H GLU 67 far 0 81 0 - 8.0-12.1 Violated in 2 structures by 0.01 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.95: H CYS 69 + H LEU 68 OK 95 100 100 95 2.1-3.1 4.7=39, 2515/971=34, 3.0/967=28, 5.2/970=25...(14) H GLY 39 - H LEU 368 far 0 93 0 - 6.5-62.1 H GLU 60 - H ALA 116 far 0 62 0 - 7.1-20.6 H GLN 105 - H ALA 116 far 0 61 0 - 7.3-11.9 H GLU 60 - H ALA 416 far 0 62 0 - 7.9-68.4 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 13 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.3-3.6 3.6=100 HA ALA 117 + H ALA 116 OK 40 42 95 99 5.0-5.4 2.9/533=75, 2.1/1693=74, 1624/2.9=56, ~1294=30...(11) HA2 GLY 39 - H LEU 368 far 2 100 3 - 5.3-61.5 HA LEU 118 - H ALA 116 far 0 48 0 - 6.1-7.4 HA LEU 118 - H ALA 416 far 0 48 0 - 8.6-65.3 HA3 GLY 57 - H ALA 116 far 0 70 0 - 8.6-17.4 HA ALA 117 - H ALA 416 far 0 42 0 - 9.0-64.6 HA GLU 60 - H ALA 116 far 0 69 0 - 9.1-23.4 HA2 GLY 39 - H LEU 68 far 0 100 0 - 9.2-18.0 HA GLU 60 - H ALA 416 far 0 69 0 - 9.2-66.1 HA GLU 60 - H LEU 68 far 0 99 0 - 9.2-11.2 HA3 GLY 57 - H ALA 416 far 0 70 0 - 9.3-72.0 HA GLU 76 - H ALA 116 far 0 49 0 - 9.4-35.3 Violated in 0 structures by 0.00 A. Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 2 out of 15 assignments used, quality = 0.99: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.7-2.9 3.0=100 HA GLU 114 + H ALA 116 OK 69 69 100 100 3.4-4.7 3874=96, 3.6/565=53, 2.5/3860=33, 5.0/1691=31...(14) HA ALA 63 - H LEU 68 far 0 78 0 - 5.9-7.4 HA3 GLY 39 - H LEU 368 far 0 89 0 - 6.1-63.1 HD2 PRO 58 - H ALA 116 far 0 65 0 - 6.9-15.5 HA ALA 63 - H ALA 116 far 0 49 0 - 7.3-24.5 HD2 PRO 58 - H ALA 416 far 0 65 0 - 7.7-70.3 HA GLU 85 - H ALA 116 far 0 70 0 - 8.4-20.7 HA LEU 96 - H ALA 116 far 0 64 0 - 8.5-13.1 HA ALA 63 - H ALA 416 far 0 49 0 - 8.5-61.6 HA GLU 85 - H ALA 416 far 0 70 0 - 8.7-60.4 HA3 GLY 39 - H LEU 68 far 0 89 0 - 9.1-17.9 HA TYR 52 - H ALA 116 far 0 49 0 - 9.4-17.0 HA LEU 96 - H ALA 416 far 0 64 0 - 9.6-68.9 HA GLU 85 - H LEU 68 far 0 99 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.99: H GLU 67 + H LEU 68 OK 99 100 100 99 2.1-2.9 217=85, 3.4/973=55, 950/5.2=27, 3.6/2446=25...(16) QE PHE 47 - H LEU 68 poor 14 73 30 65 3.3-6.8 91/959=28, 317/970=10, 2527/2528=9, 2438/2446=8...(12) HZ2 TRP 72 - H LEU 68 far 0 63 0 - 7.3-13.0 HZ2 TRP 72 - H LEU 368 far 0 63 0 - 8.6-64.6 HH2 TRP 72 - H LEU 68 far 0 100 0 - 8.8-12.8 QE PHE 47 - H ALA 116 far 0 46 0 - 9.0-15.8 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.88: QE PHE 92 + H ALA 116 OK 88 98 90 100 1.7-15.0 1688/1691=79, 162/2.9=60, ~117=58, 166/977=56...(20) QE PHE 92 - H ALA 416 far 10 98 10 - 2.4-49.5 QE PHE 92 - H LEU 68 far 0 68 0 - 9.9-12.4 Violated in 4 structures by 1.04 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 2 out of 8 assignments used, quality = 0.97: QD PHE 92 + H ALA 116 OK 90 100 90 100 3.7-14.1 1687/1691=78, 2.2/964=70, 147/977=55, ~1657=47...(17) HE22 GLN 59 + H ALA 116 OK 74 99 75 100 3.9-19.0 856/2.9=80, ~850=58, ~1658=53, 857/978=46...(19) QD PHE 92 - H ALA 416 far 10 100 10 - 4.1-47.7 HE22 GLN 59 - H ALA 416 far 10 99 10 - 4.5-69.5 HE22 GLN 107 - H ALA 116 far 2 78 3 - 5.4-13.0 H PHE 50 - H LEU 68 far 0 40 0 - 8.0-10.0 QD PHE 92 - H LEU 68 far 0 71 0 - 8.7-10.8 H LEU 96 - H ALA 116 far 0 95 0 - 9.5-11.4 Violated in 8 structures by 1.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 3 out of 10 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 100 100 100 100 3.3-3.6 3.6=85, 2.1/1691=65, 2.9/565=56, 5.4/3874=23...(18) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.6-2.9 3.0=100 HA LEU 65 + H LEU 68 OK 30 53 100 57 2.9-4.1 2485/4.8=26, 166/980=14, 5.4/2446=13, 3.7/979=10...(6) HA GLN 59 - H ALA 116 poor 17 87 20 - 4.3-21.6 HA GLN 59 - H ALA 416 far 2 87 3 - 4.6-66.8 HA LEU 89 - H ALA 116 far 0 100 0 - 6.0-16.4 HA LEU 89 - H ALA 416 far 0 100 0 - 6.9-62.7 QD PRO 38 - H LEU 368 far 0 67 0 - 7.7-44.7 QD PRO 38 - H LEU 68 far 0 67 0 - 9.8-19.0 QA GLY 106 - H ALA 116 far 0 93 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.09 A): 1 out of 8 assignments used, quality = 0.78: HA CYS 69 + H LEU 68 OK 78 78 100 100 4.8-5.6 3.0/959=94, 5.8=68, 6.1/970=47, 6.1/971=46...(11) HD2 ARG 66 - H LEU 68 far 17 100 18 - 3.2-7.9 HB2 PHE 92 - H ALA 116 poor 14 69 20 - 5.7-15.2 HB2 PHE 92 - H ALA 416 far 3 69 5 - 6.3-64.6 HD2 ARG 66 - H ALA 116 far 2 71 3 - 6.5-24.3 HD2 ARG 66 - H ALA 416 far 0 71 0 - 7.1-61.4 HB2 PHE 92 - H LEU 68 far 0 99 0 - 9.6-12.5 HB2 CYS 49 - H LEU 68 far 0 95 0 - 9.7-12.5 Violated in 15 structures by 0.16 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.55 A): 1 out of 10 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 1.5-3.8 2534=67, 2.1/971=63, 196/3.0=61, 2.1/2528=47...(16) HG LEU 65 - H LEU 68 far 12 99 13 - 4.4-7.8 QG2 VAL 119 - H ALA 116 far 8 65 13 - 3.7-6.7 QD2 LEU 87 - H LEU 68 far 5 60 8 - 4.1-8.9 QD2 LEU 87 - H ALA 116 far 0 36 0 - 8.0-18.2 QG2 VAL 119 - H ALA 416 far 0 65 0 - 8.0-41.1 HG LEU 65 - H ALA 116 far 0 70 0 - 8.8-19.9 HG LEU 65 - H ALA 416 far 0 70 0 - 8.8-61.5 QD2 LEU 87 - H LEU 368 far 0 60 0 - 9.4-37.5 Violated in 2 structures by 0.03 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 1.7-3.8 2.1/970=73, 2514=62, 195/3.0=58, 2.1/2528=52...(18) Violated in 2 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 99 2.3-3.6 4.0=66, 3.1/970=51, 3.1/971=48, 3.0/2528=38...(14) QB ALA 117 + H ALA 116 OK 68 68 100 99 3.9-4.5 1693=76, 1695/533=65, ~1624=26, ~1294=21...(18) HG3 ARG 70 - H LEU 68 far 0 100 0 - 5.1-8.8 QB ALA 63 - H LEU 68 far 0 87 0 - 5.8-7.3 QB ALA 63 - H ALA 116 far 0 56 0 - 6.8-21.1 HB2 ARG 44 - H LEU 68 far 0 60 0 - 7.2-12.2 HB2 LEU 96 - H ALA 116 far 0 64 0 - 7.4-10.4 QG ARG 108 - H ALA 116 far 0 72 0 - 7.5-12.0 QB ALA 63 - H ALA 416 far 0 56 0 - 7.7-35.8 QG ARG 108 - H ALA 416 far 0 72 0 - 8.2-48.3 QB ALA 117 - H ALA 416 far 0 68 0 - 8.6-35.9 HG3 ARG 70 - H ALA 116 far 0 72 0 - 9.4-28.4 HB2 LEU 96 - H ALA 416 far 0 64 0 - 9.9-68.1 Violated in 1 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.11 A): 1 out of 23 assignments used, quality = 0.64: QB GLU 67 + H LEU 68 OK 64 73 100 87 2.1-3.4 4.0=48, 3.4/963=33, 2.5/2477=22, 2463/970=14...(10) QB GLU 114 - H ALA 116 poor 16 59 28 - 4.2-5.0 HB3 PRO 58 - H ALA 116 far 8 48 18 - 3.7-17.0 HB2 PRO 112 - H ALA 116 far 2 72 3 - 4.5-5.7 HG2 PRO 109 - H ALA 116 far 2 69 3 - 4.6-7.4 HB3 PRO 58 - H ALA 416 far 1 48 3 - 3.9-69.4 HB2 LEU 118 - H ALA 116 far 1 48 3 - 4.2-7.4 QB GLN 59 - H ALA 116 far 0 65 0 - 4.7-19.1 QB GLN 59 - H ALA 416 far 0 65 0 - 6.0-49.7 HG3 PRO 40 - H LEU 368 far 0 95 0 - 6.4-59.8 HB2 PRO 112 - H LEU 68 far 0 100 0 - 7.1-27.7 QB GLU 85 - H ALA 116 far 0 44 0 - 7.4-19.7 QB GLU 85 - H ALA 416 far 0 44 0 - 8.2-44.0 QB PRO 75 - H LEU 68 far 0 98 0 - 8.2-14.5 QB GLN 105 - H ALA 116 far 0 72 0 - 8.3-13.0 HB2 GLU 60 - H ALA 116 far 0 38 0 - 8.7-21.0 HB2 PRO 112 - H LEU 368 far 0 100 0 - 8.9-59.3 HB3 PRO 38 - H LEU 68 far 0 87 0 - 9.5-17.8 HG3 PRO 98 - H ALA 116 far 0 71 0 - 9.7-17.7 HB3 PRO 38 - H LEU 368 far 0 87 0 - 9.7-65.6 HG2 PRO 109 - H ALA 416 far 0 69 0 - 9.8-67.8 HG3 PRO 40 - H LEU 68 far 0 95 0 - 9.8-15.0 HB2 GLU 60 - H ALA 416 far 0 38 0 - 9.9-68.5 Violated in 7 structures by 0.03 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 1 out of 16 assignments used, quality = 0.43: HG LEU 118 + H ALA 116 OK 43 64 90 75 3.8-5.0 1293/533=31, 3888/3.6=19, 6.8/1693=17, 3913/565=15...(9) HB2 LEU 65 - H LEU 68 poor 20 100 20 - 4.8-6.5 HB3 GLU 113 - H ALA 116 far 2 36 5 - 5.2-6.3 HB VAL 104 - H ALA 116 far 1 56 3 - 4.1-8.9 QB ARG 46 - H LEU 68 far 0 76 0 - 5.6-8.6 HB3 GLN 101 - H ALA 116 far 0 72 0 - 6.5-13.4 HB2 LEU 93 - H ALA 116 far 0 58 0 - 6.9-11.8 HB VAL 104 - H ALA 416 far 0 56 0 - 7.0-68.7 QB ARG 123 - H ALA 416 far 0 42 0 - 7.2-54.0 HG LEU 122 - H ALA 416 far 0 64 0 - 7.3-69.9 HG LEU 122 - H ALA 116 far 0 64 0 - 7.6-12.9 HB2 LEU 65 - H ALA 116 far 0 72 0 - 8.3-18.9 HB3 GLU 81 - H ALA 116 far 0 69 0 - 8.5-27.7 HB2 LEU 93 - H ALA 416 far 0 58 0 - 8.9-65.1 HB2 LEU 65 - H ALA 416 far 0 72 0 - 9.5-59.5 QB ARG 123 - H ALA 116 far 0 42 0 - 9.9-13.1 Violated in 20 structures by 0.60 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 2 out of 19 assignments used, quality = 0.75: HA GLU 113 + H ALA 116 OK 65 65 100 99 3.4-4.4 1623/2.9=51, 575/533=49, 2.9/634=39, 5.4/3874=31...(15) HA ARG 66 + H LEU 68 OK 30 44 83 84 3.5-5.4 3.6/217=38, 2446=35, 5.5/973=16, 2541/7.5=11...(12) HD3 PRO 112 - H ALA 116 far 0 85 0 - 5.6-7.6 HD2 PRO 40 - H LEU 368 far 0 53 0 - 5.6-61.2 HA3 GLY 110 - H ALA 116 far 0 99 0 - 6.4-9.5 HA VAL 104 - H ALA 116 far 0 63 0 - 6.6-11.1 HD3 PRO 58 - H ALA 116 far 0 97 0 - 6.7-16.5 HD3 PRO 58 - H ALA 416 far 0 97 0 - 7.5-70.4 HD3 PRO 112 - H LEU 68 far 0 55 0 - 8.0-31.1 HD2 PRO 97 - H ALA 116 far 0 99 0 - 8.2-13.8 HA GLU 81 - H ALA 116 far 0 99 0 - 8.5-25.6 HA ARG 48 - H LEU 68 far 0 68 0 - 8.6-10.5 HA VAL 104 - H ALA 416 far 0 63 0 - 9.1-68.5 HA ARG 66 - H ALA 116 far 0 71 0 - 9.1-22.9 HA GLU 81 - H LEU 68 far 0 69 0 - 9.2-16.1 HD2 PRO 40 - H LEU 68 far 0 53 0 - 9.3-16.4 HA3 GLY 110 - H ALA 416 far 0 99 0 - 9.3-66.1 HD3 PRO 98 - H ALA 116 far 0 97 0 - 9.9-16.5 HD3 PRO 112 - H LEU 368 far 0 55 0 - 10.0-58.4 Violated in 6 structures by 0.05 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 2 out of 23 assignments used, quality = 0.80: QB GLU 114 + H ALA 116 OK 65 90 78 93 4.2-5.0 2.5/3874=53, 3859/565=41, 5.0/1691=26, 3860=26...(12) QB GLU 67 + H LEU 68 OK 41 46 100 89 2.1-3.4 4.0=60, 3.4/217=30, 2.5/2477=21, 2463/980=15...(11) HB3 PRO 58 - H ALA 116 poor 19 76 28 93 3.7-17.0 2138/2.9=36, ~2132=25, ~2136=24, ~1625=19...(18) HB2 PRO 112 - H ALA 116 far 13 100 13 - 4.5-5.7 HG2 PRO 109 - H ALA 116 far 7 99 8 - 4.6-7.4 QB GLN 59 - H ALA 116 far 2 96 3 - 4.7-19.1 HB3 PRO 58 - H ALA 416 far 2 76 3 - 3.9-69.4 HB2 LEU 118 - H ALA 116 far 2 76 3 - 4.2-7.4 QB GLN 59 - H ALA 416 far 0 96 0 - 6.0-49.7 HG3 PRO 40 - H LEU 368 far 0 64 0 - 6.4-59.8 HB2 PRO 112 - H LEU 68 far 0 72 0 - 7.1-27.7 QB GLU 85 - H ALA 116 far 0 71 0 - 7.4-19.7 QB GLU 85 - H ALA 416 far 0 71 0 - 8.2-44.0 QB PRO 75 - H LEU 68 far 0 68 0 - 8.2-14.5 QB GLN 105 - H ALA 116 far 0 100 0 - 8.3-13.0 HB2 GLU 60 - H ALA 116 far 0 63 0 - 8.7-21.0 HB2 PRO 112 - H LEU 368 far 0 72 0 - 8.9-59.3 HB3 PRO 38 - H LEU 68 far 0 56 0 - 9.5-17.8 HG3 PRO 98 - H ALA 116 far 0 100 0 - 9.7-17.7 HB3 PRO 38 - H LEU 368 far 0 56 0 - 9.7-65.6 HG2 PRO 109 - H ALA 416 far 0 99 0 - 9.8-67.8 HG3 PRO 40 - H LEU 68 far 0 64 0 - 9.8-15.0 HB2 GLU 60 - H ALA 416 far 0 63 0 - 9.9-68.5 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 6 assignments used, quality = 0.90: QD2 LEU 62 + H ALA 116 OK 90 100 90 100 3.7-15.4 1618/2.9=88, 2.1/978=82, 3.1/2297=67, 1678/1691=66...(21) QD2 LEU 62 - H ALA 416 far 10 100 10 - 4.1-36.7 QD1 LEU 73 - H LEU 68 lone 2 72 30 8 5.9-10.2 3148/3163=4, 3836/6.9=4 QD2 LEU 62 - H LEU 68 far 2 71 3 - 6.2-8.5 HB3 ARG 44 - H LEU 68 far 0 62 0 - 6.6-11.1 Violated in 3 structures by 1.28 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.86: QD1 LEU 62 + H ALA 116 OK 86 96 90 100 1.8-16.7 1619/2.9=87, 2.1/977=65, 3.1/2297=59, 1288/565=54...(26) QD1 LEU 62 - H ALA 416 far 10 96 10 - 2.0-38.3 QD1 LEU 62 - H LEU 68 far 0 65 0 - 6.7-10.1 Violated in 2 structures by 1.15 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 1 out of 13 assignments used, quality = 0.40: QD2 LEU 89 + H ALA 116 OK 40 90 45 97 3.5-14.8 1680/1691=79, 1287/565=70, 3200/965=22, 3198=19...(7) QD1 LEU 65 - H LEU 68 poor 19 72 38 69 4.4-6.7 957/4.6=19, 6.3/2446=18, 946/7.9=17, 2427/6.5=12...(11) QD1 LEU 87 - H LEU 68 poor 17 62 28 - 4.0-8.5 QD2 LEU 89 - H ALA 416 far 9 90 10 - 5.1-36.5 QD1 LEU 84 - H LEU 68 far 6 62 10 - 5.3-10.9 QD1 LEU 65 - H ALA 116 far 0 100 0 - 6.3-15.1 QD1 LEU 65 - H ALA 416 far 0 100 0 - 6.5-34.9 QD1 LEU 84 - H ALA 116 far 0 93 0 - 8.2-21.5 QD2 LEU 45 - H LEU 68 far 0 46 0 - 8.4-11.6 QD2 LEU 89 - H LEU 68 far 0 59 0 - 9.0-12.9 QD1 LEU 87 - H ALA 116 far 0 93 0 - 9.1-17.6 QD1 LEU 87 - H ALA 416 far 0 93 0 - 9.8-28.4 Violated in 19 structures by 3.20 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 1 out of 10 assignments used, quality = 0.66: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 1.5-3.8 196/3.0=67, 2534=66, 2.1/2514=49, 2.1/2528=45...(17) QG2 VAL 119 - H ALA 116 far 12 100 13 - 3.7-6.7 HG LEU 65 - H LEU 68 far 11 72 15 - 4.4-7.8 QD2 LEU 87 - H LEU 68 far 5 51 10 - 4.1-8.9 QD2 LEU 87 - H ALA 116 far 0 81 0 - 8.0-18.2 QG2 VAL 119 - H ALA 416 far 0 100 0 - 8.0-41.1 HG LEU 65 - H ALA 116 far 0 100 0 - 8.8-19.9 HG LEU 65 - H ALA 416 far 0 100 0 - 8.8-61.5 QD2 LEU 87 - H LEU 368 far 0 51 0 - 9.4-37.5 Violated in 1 structures by 0.00 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 5 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 - 7.1-10.4 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.3-12.2 QB ALA 116 - H LEU 68 far 0 71 0 - 9.5-18.8 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 6 assignments used, quality = 1.00: QB ALA 115 + H ALA 116 OK 100 100 100 100 2.1-3.0 1691=88, 2.9/565=53, 1295/533=42, 2.1/966=27...(21) HG LEU 62 + H ALA 116 OK 41 99 45 93 3.0-18.9 2.1/978=37, 3.0/2297=31, 2.1/977=31, ~1619=25...(16) HG LEU 62 - H ALA 416 far 2 99 3 - 4.5-65.9 QB ALA 115 - H ALA 416 far 0 100 0 - 8.4-39.0 HG LEU 62 - H LEU 68 far 0 69 0 - 8.5-11.4 Violated in 1 structures by 0.00 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 2 out of 15 assignments used, quality = 1.00: QB ALA 117 + H ALA 116 OK 100 100 100 100 3.9-4.5 1693=92, 1695/533=73, ~1624=30, ~1294=25...(17) HB3 LEU 68 + H LEU 68 OK 68 68 100 99 2.3-3.6 4.0=79, 3.1/980=52, 3.1/2514=37, 3.0/2528=35...(15) HG3 ARG 70 - H LEU 68 far 2 71 3 - 5.1-8.8 QB ALA 63 - H LEU 68 far 0 44 0 - 5.8-7.3 QB ALA 63 - H ALA 116 far 0 71 0 - 6.8-21.1 HB2 ARG 44 - H LEU 68 far 0 49 0 - 7.2-12.2 HB2 LEU 96 - H ALA 116 far 0 83 0 - 7.4-10.4 QG ARG 108 - H ALA 116 far 0 100 0 - 7.5-12.0 QB ALA 63 - H ALA 416 far 0 71 0 - 7.7-35.8 HB3 LYS 80 - H LEU 68 far 0 42 0 - 7.9-17.9 QG ARG 108 - H ALA 416 far 0 100 0 - 8.2-48.3 QB ALA 117 - H ALA 416 far 0 100 0 - 8.6-35.9 HG3 ARG 70 - H ALA 116 far 0 100 0 - 9.4-28.4 HB2 LEU 96 - H ALA 416 far 0 83 0 - 9.9-68.1 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 = 0.94: HB2 CYS 69 + H CYS 69 OK 94 96 100 98 2.1-3.6 1.8/986=73, 2552=70, 4.3/198=36, 2547/200=18...(12) HB3 PHE 50 - H CYS 69 far 0 71 0 - 6.5-9.3 HG2 MET 83 - H CYS 69 far 0 99 0 - 6.9-11.9 HD3 ARG 44 - H CYS 69 far 0 85 0 - 6.9-11.3 Violated in 6 structures by 0.01 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.98: HB3 CYS 69 + H CYS 69 OK 98 99 100 98 2.1-3.6 1.8/984=72, 2545=72, 4.3/198=35, 311/91=33...(12) HG2 PRO 112 - H CYS 69 far 0 78 0 - 6.7-28.3 HG2 PRO 112 - H CYS 369 far 0 78 0 - 8.7-58.9 Violated in 1 structures by 0.00 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 3 out of 10 assignments used, quality = 0.91: QB GLU 67 + H CYS 69 OK 71 97 80 92 4.2-5.6 4.0/959=48, 2250=35, 2.5/2246=28, 951/199=27...(10) HB2 LEU 68 + H CYS 69 OK 56 57 100 98 2.1-4.1 4.3=66, 3.1/2515=49, 4.0/959=47, 3.1/2535=30...(13) QB GLN 71 + H CYS 69 OK 31 99 58 55 3.4-6.1 6.0/198=23, 275/8.0=11, 193/3.6=10, 8.2/986=10...(7) HG3 MET 83 - H CYS 69 far 0 89 0 - 5.4-10.8 HG3 PRO 40 - H CYS 369 far 0 78 0 - 5.5-58.3 QG GLU 90 - H CYS 369 far 0 99 0 - 6.6-45.2 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.7-9.2 HG3 PRO 40 - H CYS 69 far 0 78 0 - 8.5-13.1 QB GLU 85 - H CYS 69 far 0 97 0 - 9.0-11.2 QG GLU 90 - H CYS 69 far 0 99 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.92: HD3 ARG 70 + H ARG 70 OK 74 78 95 100 3.0-5.3 3.3/989=69, 3.0/2607=54, 1.8/2599=40, 3.0/2603=35...(18) HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 6 assignments used, quality = 0.88: QB ARG 70 + H ARG 70 OK 88 89 100 99 2.0-2.6 3.3=84, 2.5/2607=35, 276/4.6=26, 2.5/2603=21...(20) QG PRO 75 - H ARG 70 far 5 98 5 - 3.8-10.4 QB GLU 76 - H ARG 70 far 0 100 0 - 6.4-13.5 HB2 GLU 81 - H ARG 70 far 0 87 0 - 7.2-14.8 HB2 GLU 113 - H ARG 70 far 0 81 0 - 8.4-27.9 QB GLN 82 - H ARG 70 far 0 100 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 3 out of 7 assignments used, quality = 0.97: QD1 LEU 84 + H ARG 70 OK 85 100 88 98 2.0-7.7 2996/2.9=74, 2574/2607=35, 2573/3.3=29, 2572/4.9=26...(14) QD1 LEU 87 + H ARG 70 OK 64 100 90 71 1.8-5.4 6.6/992=15, 2560/4.3=14, 2563/4.3=14, 2556/3.6=14...(13) ?HB3 LEU 73 + H ARG 70 OK 43 95 55 81 4.0-7.7 2573/3.3=27, 2574/2607=21, 2572/4.9=19, 277/4.6=16...(10) QD1 LEU 65 - H ARG 70 far 2 95 3 - 5.0-8.8 QD2 LEU 89 - H ARG 70 far 0 100 0 - 8.2-12.8 QD2 LEU 45 - H ARG 70 far 0 97 0 - 9.3-13.2 QD1 LEU 87 - H ARG 370 far 0 100 0 - 9.3-35.3 Violated in 0 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.51 A): 2 out of 2 assignments used, quality = 0.86: ?HB3 LEU 73 + H ARG 70 OK 65 100 65 100 4.0-7.7 2555/3.6=85, 2559/4.3=75, 208/136=53, 1904/2.9=49...(11) QD2 LEU 68 + H ARG 70 OK 60 73 85 96 2.9-6.6 5.2/194=47, 2530/97=33, 6.4/196=31, 196/6.5=23...(15) Violated in 5 structures by 0.11 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 2 out of 2 assignments used, quality = 0.89: QG2 VAL 88 + H ARG 70 OK 84 100 90 94 2.9-7.4 2557/4.3=45, 2561/4.3=45, 3165/97=45, 2554/3.6=35...(8) ?HB3 LEU 73 + H ARG 70 OK 31 99 73 43 4.0-7.7 2554/3.6=21, 2561/4.3=16, 2557/4.3=14 Violated in 2 structures by 0.07 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.67: HB3 TRP 72 + H ARG 74 OK 67 100 68 100 5.3-7.4 4.2/290=71, 1.8/2647=71, 228/291=68, 2642=41...(13) HD3 ARG 78 - H ARG 74 far 7 100 8 - 4.7-12.6 HB2 ASP 37 - H ARG 74 far 0 71 0 - 7.0-17.6 Violated in 20 structures by 1.37 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 3 out of 5 assignments used, quality = 0.98: QD ARG 74 + H ARG 74 OK 92 98 98 96 2.0-4.7 1270/4.0=44, 2653/3.0=42, 5.2=31, ~1265=29...(16) HD3 PRO 75 + H ARG 74 OK 66 68 100 97 1.6-4.5 1.8/2706=55, 2704=42, 2.2/995=29, 2688/314=24...(18) HD2 ARG 70 + H ARG 74 OK 25 73 38 92 2.2-7.7 3.0/997=40, 3.0/3659=36, 1.8/2605=33, 5.2/314=25...(13) HD2 ARG 44 - H ARG 74 far 0 81 0 - 7.5-12.2 HD2 ARG 44 - H ARG 374 far 0 81 0 - 8.2-63.4 Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 2 out of 6 assignments used, quality = 0.99: QG PRO 75 + H ARG 74 OK 92 98 95 99 3.2-5.8 2.2/2704=68, 2.2/2706=68, 3264/4.6=42, 4.8/292=32...(16) QB ARG 70 + H ARG 74 OK 82 89 93 100 2.8-5.6 2.5/314=68, 2.5/997=55, 2.5/3659=53, 3.3/2605=40...(17) QB GLU 76 - H ARG 74 far 5 100 5 - 4.2-7.8 QB GLN 82 - H ARG 74 far 0 100 0 - 6.2-10.2 HB2 GLU 81 - H ARG 74 far 0 87 0 - 6.6-13.4 HB2 GLU 113 - H ARG 74 far 0 81 0 - 9.2-30.9 Violated in 8 structures by 0.07 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 3 out of 10 assignments used, quality = 0.94: QE MET 83 + H ARG 74 OK 65 100 75 87 1.8-6.2 2937/1001=31, 1635/1929=27, 1643/5.6=24, 2648/3.6=19...(13) HB3 ARG 74 + H ARG 74 OK 62 63 100 99 2.6-4.1 4.0=75, 4.5/2704=32, 4.5/2706=32, 3.2/994=27...(18) HG2 ARG 70 + H ARG 74 OK 54 71 78 98 2.4-6.8 1.8/997=57, 3659=48, 3.8/314=42, 3646/4.6=34...(12) QB LEU 84 - H ARG 74 far 7 93 8 - 4.5-8.2 HB2 LEU 86 - H ARG 74 far 2 100 3 - 4.4-11.7 HB2 LEU 86 - H ARG 374 far 2 100 3 - 4.7-61.6 QD LYS 80 - H ARG 74 far 2 63 3 - 4.8-11.5 HG2 ARG 78 - H ARG 74 far 0 100 0 - 5.3-12.8 HB3 GLU 41 - H ARG 374 far 0 68 0 - 8.8-63.7 Violated in 4 structures by 0.02 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 2 out of 5 assignments used, quality = 0.64: HG3 ARG 70 + H ARG 74 OK 53 90 63 94 1.9-6.3 1.8/3659=36, 3.8/314=34, 2604=26, 3.0/2605=26...(15) ?HB3 LEU 73 + H ARG 74 OK 23 56 100 41 1.3-4.2 2678/2704=13, 213/314=11, 2682/2706=11, 2676/5.6=6...(6) HB3 ARG 78 - H ARG 74 far 2 90 3 - 4.3-12.3 QG ARG 108 - H ARG 74 far 0 90 0 - 7.5-31.8 HB3 LEU 68 - H ARG 74 far 0 60 0 - 7.8-12.4 Violated in 4 structures by 0.06 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 1.6-4.5 4.6=78, 1.8/999=74, 3.8/290=62, 3.1/1001=51...(19) ?HB3 LEU 73 + H ARG 74 OK 86 91 100 95 1.3-4.2 752/290=40, 235/3.6=37, 1781/1001=32, 2679/2704=32...(12) 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 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 1.3-4.2 2681/2704=64, 1900/4.6=61, 1906/290=55, 2649/3.6=47...(13) QD2 LEU 68 - H ARG 74 far 0 73 0 - 6.7-10.5 QD1 LEU 93 - H ARG 74 far 0 97 0 - 10.0-19.1 Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 3.1-5.0 1790=83, 1783/3.6=81, 106/290=76, 2.1/1929=72...(20) QD2 LEU 73 - H ARG 374 far 0 100 0 - 7.0-33.8 Violated in 8 structures by 0.05 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 1.8-4.7 1929=83, 1928/290=75, 2.1/1001=74, 3.1/999=69...(21) ?HB3 LEU 73 + H ARG 74 OK 24 39 100 63 1.3-4.2 1777/1001=19, 237/3.6=18, 755/290=17, 1915/5.4=12...(8) HB3 ARG 44 - H ARG 74 far 2 81 3 - 5.6-11.1 QD1 LEU 73 - H ARG 374 far 0 99 0 - 7.7-32.9 QD2 LEU 62 - H ARG 74 far 0 96 0 - 9.3-13.7 HB3 ARG 44 - H ARG 374 far 0 81 0 - 9.4-64.2 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 6 assignments used, quality = 0.99: ?HB3 LEU 73 + H ARG 74 OK 94 97 100 97 1.3-4.2 2683/2706=31, 236/3.6=29, 2680/2704=28, 1901/4.6=25...(19) HG LEU 73 + H ARG 74 OK 71 73 98 99 3.3-4.7 3.0/999=56, 2.1/1001=56, 2.1/1929=52, 5.4=44...(16) QD1 LEU 84 + H ARG 74 OK 57 63 93 97 2.0-7.0 2996/314=38, 3006/2706=34, 3067/1001=28, 2997/1929=26...(16) QD1 LEU 87 - H ARG 74 poor 12 63 33 57 1.9-7.3 3133/1001=27, 3115/1929=25, 1933/4.6=14, 2570/2606=3...(6) QD1 LEU 87 - H ARG 374 far 0 63 0 - 6.4-31.9 QD1 LEU 65 - H ARG 74 far 0 93 0 - 9.1-12.4 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 7 assignments used, quality = 0.95: ?HB3 LEU 73 + H ARG 74 OK 84 100 100 84 1.3-4.2 3646/3659=76, 2681/2704=21, 2694/5.6=12, 232/291=4 QG2 VAL 77 + H ARG 74 OK 67 100 70 95 4.1-9.5 1739=75, 1741/292=42, 1735/2706=42, 2694/5.6=22...(7) QD2 LEU 86 - H ARG 74 far 15 100 15 - 1.5-8.3 QG1 VAL 77 - H ARG 74 far 12 96 13 - 5.3-9.7 QD2 LEU 86 - H ARG 374 far 2 100 3 - 5.8-32.6 QG1 VAL 88 - H ARG 74 far 0 90 0 - 7.4-11.1 QQG VAL 104 - H ARG 74 far 0 85 0 - 9.4-23.1 Violated in 0 structures by 0.00 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 2.3-4.4 1.8/1011=78, 2737=69, 2748/3.0=68, ~2743=47...(12) HG2 GLU 114 - H GLU 76 far 0 95 0 - 5.9-34.9 HG2 GLU 85 - H GLU 76 far 0 95 0 - 6.7-14.1 HG2 GLU 85 - H GLU 376 far 0 95 0 - 7.5-59.7 Violated in 5 structures by 0.05 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: QG2 VAL 77 + H GLU 76 OK 96 96 100 100 2.9-4.7 1741=82, 1737/294=68, 1731/3.4=57, 2.1/2770=53...(15) QG1 VAL 77 + H GLU 76 OK 95 100 95 100 3.5-5.2 2.1/1741=66, 2763/294=59, 2770=58, 2779/1005=55...(13) ?HB3 LEU 73 - H GLU 76 far 2 100 3 - 5.3-7.5 QD2 LEU 86 - H GLU 76 far 2 99 3 - 5.3-11.6 QD2 LEU 86 - H GLU 376 far 0 99 0 - 6.8-32.6 QQG VAL 104 - H GLU 76 far 0 68 0 - 8.9-25.2 QG1 VAL 88 - H GLU 76 far 0 98 0 - 8.9-13.8 QQG VAL 104 - H GLU 376 far 0 68 0 - 9.0-13.6 Violated in 2 structures by 0.02 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 2 out of 6 assignments used, quality = 0.78: QD1 LEU 84 + H GLU 76 OK 66 99 68 99 3.5-9.5 3007/3.6=77, 3006/310=71, 2697/3.6=46, 2680/2705=26...(7) ?HB3 LEU 73 + H GLU 76 OK 35 96 40 92 5.3-7.5 2695/3.6=43, 2683/310=39, 2697/3.6=37, 2680/2705=35...(7) QD1 LEU 87 - H GLU 76 far 7 99 8 - 5.6-11.2 QD2 LEU 89 - H GLU 376 far 0 98 0 - 8.0-29.5 QD2 LEU 89 - H GLU 76 far 0 98 0 - 8.5-17.3 QD1 LEU 87 - H GLU 376 far 0 99 0 - 8.6-33.5 Violated in 17 structures by 0.57 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 2 out of 6 assignments used, quality = 0.53: HG3 ARG 70 + H GLU 76 OK 34 87 48 81 2.4-11.9 2604/292=35, 2682/310=32, 2678/2705=23, 2580/4.8=19...(7) HB3 ARG 78 + H GLU 76 OK 30 87 35 97 4.2-7.6 1729/1741=64, 4.0/296=60, 1019/294=44, 6.4/2770=29...(8) ?HB3 LEU 73 - H GLU 76 far 5 61 8 - 5.3-7.5 HB3 LYS 80 - H GLU 76 far 2 96 3 - 4.9-11.3 QG ARG 108 - H GLU 76 far 2 87 3 - 4.4-33.9 QG ARG 108 - H GLU 376 far 0 87 0 - 9.4-35.7 Violated in 19 structures by 1.01 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 7 assignments used, quality = 0.95: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.1-2.9 3.4=90, 2.5/1011=43, 2.5/1005=42, 4.0/294=37...(16) QG PRO 75 + H GLU 76 OK 67 76 100 88 2.5-4.7 2.2/310=39, 4.8=33, 2.2/2705=23, 6.0/292=14...(14) HB2 GLU 81 - H GLU 76 far 7 100 8 - 2.9-14.8 QB GLN 82 - H GLU 76 far 2 97 3 - 2.6-10.3 HB2 GLU 113 - H GLU 76 far 0 99 0 - 6.9-35.7 HB2 PRO 109 - H GLU 76 far 0 85 0 - 9.0-35.7 QB GLN 82 - H GLU 376 far 0 97 0 - 9.7-40.9 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 6 assignments used, quality = 1.00: HG3 GLU 76 + H GLU 76 OK 100 100 100 100 1.9-4.5 1.8/1005=74, 2743/3.0=72, 2741=66, 2755/294=46...(13) HG3 GLU 114 - H GLU 76 far 0 85 0 - 7.1-33.2 HB2 LEU 89 - H GLU 376 far 0 76 0 - 8.1-55.8 HG2 PRO 40 - H GLU 76 far 0 78 0 - 8.6-16.9 QB GLN 107 - H GLU 76 far 0 97 0 - 9.3-34.1 HB2 LEU 89 - H GLU 76 far 0 76 0 - 9.9-19.6 Violated in 16 structures by 0.20 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 2 out of 8 assignments used, quality = 0.86: HB3 ARG 74 + H GLU 76 OK 77 100 80 96 2.2-7.1 2693/3.6=55, 2672/296=45, 4.0/292=35, 4.5/310=35...(10) QE MET 83 + H GLU 76 OK 41 76 78 70 2.6-8.2 1643/3.6=41, 1636/1008=14, 1647/296=12, 1645/1009=10...(10) HG2 ARG 78 - H GLU 76 far 9 63 15 - 4.0-9.0 HG LEU 84 - H GLU 76 far 2 78 3 - 4.3-12.8 HG LEU 86 - H GLU 76 far 0 98 0 - 6.2-14.3 HG LEU 86 - H GLU 376 far 0 98 0 - 7.0-61.0 HG3 PRO 112 - H GLU 76 far 0 71 0 - 8.5-39.3 HG LEU 87 - H GLU 76 far 0 96 0 - 9.0-14.2 Violated in 5 structures by 0.20 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 3 assignments used, quality = 0.00: HB2 LYS 80 + H GLU 76 far 2 100 3 - 3.2-11.7 QB ARG 66 + H GLU 76 far 0 97 0 - 7.9-14.5 HB3 PRO 109 + H GLU 76 far 0 93 0 - 8.6-34.3 Violated in 20 structures by 3.80 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 1.5-4.2 2779/2763=63, 1.8/2755=63, 5.3=50, 2.5/1017=50...(11) Violated in 1 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 2.5-3.9 2.1/1737=75, 2774=72, 2.1/2763=58, 2759/295=47...(13) HG3 GLU 81 - H VAL 77 far 2 83 3 - 4.4-13.5 HB2 MET 83 - H VAL 77 far 0 83 0 - 5.1-8.2 HG3 GLU 113 - H VAL 77 far 0 73 0 - 5.4-35.3 Violated in 19 structures by 0.14 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.69 A): 2 out of 8 assignments used, quality = 1.00: QB GLU 76 + H VAL 77 OK 99 100 100 100 1.6-3.9 4.0=75, 3.4/294=57, 1731/1737=54, 2.5/1015=52...(12) QG PRO 75 + H VAL 77 OK 53 98 65 84 2.5-6.6 4.8/294=37, 2.2/304=37, 3286=23, 252/3.6=13...(8) HB2 GLU 81 - H VAL 77 far 11 87 13 - 2.5-13.4 QB GLN 82 - H VAL 77 far 5 100 5 - 1.9-9.2 HB2 GLU 113 - H VAL 77 far 0 81 0 - 6.6-36.0 QB ARG 70 - H VAL 77 far 0 89 0 - 6.6-10.1 HB2 PRO 109 - H VAL 77 far 0 100 0 - 7.6-35.8 QB GLN 82 - H VAL 377 far 0 100 0 - 8.2-42.0 Violated in 1 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 2 out of 14 assignments used, quality = 0.71: HG2 ARG 78 + H VAL 77 OK 55 83 70 94 3.4-6.7 3.0/1019=49, 1730/1737=46, 1025/295=40, 1.8/2832=27...(10) QE MET 83 + H VAL 77 OK 35 71 73 68 2.2-8.1 1645/1019=28, 1025/295=23, 1730/1737=19, 1643/6.9=10...(9) QD LYS 80 - H VAL 77 far 2 99 3 - 4.6-11.4 QB LEU 84 - H VAL 77 far 2 99 3 - 4.9-11.6 HB2 LEU 86 - H VAL 77 far 0 90 0 - 5.3-14.3 HG2 ARG 70 - H VAL 77 far 0 100 0 - 6.0-13.1 HB2 LEU 86 - H VAL 377 far 0 90 0 - 6.6-61.2 HB2 ARG 108 - H VAL 77 far 0 92 0 - 7.5-38.6 HG LEU 89 - H VAL 377 far 0 89 0 - 7.7-58.7 HG LEU 89 - H VAL 77 far 0 89 0 - 7.9-20.0 HG3 PRO 109 - H VAL 77 far 0 100 0 - 8.8-37.2 HB2 ARG 108 - H VAL 377 far 0 92 0 - 9.4-51.4 HG3 PRO 109 - H VAL 377 far 0 100 0 - 9.7-50.9 Violated in 8 structures by 0.14 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.94: HB3 ARG 78 + H VAL 77 OK 94 100 95 99 3.8-5.4 1026/295=69, 1729/1737=66, 2776/1016=49, 3.0/1018=41...(12) QG ARG 108 - H VAL 77 far 5 100 5 - 5.2-34.5 HG3 ARG 70 - H VAL 77 far 2 100 3 - 5.1-12.5 QG ARG 108 - H VAL 377 far 0 100 0 - 8.6-36.8 Violated in 18 structures by 0.63 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 2.3-4.9 1.8/1021=75, 3.5/1026=75, 3.0/2829=67, 3.0/2831=61...(15) HE2 LYS 80 - H ARG 78 far 5 93 5 - 5.9-10.3 HD2 ARG 78 - H ARG 378 far 0 100 0 - 7.9-62.8 Violated in 11 structures by 0.10 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 2.9-5.3 1.8/1020=83, 3.5/1026=78, 3.0/2829=71, 3.0/2831=64...(14) HD3 ARG 78 - H ARG 378 far 0 100 0 - 7.9-61.8 Violated in 11 structures by 0.10 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.37: HG2 MET 83 + H ARG 78 OK 37 100 40 92 3.8-9.8 2823/1026=50, 2780/4.0=47, 3.3/1025=30, 2983=26...(7) HB2 CYS 69 - H ARG 78 far 0 100 0 - 8.5-15.7 Violated in 18 structures by 1.70 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 2.7-6.0 2744/300=56, 2779/4.0=56, 5.3/295=54, 2737/296=53...(9) HG2 GLU 81 - H ARG 78 far 5 68 8 - 4.9-12.6 HG2 GLU 85 - H ARG 378 far 2 100 3 - 5.2-62.6 HG2 GLU 85 - H ARG 78 far 0 100 0 - 6.3-12.8 HG2 GLU 114 - H ARG 78 far 0 100 0 - 6.3-34.3 Violated in 16 structures by 0.52 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HB VAL 77 + H ARG 78 OK 99 100 100 100 3.2-4.0 2759=84, 2.1/1738=68, 2.1/2764=53, 2774/295=53...(12) Violated in 16 structures by 0.09 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 2 out of 14 assignments used, quality = 0.88: HG2 ARG 78 + H ARG 78 OK 78 83 95 99 1.8-4.8 3.0/1026=48, 1.8/2831=34, 2829=33, 2816/4.0=33...(15) QE MET 83 + H ARG 78 OK 44 71 70 90 1.9-8.7 3.3/1022=28, 1645/1026=27, 1018/295=18, 1647=17...(19) QB LEU 84 - H ARG 78 far 2 99 3 - 4.6-10.4 HB2 LEU 86 - H ARG 78 far 2 90 3 - 4.7-15.1 QD LYS 80 - H ARG 78 far 0 99 0 - 5.9-9.6 HB2 LEU 86 - H ARG 378 far 0 90 0 - 7.2-60.0 HG2 ARG 70 - H ARG 78 far 0 100 0 - 7.5-12.7 HB2 ARG 108 - H ARG 78 far 0 92 0 - 7.8-37.7 HG LEU 89 - H ARG 78 far 0 89 0 - 8.8-18.7 HG LEU 89 - H ARG 378 far 0 89 0 - 9.1-61.0 HG2 ARG 78 - H ARG 378 far 0 83 0 - 9.1-61.3 HG3 PRO 109 - H ARG 78 far 0 100 0 - 9.2-36.6 QE MET 83 - H ARG 378 far 0 71 0 - 9.5-31.0 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 7 assignments used, quality = 1.00: HB3 ARG 78 + H ARG 78 OK 100 100 100 100 2.2-3.5 4.0=64, 1729/1738=45, 1019/295=45, 3.0/2829=39...(18) ?HB3 LEU 73 - H ARG 78 far 1 59 3 - 5.0-10.0 QG ARG 108 - H ARG 78 far 0 100 0 - 5.3-33.3 HG3 ARG 70 - H ARG 78 far 0 100 0 - 6.7-12.2 HB3 LYS 80 - H ARG 78 far 0 68 0 - 6.9-9.5 QG ARG 108 - H ARG 378 far 0 100 0 - 9.9-38.9 HB3 ARG 78 - H ARG 378 far 0 100 0 - 9.9-61.9 Violated in 2 structures by 0.00 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 2 out of 8 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 1.9-3.5 1738=84, 1737/295=57, 2.1/1024=57, 2.1/2764=44...(20) QG1 VAL 77 + H ARG 78 OK 95 96 100 99 2.2-4.3 2.1/1738=58, 4.0=58, 2.1/1024=57, 672/3.6=46...(18) QD2 LEU 86 - H ARG 78 far 2 100 3 - 4.0-10.9 QD2 LEU 86 - H ARG 378 far 0 100 0 - 6.6-31.6 QG2 VAL 77 - H ARG 378 far 0 100 0 - 8.8-30.5 QG1 VAL 88 - H ARG 78 far 0 90 0 - 9.1-13.3 QQG VAL 104 - H ARG 378 far 0 85 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 2 out of 9 assignments used, quality = 1.00: QG2 VAL 77 + H VAL 77 OK 99 100 100 100 1.6-2.1 1737=88, 2.1/1016=49, 2.1/2763=42, 1738/295=38...(20) QG1 VAL 77 + H VAL 77 OK 94 96 100 99 1.9-3.5 2.1/1737=58, 2.1/1016=49, 2763=46, 672/3.0=45...(14) QD2 LEU 86 - H VAL 77 far 0 100 0 - 5.0-11.3 QD2 LEU 86 - H VAL 377 far 0 100 0 - 6.4-32.2 QQG VAL 104 - H VAL 377 far 0 85 0 - 8.7-14.2 QG1 VAL 88 - H VAL 77 far 0 90 0 - 8.7-14.5 QQG VAL 104 - H VAL 77 far 0 85 0 - 9.3-25.0 QD2 LEU 118 - H VAL 77 far 0 73 0 - 9.5-25.1 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 3 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 1.9-5.5 1.8/1030=81, 3.5/1035=74, 3.0/2830=64, 3.0/2833=58...(14) HE2 LYS 80 + H SER 79 OK 31 93 35 96 4.4-7.4 1039/4.6=40, 2877/2.9=31, 285/6.4=28, 2877/4.0=26...(11) HD2 ARG 78 - H SER 379 far 0 100 0 - 7.0-62.9 Violated in 4 structures by 0.02 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 2.7-4.9 3.5/1035=73, 3.0/2830=63, 1.8/1029=58, 3.0/2833=57...(12) HD3 ARG 78 - H SER 379 far 0 96 0 - 6.3-61.9 Violated in 5 structures by 0.06 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.49: QG GLN 82 + H SER 79 OK 49 63 88 90 1.7-7.2 3.3/2933=51, 1056/322=45, 2934=40, 4.5/320=31...(6) QG GLN 82 - H SER 379 far 0 63 0 - 7.5-43.0 HG2 GLU 113 - H SER 79 far 0 99 0 - 9.3-34.3 Violated in 10 structures by 0.58 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 1 57 3 - 4.3-9.5 Violated in 20 structures by 4.85 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 + H SER 79 far 6 81 8 - 4.2-6.5 QB ARG 66 + H SER 79 far 0 98 0 - 9.1-12.7 Violated in 20 structures by 2.58 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 11 assignments used, quality = 1.00: HG2 ARG 78 + H SER 79 OK 99 99 100 99 1.9-4.6 3.0/1035=57, 2830=51, 4.2/328=44, 2816/4.6=41...(14) QE MET 83 + H SER 79 OK 76 97 83 96 1.7-6.8 1645/1035=35, 1648/349=30, 1650/4.6=24, 1642/2839=21...(18) QD LYS 80 - H SER 79 far 4 81 5 - 4.9-7.9 HB2 LEU 86 - H SER 79 far 2 100 3 - 4.2-12.5 QB LEU 84 - H SER 79 far 2 99 3 - 4.6-9.0 HG2 ARG 78 - H SER 379 far 0 99 0 - 7.4-61.3 HG2 ARG 70 - H SER 79 far 0 87 0 - 7.9-11.6 QE MET 83 - H SER 379 far 0 97 0 - 8.3-30.9 HB2 ARG 108 - H SER 79 far 0 100 0 - 9.1-34.9 HB2 LEU 86 - H SER 379 far 0 100 0 - 9.3-59.8 Violated in 5 structures by 0.12 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.86: HB3 ARG 78 + H SER 79 OK 86 87 100 99 1.5-3.5 3.0/328=61, 4.6=48, 3.0/2830=39, 3.5/1030=35...(15) HB3 LYS 80 - H SER 79 far 0 96 0 - 5.7-7.3 QG ARG 108 - H SER 79 far 0 87 0 - 5.9-30.4 HG3 ARG 70 - H SER 79 far 0 87 0 - 7.5-11.6 HB3 ARG 78 - H SER 379 far 0 87 0 - 8.1-61.9 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 4.86 A): 2 out of 8 assignments used, quality = 0.95: QG2 VAL 77 + H SER 79 OK 93 96 98 100 1.8-6.0 1729/1035=76, 2766=67, 4.0/321=63, 5.7/328=50...(13) QG1 VAL 77 + H SER 79 OK 25 100 25 100 4.2-7.4 4.0/321=63, 2.1/2766=62, 5.7/328=50, 6.4/1035=39...(13) ?HB3 LEU 73 - H SER 79 far 10 100 10 - 5.4-9.3 QD2 LEU 86 - H SER 79 lone 3 99 23 14 4.5-9.7 2802/1030=9, 2808/2839=5 QG2 VAL 77 - H SER 379 far 0 96 0 - 7.0-30.5 QD2 LEU 86 - H SER 379 far 0 99 0 - 7.5-31.5 QG1 VAL 77 - H SER 379 far 0 100 0 - 7.6-30.4 QG1 VAL 88 - H SER 79 far 0 98 0 - 9.2-13.4 Violated in 7 structures by 0.12 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 2.2-4.2 1.8/1039=83, 2895=64, 731/2.9=64, 2864/4.0=60...(15) Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.9-4.2 1.8/1037=75, 285/2.9=63, 2893=60, 2868/4.0=58...(17) HD2 ARG 78 - H LYS 80 far 15 87 18 - 5.1-9.6 HD2 ARG 66 - H LYS 80 far 0 99 0 - 7.6-17.4 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 2 out of 10 assignments used, quality = 0.98: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.7-4.5 2.5/1039=60, 289/4.0=59, 2.5/1041=58, 5.1=58...(15) QE MET 83 + H LYS 80 OK 74 87 88 97 2.6-5.2 1639/2.9=73, 1650=42, 1649/334=38, 1034/4.6=21...(12) HG2 ARG 70 - H LYS 80 far 2 97 3 - 5.7-12.1 HG2 ARG 78 - H LYS 80 far 2 95 3 - 4.8-8.7 QB LEU 84 - H LYS 80 far 0 100 0 - 5.8-9.0 HB2 ARG 108 - H LYS 80 far 0 99 0 - 7.0-34.2 HG LEU 89 - H LYS 80 far 0 73 0 - 8.0-15.9 HB2 LEU 86 - H LYS 80 far 0 98 0 - 8.6-13.1 HG3 PRO 109 - H LYS 80 far 0 99 0 - 10.0-32.7 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 2.0-4.7 4.9=89, 730/2.9=83, ~283=58, 3.9/1039=57...(11) ?HB3 LEU 73 - H LYS 80 far 2 97 3 - 6.0-9.9 Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.6-3.7 4.0=100 HB3 ARG 78 - H LYS 80 poor 20 87 23 - 5.5-7.4 HG3 ARG 70 - H LYS 80 far 9 87 10 - 5.4-12.6 QG ARG 108 - H LYS 80 far 2 87 3 - 4.3-29.0 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 3 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.1-2.7 4.0=100 QB ARG 66 - H LYS 80 far 0 87 0 - 6.7-14.5 HB3 PRO 112 - H LYS 80 far 0 60 0 - 10.0-35.5 Violated in 0 structures by 0.00 A. Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 2.0-5.3 2.5/2896=75, 4.8/1049=71, 3.9/1047=68, 4.8/1048=64...(13) HD2 ARG 78 - H GLU 81 far 15 100 15 - 5.5-9.8 HD3 ARG 66 - H GLU 81 far 10 78 13 - 5.1-16.8 HD2 ARG 66 - H GLU 81 far 5 60 8 - 5.6-16.2 Violated in 3 structures by 0.03 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.97: QD1 LEU 84 + H GLU 81 OK 97 100 98 100 3.0-5.5 3028/2913=51, 2860/1049=50, 2861/3.6=50, 2849/1048=49...(11) ?HB3 LEU 73 - H GLU 81 far 2 95 3 - 5.3-9.7 QD2 LEU 89 - H GLU 81 far 0 100 0 - 6.5-12.3 QD1 LEU 87 - H GLU 81 far 0 100 0 - 7.0-10.3 QD1 LEU 65 - H GLU 81 far 0 95 0 - 8.9-14.5 Violated in 6 structures by 0.30 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 2.1-4.9 3.0/1049=84, 3.0/1048=74, 5.0=67, 730/3.6=65...(16) ?HB3 LEU 73 - H GLU 81 far 2 97 3 - 5.3-9.7 Violated in 11 structures by 0.14 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.96: HB3 LYS 80 + H GLU 81 OK 96 96 100 100 1.9-4.3 1.8/1049=89, 4.4=63, 3.0/1047=46, 4.0/334=39...(18) HB3 ARG 78 - H GLU 81 far 2 87 3 - 4.0-9.2 QG ARG 108 - H GLU 81 far 0 87 0 - 5.4-26.7 HG3 ARG 70 - H GLU 81 far 0 87 0 - 5.5-12.6 Violated in 10 structures by 0.17 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 1 out of 6 assignments used, quality = 0.79: HB2 LYS 80 + H GLU 81 OK 79 83 100 96 2.3-3.9 1.8/1048=51, 4.4=36, 3.0/1047=30, 4.0/334=26...(17) HB3 GLU 113 - H GLU 81 far 0 71 0 - 6.0-31.0 HB2 ARG 74 - H GLU 81 far 0 63 0 - 6.3-14.6 HB3 PRO 112 - H GLU 81 far 0 92 0 - 7.9-33.5 HB3 GLU 113 - H GLU 381 far 0 71 0 - 8.0-57.6 HB3 PRO 112 - H GLU 381 far 0 92 0 - 9.4-62.2 Violated in 11 structures by 0.24 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 2 out of 8 assignments used, quality = 0.94: HB2 GLU 81 + H GLU 81 OK 84 87 100 97 2.3-3.6 1.8/2920=48, 2921=47, 3.0/1051=40, 3.0/2912=32...(18) QB GLN 82 + H GLU 81 OK 63 100 70 90 3.7-5.0 3.3/335=39, 3.9/350=23, 2.1/1052=20, 2.5/346=16...(16) QB GLU 76 - H GLU 81 far 2 100 3 - 4.2-11.1 QG PRO 75 - H GLU 81 far 2 98 3 - 4.1-10.2 HB2 GLU 113 - H GLU 81 far 0 81 0 - 4.8-32.4 QB ARG 70 - H GLU 81 far 0 89 0 - 6.1-11.7 HB2 GLU 113 - H GLU 381 far 0 81 0 - 7.5-58.6 HG LEU 93 - H GLU 81 far 0 100 0 - 8.9-18.8 Violated in 10 structures by 0.14 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.83: HG3 GLU 81 + H GLU 81 OK 83 83 100 100 1.6-4.5 1.8/2912=59, 3.0/2921=52, 3.0/2920=52, 1375/3.0=49...(18) HG3 GLU 113 - H GLU 81 far 7 73 10 - 4.6-31.6 HB VAL 77 - H GLU 81 far 2 98 3 - 4.8-12.1 HB2 MET 83 - H GLU 81 far 0 83 0 - 5.2-7.9 HG3 GLU 113 - H GLU 381 far 0 73 0 - 6.0-55.6 HB VAL 77 - H GLU 381 far 0 98 0 - 9.7-55.1 Violated in 7 structures by 0.26 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 81 + H GLU 81 OK 99 99 100 100 1.8-4.7 1.8/1051=75, 2912=69, 3.0/2921=54, 3.0/2920=54...(17) QG GLN 82 + H GLU 81 OK 70 83 90 94 3.3-5.4 4.3/335=41, 2.1/1050=36, 4.5/350=31, 3.3/346=20...(15) QG GLN 105 - H GLU 81 far 0 71 0 - 7.3-24.9 Violated in 5 structures by 0.08 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.2-3.6 3.6=100 HA3 GLY 110 - H GLN 82 far 0 68 0 - 6.8-33.1 HA3 GLY 110 - H GLN 382 far 0 68 0 - 9.1-61.1 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 3 assignments used, quality = 0.74: HE2 LYS 80 + H GLN 82 OK 74 95 83 95 4.0-6.7 2894/335=52, 2871/1060=44, 285/6.8=32, 2868/7.6=27...(10) HD2 ARG 66 - H GLN 82 far 0 100 0 - 7.3-16.0 HA CYS 69 - H GLN 82 far 0 78 0 - 9.6-13.9 Violated in 16 structures by 0.66 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 1 out of 5 assignments used, quality = 0.70: QG GLN 82 + H GLN 82 OK 70 81 100 86 1.9-3.5 4.3=40, 1031/322=30, 4.5/338=28, 305/2.9=26...(12) HG2 GLU 113 - H GLN 82 far 0 100 0 - 6.7-31.6 HG2 GLU 113 - H GLN 382 far 0 100 0 - 7.3-58.8 QB GLU 90 - H GLN 82 far 0 100 0 - 7.6-13.3 QG GLN 82 - H GLN 382 far 0 81 0 - 9.8-44.3 Violated in 5 structures by 0.04 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.26: HG2 GLU 85 + H GLN 82 OK 26 85 55 55 3.8-6.7 2.5/3042=26, 3040=19, 1.8/3037=13, ~362=10 HG2 GLU 76 - H GLN 82 far 0 90 0 - 6.5-12.8 HG2 GLU 114 - H GLN 82 far 0 85 0 - 7.3-28.9 QG GLN 105 - H GLN 82 far 0 60 0 - 9.1-24.4 HG2 GLU 114 - H GLN 382 far 0 85 0 - 9.3-54.9 HG2 GLU 85 - H GLN 382 far 0 85 0 - 9.6-61.5 Violated in 20 structures by 1.42 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.98: HG3 GLU 81 + H GLN 82 OK 98 99 100 99 1.6-4.5 3.0/1062=64, 1375/3.6=56, 2914=51, 2913/335=43...(11) HB2 MET 83 - H GLN 82 poor 20 99 23 89 4.1-6.4 4.0/338=48, 1.8/1061=42, 6.6/1056=19, 4.2/1646=17...(10) HG3 GLU 113 - H GLN 82 far 0 100 0 - 5.7-30.5 HG3 GLU 113 - H GLN 382 far 0 100 0 - 7.7-57.8 Violated in 16 structures by 0.38 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 4 assignments used, quality = 0.00: HB3 GLU 113 + H GLN 82 far 0 96 0 - 7.3-30.0 HB2 ARG 74 + H GLN 82 far 0 92 0 - 7.6-13.0 HB3 PRO 112 + H GLN 82 far 0 100 0 - 8.4-32.8 HB3 GLU 113 + H GLN 382 far 0 96 0 - 9.3-59.7 Violated in 20 structures by 5.57 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.76: HB3 LYS 80 + H GLN 82 OK 67 96 73 97 4.1-6.0 1048/335=61, 2871/1054=35, 3.0/2905=31, 6.8/1062=23...(14) HB3 ARG 78 + H GLN 82 OK 27 87 35 88 4.2-7.8 1035/322=55, 3.5/2836=37, 1077/338=18, 1645/1646=17...(8) HG3 ARG 70 - H GLN 82 far 0 87 0 - 6.4-12.8 QG ARG 108 - H GLN 82 far 0 87 0 - 6.7-26.6 HB3 ARG 78 - H GLN 382 far 0 87 0 - 9.4-62.4 Violated in 18 structures by 0.52 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.78: HB3 MET 83 + H GLN 82 OK 67 89 83 92 4.1-6.6 4.0/338=59, 6.6/1056=27, 4.2/1646=22, 7.2=22...(10) HG2 LYS 80 + H GLN 82 OK 32 71 48 95 4.2-7.1 3.0/1060=46, 5.0/339=45, 3.9/1054=42, 3.9/2905=28...(12) QG ARG 48 - H GLN 382 far 0 60 0 - 9.8-45.0 Violated in 15 structures by 0.29 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.57: HB3 GLU 81 + H GLN 82 OK 57 60 100 94 1.9-3.7 4.6=43, 1.8/2922=40, 3.0/1058=40, 4.0/335=39...(11) QB GLU 76 - H GLN 82 far 2 78 3 - 4.6-10.9 QG PRO 75 - H GLN 82 far 0 87 0 - 5.1-9.0 QB ARG 70 - H GLN 82 far 0 97 0 - 6.9-11.5 QG PRO 75 - H GLN 382 far 0 87 0 - 9.3-40.4 Violated in 7 structures by 0.10 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-4.1 3.5=100 QG2 THR 56 - HE21 GLN 391 far 0 98 0 - 7.5-43.9 HG3 GLN 91 - HE21 GLN 391 far 0 95 0 - 7.7-72.4 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 8.3-13.2 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 9.2-12.6 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 9 assignments used, quality = 0.95: QB ALA 95 + HE21 GLN 91 OK 90 99 93 98 1.9-7.6 1719/1.7=82, 1720=38, ~446=36, 2.1/416=30...(11) QG ARG 48 + HE21 GLN 91 OK 49 100 63 78 1.8-7.1 3.4/414=52, ~1995=30, 1162/1.7=27, 6.0/416=9 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 7.2-12.1 QG ARG 48 - HE21 GLN 391 far 0 100 0 - 7.5-51.4 HG LEU 45 - HE21 GLN 91 far 0 100 0 - 7.8-12.9 QB ALA 95 - HE21 GLN 391 far 0 99 0 - 8.0-43.8 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 8.3-11.8 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 8 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-3.9 3.5=100 HG LEU 87 - HE21 GLN 91 far 4 78 5 - 4.2-12.0 HG LEU 86 - HE21 GLN 91 far 0 71 0 - 6.7-15.1 HG LEU 87 - HE21 GLN 391 far 0 78 0 - 7.1-65.4 HG LEU 86 - HE21 GLN 391 far 0 71 0 - 8.4-65.9 HG2 GLN 91 - HE21 GLN 391 far 0 99 0 - 8.8-72.6 HG LEU 84 - HE21 GLN 91 far 0 96 0 - 8.9-16.4 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 9.4-19.8 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 73 + H MET 83 far 5 71 8 - 6.4-8.5 QD ARG 74 + H MET 83 far 2 92 3 - 5.2-11.0 HD2 ARG 70 + H MET 83 far 2 87 3 - 6.5-11.8 HD2 ARG 44 + H MET 383 far 0 65 0 - 9.8-56.5 Violated in 20 structures by 1.55 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 2 out of 5 assignments used, quality = 0.70: HD2 ARG 78 + H MET 83 OK 56 100 58 98 3.4-10.0 3.5/1077=62, 1642/1648=58, 2836/338=52, ~2812=46...(7) HE2 LYS 80 + H MET 83 OK 30 93 40 82 4.5-7.8 1044/350=49, 285/2903=45, 1054/338=24, 1029/320=13 HD2 ARG 78 - H MET 383 far 0 100 0 - 7.0-63.4 HD3 ARG 66 - H MET 83 far 0 60 0 - 7.3-14.9 HD2 ARG 66 - H MET 83 far 0 78 0 - 7.7-14.2 Violated in 13 structures by 0.56 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.99: HG2 MET 83 + H MET 83 OK 99 100 100 99 1.6-4.4 2984=56, 311/2.9=45, 1.8/2981=43, 3.3/1648=39...(16) HB2 CYS 69 - H MET 83 far 0 100 0 - 5.1-10.6 HD3 ARG 44 - H MET 83 far 0 96 0 - 9.6-14.6 Violated in 8 structures by 0.28 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 77 + H MET 83 far 0 100 0 - 6.0-10.2 HB VAL 77 + H MET 383 far 0 100 0 - 7.4-58.8 Violated in 20 structures by 5.79 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 2 out of 14 assignments used, quality = 0.95: QE MET 83 + H MET 83 OK 86 87 100 99 1.8-3.9 1648=54, 3.3/1068=46, 1640/2.9=42, 3.3/2981=32...(21) QB LEU 84 + H MET 83 OK 62 100 65 95 4.0-5.2 3013/348=48, 3014=32, 4.0/356=24, 2.3/1074=24...(16) HG2 ARG 78 - H MET 83 far 5 95 5 - 3.0-9.4 QD LYS 80 - H MET 83 far 5 93 5 - 4.2-7.0 ?HB3 LEU 73 - H MET 83 far 2 28 8 - 4.7-7.4 HB2 LEU 86 - H MET 83 far 0 98 0 - 4.8-8.0 HG2 ARG 70 - H MET 83 far 0 97 0 - 6.2-10.0 HG2 ARG 78 - H MET 383 far 0 95 0 - 6.9-61.8 HG LEU 89 - H MET 83 far 0 73 0 - 7.5-12.5 HB2 LEU 86 - H MET 383 far 0 98 0 - 7.6-60.4 QE MET 83 - H MET 383 far 0 87 0 - 8.4-31.4 QB ARG 48 - H MET 383 far 0 65 0 - 8.8-45.8 HB2 ARG 108 - H MET 83 far 0 99 0 - 9.2-30.8 Violated in 9 structures by 0.17 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 73 + H MET 83 OK 93 93 100 100 3.6-5.0 1784/2.9=82, 3.1/1075=66, 2937/1648=65, 2964/4.0=59...(17) QD2 LEU 73 - H MET 383 far 2 93 3 - 6.3-30.2 Violated in 1 structures by 0.00 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 3.9-5.4 2.1/1072=81, 1924/2.9=78, 3.1/1075=70, 1635/1648=67...(18) ?HB3 LEU 73 + H MET 83 OK 27 39 83 86 4.7-7.4 1081/348=21, 2969/4.0=20, 2963/4.0=20, 1777/1072=20...(12) QD1 LEU 73 - H MET 383 far 0 99 0 - 8.2-31.4 QD2 LEU 62 - H MET 83 far 0 96 0 - 8.9-11.4 HB3 ARG 44 - H MET 383 far 0 81 0 - 9.8-57.2 HB3 ARG 44 - H MET 83 far 0 81 0 - 10.0-14.8 Violated in 2 structures by 0.05 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 84 + H MET 83 OK 99 99 100 100 2.2-4.1 3025/348=71, 2.3/3014=54, 1636/1648=48, 3004/4.0=43...(17) ?HB3 LEU 73 + H MET 83 OK 41 95 45 95 4.7-7.4 2974/2.9=62, 1636/1648=28, 2948/1068=23, 2962/4.0=22...(12) QD1 LEU 87 + H MET 83 OK 38 99 40 95 4.2-8.2 3133/1072=41, 3097/353=41, 3115/1073=31, 3123/6.3=28...(12) QD2 LEU 89 - H MET 83 far 0 100 0 - 7.0-10.7 QD1 LEU 87 - H MET 383 far 0 99 0 - 8.2-30.2 QD2 LEU 45 - H MET 383 far 0 100 0 - 8.3-36.3 QD1 LEU 65 - H MET 83 far 0 83 0 - 9.1-11.8 Violated in 1 structures by 0.00 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.80: ?HB3 LEU 73 + H MET 83 OK 80 100 80 100 4.7-7.4 1894/1072=73, 1895/1073=58, 1898/2981=55, 2961/1068=48...(10) QD1 LEU 93 - H MET 83 far 0 73 0 - 9.1-15.6 QD2 LEU 68 - H MET 83 far 0 97 0 - 9.3-14.4 Violated in 17 structures by 1.01 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 2 out of 4 assignments used, quality = 0.94: HB2 LEU 73 + H MET 83 OK 86 93 93 100 4.5-6.3 1.8/1075=80, 3.1/1072=64, ~2974=62, 3.1/1073=48...(12) ?HB3 LEU 73 + H MET 83 OK 59 91 80 81 4.7-7.4 1781/1072=54, 1920/1073=28, 1903/2981=28, 1902/1648=15 HB2 LEU 73 - H MET 383 far 0 93 0 - 9.4-56.7 Violated in 11 structures by 0.21 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.50: HB3 ARG 78 + H MET 83 OK 50 97 58 88 3.2-7.4 1645/1648=47, 4.6/320=35, 2823/1068=34, 3.5/1067=25...(8) ?HB3 LEU 73 - H MET 83 poor 11 57 38 52 4.7-7.4 2946/1068=26, 2953/2981=20, 1645/1648=17 HG3 ARG 70 - H MET 83 far 0 97 0 - 5.9-10.8 QG ARG 108 - H MET 83 far 0 97 0 - 5.9-27.3 HB3 ARG 78 - H MET 383 far 0 97 0 - 8.1-61.9 Violated in 19 structures by 1.58 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 7 assignments used, quality = 0.93: HB2 MET 83 + H LEU 84 OK 93 95 100 99 1.8-4.1 4.1=57, 4.0/348=39, 3004/3025=35, 1093/361=30...(22) HG3 GLU 81 - H LEU 84 poor 19 95 20 - 3.9-7.1 HG3 GLU 113 - H LEU 84 far 0 89 0 - 6.5-27.3 HB VAL 77 - H LEU 84 far 0 90 0 - 7.3-12.0 HB VAL 77 - H LEU 384 far 0 90 0 - 7.9-58.7 HG3 GLU 113 - H LEU 384 far 0 89 0 - 8.2-55.7 HB2 MET 83 - H LEU 384 far 0 95 0 - 8.4-58.5 Violated in 6 structures by 0.11 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 2 out of 15 assignments used, quality = 0.99: QB LEU 84 + H LEU 84 OK 97 99 100 98 2.2-3.0 3013=61, 2.3/3025=42, 2.5/3022=36, 1087/355=31...(20) QE MET 83 + H LEU 84 OK 71 97 80 92 2.2-4.9 1647=27, 1636/3025=26, 1640/3.6=26, 1648/353=25...(17) ?HB3 LEU 73 - H LEU 84 poor 7 27 25 - 3.6-5.9 HG2 ARG 70 - H LEU 84 far 0 87 0 - 4.3-8.1 HB2 LEU 86 - H LEU 84 far 0 100 0 - 4.8-7.4 QD LYS 80 - H LEU 84 far 0 81 0 - 4.9-7.5 HG2 ARG 78 - H LEU 84 far 0 99 0 - 5.3-10.2 HG2 ARG 78 - H LEU 384 far 0 99 0 - 7.3-61.6 HB2 LEU 86 - H LEU 384 far 0 100 0 - 7.9-60.4 QB ARG 48 - H LEU 384 far 0 83 0 - 8.1-46.4 HB2 ARG 108 - H LEU 84 far 0 100 0 - 8.5-30.0 QE MET 83 - H LEU 384 far 0 97 0 - 9.0-31.3 HB2 LEU 62 - H LEU 84 far 0 97 0 - 9.6-13.9 HG3 PRO 109 - H LEU 84 far 0 93 0 - 9.9-28.3 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 8 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.4-2.4 3025=99, 2.3/3013=64, 2.1/3022=59, 816/3.0=40...(20) QD1 LEU 87 + H LEU 84 OK 71 100 73 97 3.1-6.0 3123/3.0=52, 3097=32, 3117/3013=31, ~3124=23...(19) ?HB3 LEU 73 + H LEU 84 OK 42 95 55 80 3.6-5.9 2974/3.6=26, 2962/4.1=15, 1636/1647=15, 2968/1078=15...(12) QD2 LEU 89 - H LEU 84 far 0 100 0 - 5.8-9.9 QD1 LEU 65 - H LEU 84 far 0 95 0 - 7.2-9.8 QD1 LEU 87 - H LEU 384 far 0 100 0 - 8.4-31.3 QD2 LEU 45 - H LEU 384 far 0 97 0 - 9.0-36.9 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 = 0.99: QD1 LEU 73 + H LEU 84 OK 99 99 100 100 1.9-4.1 2997/3025=83, 2993/3022=77, 1923/3.0=75, 2.1/1082=70...(23) ?HB3 LEU 73 + H LEU 84 OK 31 39 95 85 3.6-5.9 2969/1078=20, 2940/3.0=20, 2963/4.1=19, 1777/1082=19...(11) QD2 LEU 62 - H LEU 84 far 0 96 0 - 7.4-9.4 HB3 ARG 44 - H LEU 84 far 0 81 0 - 8.1-12.2 QD1 LEU 73 - H LEU 384 far 0 99 0 - 8.2-31.4 HB3 ARG 44 - H LEU 384 far 0 81 0 - 8.8-58.0 Violated in 0 structures by 0.00 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 99 99 100 100 2.6-4.5 3067/3025=91, 2938/3013=84, 1784/3.6=82, 1072/348=70...(22) QD2 LEU 73 - H LEU 384 far 5 99 5 - 5.7-30.2 Violated in 0 structures by 0.00 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 1 out of 5 assignments used, quality = 0.25: HG3 GLU 81 + H GLU 85 OK 25 65 48 81 2.9-6.7 3.0/1086=48, 1.8/1085=17, 3028/3024=16, 3000/1087=15...(10) HB2 MET 83 - H GLU 85 poor 18 65 28 - 3.8-6.1 HB VAL 77 - H GLU 85 far 0 100 0 - 6.3-13.5 HB VAL 77 - H GLU 385 far 0 100 0 - 6.9-59.2 HB2 MET 83 - H GLU 385 far 0 65 0 - 8.0-58.9 Violated in 19 structures by 2.13 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.31: HB VAL 88 + H GLU 85 OK 31 95 40 82 3.7-7.2 2.1/1089=31, ~3151=21, ~3032=21, 3001/1087=17...(11) HB2 LEU 87 - H GLU 85 far 2 98 3 - 4.5-7.6 Violated in 20 structures by 1.93 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 2 out of 8 assignments used, quality = 0.77: HG2 GLU 85 + H GLU 85 OK 70 78 100 90 1.9-4.2 326/3.0=38, 1.8/3037=31, 3040=27, ~1389=24...(12) HG2 GLU 81 + H GLU 85 OK 23 100 25 91 3.0-7.8 1.8/1083=68, 3.0/1086=46, 4.0/2916=12, 3029/3024=11...(9) HG2 GLU 76 - H GLU 85 far 0 71 0 - 6.8-14.9 QG GLN 105 - H GLU 85 far 0 96 0 - 7.4-21.3 QG GLN 107 - H GLU 85 far 0 68 0 - 7.8-25.7 HG2 GLU 114 - H GLU 85 far 0 78 0 - 7.9-24.4 HG2 GLU 114 - H GLU 385 far 0 78 0 - 8.3-55.0 HG2 GLU 76 - H GLU 385 far 0 71 0 - 9.2-56.5 Violated in 4 structures by 0.06 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 13 assignments used, quality = 0.00: HB2 GLU 81 - H GLU 85 poor 17 97 23 80 3.1-7.2 3.0/1083=54, 3.0/2916=18, 6.6/385=14, 3.0/1085=13...(8) QB GLN 82 - H GLU 85 far 12 100 13 - 3.5-5.5 QG PRO 75 - H GLU 85 far 5 90 5 - 4.0-10.1 QB GLU 76 - H GLU 85 far 0 96 0 - 4.9-13.1 QB ARG 70 - H GLU 85 far 0 73 0 - 5.3-10.3 QG PRO 75 - H GLU 385 far 0 90 0 - 6.4-41.8 HG LEU 93 - H GLU 85 far 0 99 0 - 6.6-14.0 HB2 GLU 113 - H GLU 85 far 0 93 0 - 6.7-26.7 HB2 GLU 113 - H GLU 385 far 0 93 0 - 7.4-60.9 QB GLN 82 - H GLU 385 far 0 100 0 - 8.2-45.5 HB2 PRO 109 - H GLU 385 far 0 96 0 - 9.0-56.5 QB GLU 76 - H GLU 385 far 0 96 0 - 9.7-40.1 QB ARG 123 - H GLU 85 far 0 60 0 - 9.9-23.7 Violated in 19 structures by 1.02 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 19 assignments used, quality = 0.92: QB LEU 84 + H GLU 85 OK 92 93 100 98 1.9-3.4 4.0=52, 3.3/355=43, 2.3/3024=40, 2.5/3021=38...(19) HB2 LEU 86 - H GLU 85 far 17 100 18 - 4.2-6.3 QE MET 83 - H GLU 85 far 10 100 10 - 4.4-6.7 QD LYS 80 - H GLU 85 far 0 63 0 - 4.9-8.8 HG2 ARG 78 - H GLU 85 far 0 100 0 - 5.6-12.0 HG2 ARG 78 - H GLU 385 far 0 100 0 - 6.0-62.1 HG2 ARG 70 - H GLU 85 far 0 71 0 - 6.4-10.1 QB ARG 48 - H GLU 385 far 0 95 0 - 6.8-45.0 HB3 ARG 74 - H GLU 85 far 0 63 0 - 7.4-12.7 HG3 PRO 109 - H GLU 85 far 0 81 0 - 7.7-26.2 QE MET 83 - H GLU 385 far 0 100 0 - 8.3-31.7 HB2 LEU 62 - H GLU 85 far 0 89 0 - 8.3-13.5 HG3 PRO 109 - H GLU 385 far 0 81 0 - 8.9-57.1 HB2 LEU 86 - H GLU 385 far 0 100 0 - 9.3-60.8 HB3 GLU 41 - H GLU 385 far 0 68 0 - 9.5-55.8 HB2 ARG 108 - H GLU 85 far 0 99 0 - 9.6-27.7 HB2 LEU 45 - H GLU 385 far 0 93 0 - 9.6-59.4 Violated in 2 structures by 0.01 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.19 A): 2 out of 7 assignments used, quality = 0.99: HB3 LEU 86 + H GLU 85 OK 95 96 100 100 4.3-6.4 3.2/358=91, 4.1/357=65, 6.8=45, 3.1/1090=44...(11) HB3 LEU 89 + H GLU 85 OK 81 99 85 97 2.9-6.7 5.7/1089=47, 1886/5.8=46, 7.1/1084=37, 1096/360=30...(11) ?HB3 LEU 73 - H GLU 85 far 11 85 13 - 6.1-7.9 HB3 LEU 62 - H GLU 85 far 0 96 0 - 7.0-12.2 HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.1-11.8 HB3 LEU 86 - H GLU 385 far 0 96 0 - 9.4-60.2 Violated in 3 structures by 0.03 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.97: QG2 VAL 88 + H GLU 85 OK 97 100 98 100 2.8-5.1 2.1/1084=98, 3151/3.0=81, ~3032=50, ~3033=38...(14) ?HB3 LEU 73 - H GLU 85 far 2 99 3 - 6.1-7.9 QG1 VAL 119 - H GLU 85 far 0 83 0 - 8.3-14.8 Violated in 4 structures by 0.14 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 2 out of 12 assignments used, quality = 0.97: QD2 LEU 86 + H GLU 85 OK 89 100 90 99 2.5-6.0 3077/360=69, 4.7/357=42, 827/5.8=41, 3030/5.0=32...(14) QG1 VAL 88 + H GLU 85 OK 72 90 80 100 3.5-6.9 2.1/1084=96, 2.1/1089=69, ~3151=47, 3032/3.0=39...(12) QG1 VAL 77 - H GLU 85 far 5 96 5 - 4.2-12.6 QG1 VAL 77 - H GLU 385 far 2 96 3 - 5.0-31.1 QG2 VAL 77 - H GLU 85 far 0 100 0 - 6.0-10.7 QG2 VAL 77 - H GLU 385 far 0 100 0 - 6.0-31.2 QD2 LEU 86 - H GLU 385 far 0 100 0 - 6.1-32.2 QQG VAL 104 - H GLU 85 far 0 85 0 - 6.7-17.1 QD2 LEU 122 - H GLU 85 far 0 76 0 - 9.1-20.9 QD2 LEU 118 - H GLU 85 far 0 73 0 - 9.3-16.0 Violated in 3 structures by 0.03 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 3.93 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 1.7-4.4 3024=87, 2.3/1087=83, 2.1/3021=63, 3025/355=63...(19) QD1 LEU 87 + H GLU 85 OK 67 100 68 99 3.0-6.9 3123/3.6=59, 1104/357=43, 3117/1087=39, 3097/355=33...(21) QD2 LEU 89 - H GLU 85 far 17 100 18 - 4.0-7.9 QD1 LEU 65 - H GLU 85 far 0 95 0 - 6.6-9.3 QD2 LEU 45 - H GLU 385 far 0 97 0 - 8.0-35.5 QD1 LEU 87 - H GLU 385 far 0 100 0 - 8.9-29.9 Violated in 4 structures by 0.01 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 2 out of 3 assignments used, quality = 0.77: HB2 LEU 87 + H LEU 86 OK 64 100 65 99 3.6-6.0 4.0/359=49, 3.1/1097=43, 3.0/377=36, 3052/3077=35...(20) HB VAL 88 + H LEU 86 OK 36 99 40 92 4.3-7.2 1084/360=58, 4.0/362=37, 1110/359=22, 3001/3009=21...(11) HB2 LEU 87 - H LEU 386 far 0 100 0 - 9.9-61.7 Violated in 19 structures by 0.76 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 1 out of 7 assignments used, quality = 0.52: HB2 MET 83 + H LEU 86 OK 52 95 58 95 4.3-6.4 3.0/382=52, 1078/361=38, 2970/1101=28, 3004/3023=27...(13) HG3 GLU 81 - H LEU 86 far 2 95 3 - 5.2-9.5 HB2 MET 83 - H LEU 386 far 0 95 0 - 5.9-61.8 HB VAL 77 - H LEU 86 far 0 90 0 - 6.0-14.3 HB VAL 77 - H LEU 386 far 0 90 0 - 6.1-62.1 HG3 GLU 113 - H LEU 86 far 0 89 0 - 7.6-23.7 HG3 GLU 113 - H LEU 386 far 0 89 0 - 9.1-56.6 Violated in 20 structures by 1.54 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 10 assignments used, quality = 0.00: QB GLN 82 + H LEU 86 far 16 89 18 - 4.3-7.1 QG PRO 75 + H LEU 86 far 7 100 8 - 4.6-11.1 QG PRO 75 + H LEU 386 far 2 100 3 - 4.3-43.8 QB GLU 76 + H LEU 86 far 2 98 3 - 4.7-13.7 QB ARG 70 + H LEU 86 far 0 100 0 - 6.3-11.0 QB GLN 82 + H LEU 386 far 0 89 0 - 7.6-44.1 QB GLU 76 + H LEU 386 far 0 98 0 - 7.7-42.6 HG LEU 93 + H LEU 86 far 0 92 0 - 8.1-13.1 QB ARG 123 + H LEU 86 far 0 99 0 - 8.9-24.0 HB2 PRO 109 + H LEU 386 far 0 98 0 - 9.9-55.1 Violated in 20 structures by 1.59 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 3 out of 20 assignments used, quality = 0.97: HB2 LEU 86 + H LEU 86 OK 86 87 100 99 2.0-3.6 3.2=76, 2.9/3075=37, 3.1/3077=35, 3.1/1099=33...(23) HG LEU 86 + H LEU 86 OK 68 76 93 97 1.4-4.5 2.1/3077=44, 3075=43, 2.1/1099=41, 342/3.2=34...(18) QB LEU 84 + H LEU 86 OK 35 65 58 94 3.9-4.7 1087/360=31, 2.5/383=28, 3009=28, 2.3/3023=24...(16) HG LEU 87 - H LEU 86 poor 14 68 20 - 3.5-6.2 QE MET 83 - H LEU 86 far 2 98 3 - 3.6-7.0 QB ARG 48 - H LEU 386 far 0 100 0 - 4.5-45.7 HG2 ARG 78 - H LEU 86 far 0 93 0 - 4.6-13.8 HG2 ARG 78 - H LEU 386 far 0 93 0 - 5.5-63.1 HB3 ARG 74 - H LEU 86 far 0 92 0 - 5.6-13.1 QE MET 83 - H LEU 386 far 0 98 0 - 6.6-34.1 HG LEU 86 - H LEU 386 far 0 76 0 - 7.2-61.0 HB2 LEU 45 - H LEU 386 far 0 65 0 - 7.8-60.1 HB3 GLU 41 - H LEU 386 far 0 95 0 - 8.0-56.5 HB2 ARG 108 - H LEU 86 far 0 85 0 - 8.1-26.0 QB ARG 48 - H LEU 86 far 0 100 0 - 8.1-12.5 HB3 ARG 74 - H LEU 386 far 0 92 0 - 8.2-57.5 HG LEU 87 - H LEU 386 far 0 68 0 - 8.8-59.0 HB2 LEU 86 - H LEU 386 far 0 87 0 - 9.2-63.6 HB3 GLU 41 - H LEU 86 far 0 95 0 - 9.3-17.7 QB LEU 84 - H LEU 386 far 0 65 0 - 9.9-43.1 Violated in 4 structures by 0.02 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 2 out of 7 assignments used, quality = 0.98: HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.1-3.6 3.2=100 HB3 LEU 89 + H LEU 86 OK 51 99 63 82 4.1-5.7 1886/3.0=41, ~1888=28, 1108/359=18, 1088/360=14...(11) ?HB3 LEU 73 - H LEU 386 far 2 85 3 - 4.7-59.7 HB3 LEU 65 - H LEU 86 far 0 76 0 - 7.5-11.8 HB3 LEU 62 - H LEU 86 far 0 96 0 - 8.5-13.3 HB3 LEU 86 - H LEU 386 far 0 96 0 - 8.8-63.0 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.56 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 87 + H LEU 86 OK 99 99 100 100 2.7-5.6 1106/359=73, 3134/1101=65, 847/377=52, 3093/362=50...(20) ?HB3 LEU 73 - H LEU 386 far 2 100 3 - 4.7-59.7 ?HB3 LEU 73 - H LEU 86 far 2 100 3 - 5.5-7.9 QD2 LEU 87 - H LEU 386 far 0 99 0 - 7.0-32.9 QD2 LEU 68 - H LEU 86 far 0 73 0 - 7.6-12.2 HG LEU 65 - H LEU 86 far 0 92 0 - 8.4-12.2 Violated in 7 structures by 0.15 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 11 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.3-3.9 3077=100, 2.1/3075=70, 827/3.0=70, 2.1/1099=66...(24) QG1 VAL 88 - H LEU 86 far 7 90 8 - 3.8-7.0 QG2 VAL 77 - H LEU 386 far 5 100 5 - 4.9-33.6 ?HB3 LEU 73 - H LEU 386 far 2 100 3 - 4.7-59.7 QG1 VAL 77 - H LEU 386 far 2 96 3 - 3.8-33.5 QD2 LEU 86 - H LEU 386 far 0 100 0 - 5.5-34.6 QG2 VAL 77 - H LEU 86 far 0 100 0 - 5.7-12.1 QG1 VAL 77 - H LEU 86 far 0 96 0 - 6.1-13.3 QQG VAL 104 - H LEU 86 far 0 85 0 - 8.3-16.9 QD2 LEU 122 - H LEU 86 far 0 76 0 - 8.5-21.4 Violated in 4 structures by 0.04 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 1.9-4.3 3080=96, 2.1/3075=73, 2.1/3077=72, 3055/3.2=55...(24) ?HB3 LEU 73 - H LEU 386 far 2 91 3 - 4.7-59.7 QD1 LEU 86 - H LEU 386 far 0 97 0 - 6.2-33.9 Violated in 14 structures by 0.20 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 1 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 86 OK 99 99 100 100 3.4-5.2 2.1/1101=95, 1927/359=67, 1924/382=65, 2997/3023=65...(21) ?HB3 LEU 73 - H LEU 86 poor 11 40 28 - 5.5-7.9 HB3 ARG 44 - H LEU 386 far 5 99 5 - 5.1-57.2 QD1 LEU 73 - H LEU 386 far 2 99 3 - 6.5-34.0 ?HB3 LEU 73 - H LEU 386 far 1 40 3 - 4.7-59.7 QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.4-9.1 HB3 ARG 44 - H LEU 86 far 0 99 0 - 7.5-11.6 Violated in 2 structures by 0.01 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 3.4-4.7 3068/3080=67, 1102/359=52, 1784/382=50, 3065/3.2=50...(20) QD2 LEU 73 - H LEU 386 far 5 100 5 - 4.1-32.9 Violated in 10 structures by 0.12 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H LEU 87 OK 100 100 100 100 2.6-4.6 1788=82, 3134/1106=70, 3133/1104=68, 1101/359=65...(13) QD2 LEU 73 - H LEU 387 far 5 100 5 - 4.4-33.4 Violated in 4 structures by 0.02 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 73 + H LEU 87 OK 100 100 100 100 2.8-4.8 1927=89, 2.1/1102=83, 3115/1104=76, 3110/1106=71...(15) HB3 ARG 44 - H LEU 87 poor 8 93 25 35 5.4-9.7 3130/4.0=11, 3110/1106=11, 3125/3100=10, 3115/1104=6 ?HB3 LEU 73 - H LEU 87 far 5 39 13 - 4.7-7.7 HB3 ARG 44 - H LEU 387 far 2 93 3 - 4.8-59.1 QD2 LEU 62 - H LEU 87 far 0 100 0 - 6.6-7.8 QD1 LEU 73 - H LEU 387 far 0 100 0 - 6.7-34.6 Violated in 1 structures by 0.02 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 10 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.4-4.2 3096=75, 2.1/3091=62, 2.1/3100=58, 348/3.0=48...(25) QD1 LEU 84 - H LEU 87 poor 20 99 20 - 4.4-5.9 QD2 LEU 89 - H LEU 87 far 2 100 3 - 4.0-7.3 ?HB3 LEU 73 - H LEU 87 far 2 95 3 - 4.7-7.7 QD1 LEU 65 - H LEU 87 far 0 83 0 - 5.9-7.8 QD1 LEU 87 - H LEU 387 far 0 99 0 - 6.5-32.9 QD2 LEU 45 - H LEU 387 far 0 100 0 - 8.3-37.7 QD1 LEU 84 - H LEU 387 far 0 99 0 - 9.2-33.8 QD2 LEU 45 - H LEU 87 far 0 100 0 - 9.2-13.1 Violated in 6 structures by 0.14 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 2 out of 12 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.5-3.9 827/3.6=70, 4.7=63, 3049/1104=63, 3077/359=63...(16) QG1 VAL 88 + H LEU 87 OK 51 76 68 100 3.0-5.7 2.1/1107=68, 3.2/376=59, 3.9/364=56, 4.3/366=38...(18) ?HB3 LEU 73 - H LEU 87 far 5 100 5 - 4.7-7.7 ?HB3 LEU 73 - H LEU 387 far 2 100 3 - 5.0-60.3 QG1 VAL 77 - H LEU 387 far 2 85 3 - 5.6-33.9 QG2 VAL 77 - H LEU 87 far 0 100 0 - 6.1-12.1 QD2 LEU 86 - H LEU 387 far 0 99 0 - 6.4-35.1 QG2 VAL 77 - H LEU 387 far 0 100 0 - 6.5-34.0 QG1 VAL 77 - H LEU 87 far 0 85 0 - 7.2-14.0 QQG VAL 104 - H LEU 87 far 0 96 0 - 8.1-16.7 QD2 LEU 122 - H LEU 87 far 0 90 0 - 8.3-20.6 QD1 LEU 122 - H LEU 87 far 0 92 0 - 9.9-18.1 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 5 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.4-4.0 3091=97, 2.1/1104=74, 847/3.0=66, 2.1/3100=65...(23) QD2 LEU 87 - H LEU 387 far 2 100 3 - 4.7-33.4 ?HB3 LEU 73 - H LEU 87 far 2 100 3 - 4.7-7.7 ?HB3 LEU 73 - H LEU 387 far 2 100 3 - 5.0-60.3 HG LEU 65 - H LEU 87 far 0 78 0 - 6.6-9.9 Violated in 3 structures by 0.03 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.87: QG2 VAL 88 + H LEU 87 OK 87 87 100 100 2.8-4.6 3.2/376=64, 3161/364=61, 4.3/366=42, 2.1/1110=34...(19) ?HB3 LEU 73 - H LEU 87 far 5 99 5 - 4.7-7.7 ?HB3 LEU 73 - H LEU 387 far 2 99 3 - 5.0-60.3 QG1 VAL 119 - H LEU 87 far 0 100 0 - 7.9-13.6 Violated in 3 structures by 0.11 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 2.0-4.3 4.1=96, 3.2/359=70, 2.9/3076=53, 3.1/1105=39...(19) HB3 LEU 89 + H LEU 87 OK 71 100 75 95 3.9-5.8 1886/3.6=46, 1131/366=44, 5.7/1107=29, 6.3/376=25...(13) ?HB3 LEU 73 - H LEU 87 far 4 85 5 - 4.7-7.7 ?HB3 LEU 73 - H LEU 387 far 2 85 3 - 5.0-60.3 HB3 LEU 65 - H LEU 87 far 0 90 0 - 5.8-9.7 HB3 LEU 62 - H LEU 87 far 0 85 0 - 8.4-12.3 HB3 LEU 86 - H LEU 387 far 0 100 0 - 9.3-63.7 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 19 assignments used, quality = 0.98: HB2 LEU 86 + H LEU 87 OK 83 87 100 96 2.3-4.3 3.2/359=42, 4.1=42, 2.9/3076=29, 1.8/1108=24...(18) HG LEU 87 + H LEU 87 OK 67 68 100 98 1.9-4.1 2.1/1104=52, 2.1/3091=48, 3100=36, 3.0/1110=27...(19) HG LEU 86 + H LEU 87 OK 57 76 83 91 1.9-5.0 3075/359=29, 2.1/1105=26, 342/4.1=26, 3076=25...(14) QB LEU 84 + H LEU 87 OK 32 65 58 86 3.9-5.1 2.5/3017=27, 1087/357=23, 3011=23, 3009/359=22...(14) QB ARG 48 - H LEU 387 far 3 100 3 - 4.5-47.4 QE MET 83 - H LEU 87 far 2 98 3 - 4.0-8.2 HB3 ARG 74 - H LEU 87 far 2 92 3 - 4.0-13.5 HG2 ARG 78 - H LEU 87 far 0 93 0 - 6.2-13.9 HG LEU 87 - H LEU 387 far 0 68 0 - 6.5-59.7 QB ARG 48 - H LEU 87 far 0 100 0 - 7.1-10.4 HB3 ARG 74 - H LEU 387 far 0 92 0 - 7.8-58.1 HG LEU 86 - H LEU 387 far 0 76 0 - 7.9-61.7 QE MET 83 - H LEU 387 far 0 98 0 - 8.0-34.4 HG2 ARG 78 - H LEU 387 far 0 93 0 - 8.1-62.1 HB3 GLU 41 - H LEU 87 far 0 95 0 - 8.3-16.1 HB2 LEU 86 - H LEU 387 far 0 87 0 - 8.6-64.3 HB2 ARG 108 - H LEU 87 far 0 85 0 - 9.2-25.6 HB2 LEU 45 - H LEU 387 far 0 65 0 - 9.3-62.1 HB3 GLU 41 - H LEU 387 far 0 95 0 - 9.9-58.5 Violated in 3 structures by 0.02 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 87 + H LEU 87 OK 99 100 100 100 2.1-3.3 4.0=59, 3.1/1104=49, 3.1/1106=46, 3.0/3100=45...(23) HB VAL 88 + H LEU 87 OK 60 100 63 97 3.8-5.8 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 - 8.4-62.3 QB GLN 107 - H LEU 87 far 0 73 0 - 10.0-24.3 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 2.1-2.5 2.9=98, 1725/431=28, 3.6/445=27, 3232/3241=17...(18) QG ARG 48 - H ALA 95 far 0 100 0 - 5.3-9.7 QB ALA 95 - H ALA 395 far 0 100 0 - 8.2-45.1 QG ARG 48 - H ALA 395 far 0 100 0 - 8.4-49.4 QG ARG 66 - H ALA 95 far 0 78 0 - 9.0-13.2 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 2 assignments used, quality = 0.99: QD2 LEU 96 + H ALA 95 OK 99 99 100 100 2.3-6.0 2.1/1113=80, 3311/1111=74, 1189/445=53, 1749/1114=47...(16) QD2 LEU 96 - H ALA 395 far 0 99 0 - 6.7-42.2 Violated in 14 structures by 0.28 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.81: QD1 LEU 96 + H ALA 95 OK 81 81 100 100 3.6-5.8 2.1/1112=70, 1181/431=48, 768/439=47, 5.6/1111=46...(23) QD1 LEU 96 - H ALA 395 far 0 81 0 - 7.3-41.1 Violated in 17 structures by 0.74 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 3 assignments used, quality = 1.00: QB TYR 52 + H ALA 95 OK 100 100 100 100 3.2-4.7 1713/1111=89, ~246=61, 1749/1112=59, ~1727=44...(9) HB2 ASP 120 - H ALA 95 far 4 73 5 - 4.8-15.9 QB TYR 52 - H ALA 395 far 2 100 3 - 6.1-54.8 Violated in 0 structures by 0.00 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 108 + H ALA 95 far 0 100 0 - 9.1-18.2 Violated in 20 structures by 10.00 A. Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.80: HB3 CYS 69 + H VAL 88 OK 73 99 100 74 2.2-5.1 2557/1121=51, 2562/3.9=23, 2560/3098=16, 2541/3821=11...(6) HG2 PRO 112 + H VAL 88 OK 25 78 33 98 4.2-24.9 1129/401=60, 3149/1121=52, 3789/2768=44, 1.8/3814=25...(12) HG2 PRO 112 - H VAL 388 far 4 78 5 - 4.4-60.3 HG2 GLN 59 - H VAL 388 far 0 96 0 - 9.1-61.0 Violated in 5 structures by 0.04 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 1.8-4.1 1.8/1119=49, 3107=37, 4.0/369=31, 3.1/3093=29...(20) HB VAL 88 + H VAL 88 OK 97 99 100 98 2.1-3.6 2.1/1121=59, 4.0=49, 2.1/2768=47, 1130/401=27...(17) HB2 LEU 87 - H VAL 388 far 0 100 0 - 9.7-61.3 Violated in 1 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 3 out of 16 assignments used, quality = 0.98: HG LEU 87 + H VAL 88 OK 95 96 100 100 1.5-4.6 3.0/1119=57, 2.1/3093=54, 2.1/3098=49, 3.0/3107=48...(18) HG3 PRO 112 + H VAL 88 OK 34 71 55 88 4.2-26.1 3777/2768=34, 3778/1121=31, 3813/365=26, 2.3/3808=16...(11) HG LEU 86 + H VAL 88 OK 23 98 25 95 3.6-6.9 3075/362=41, 3076/369=40, 2.1/1122=28, 342/6.8=17...(17) HG LEU 84 - H VAL 88 poor 20 78 30 85 4.1-7.2 2.5/3015=33, 3.7/3020=31, ~3138=25, 2.1/1123=16...(10) QE MET 83 - H VAL 88 far 2 76 3 - 4.7-8.7 HG3 PRO 112 - H VAL 388 far 0 71 0 - 5.4-61.4 HB3 ARG 74 - H VAL 88 far 0 100 0 - 6.0-14.1 QB ARG 48 - H VAL 388 far 0 93 0 - 6.4-47.9 QB ARG 48 - H VAL 88 far 0 93 0 - 7.4-10.0 HG LEU 87 - H VAL 388 far 0 96 0 - 8.0-59.9 HG2 ARG 78 - H VAL 88 far 0 63 0 - 8.2-15.0 HG2 ARG 78 - H VAL 388 far 0 63 0 - 9.3-62.3 HB3 ARG 74 - H VAL 388 far 0 100 0 - 9.5-56.8 HG LEU 86 - H VAL 388 far 0 98 0 - 9.6-60.6 HB3 GLU 41 - H VAL 88 far 0 100 0 - 9.7-16.9 QE MET 83 - H VAL 388 far 0 76 0 - 9.7-33.5 Violated in 7 structures by 0.07 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 8 assignments used, quality = 0.71: HB3 LEU 87 + H VAL 88 OK 71 71 100 100 2.2-4.0 4.4=63, 1.8/3107=61, 4.0/369=47, 3.1/3093=46...(18) HG LEU 89 - H VAL 88 far 13 89 15 - 4.4-7.6 HB2 ARG 78 - H VAL 88 far 0 96 0 - 7.6-15.1 QD LYS 80 - H VAL 88 far 0 65 0 - 7.9-11.4 HB3 LEU 87 - H VAL 388 far 0 71 0 - 7.9-61.9 HB3 ARG 108 - H VAL 88 far 0 100 0 - 9.4-25.6 Violated in 5 structures by 0.02 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 3 out of 6 assignments used, quality = 1.00: HB3 LEU 89 + H VAL 88 OK 99 99 100 100 4.2-5.7 1131/401=71, 1146/405=50, 5.7/1121=43, 5.7/2768=40...(18) HB3 LEU 65 + H VAL 88 OK 60 97 70 88 3.5-7.7 2364/3.9=59, ~3140=31, 3.1/1123=21, 5.8/2448=19...(9) HB3 LEU 86 + H VAL 88 OK 50 100 50 100 4.2-7.1 4.1/369=64, 3.2/362=63, 5.6/372=40, 6.0/1119=37...(16) HB3 LEU 62 - H VAL 88 far 0 71 0 - 6.5-10.1 Violated in 5 structures by 0.03 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + H VAL 88 OK 100 100 100 100 1.5-2.5 3161=89, 676/3.0=54, 2.1/2768=53, 2.1/3160=46...(25) QG1 VAL 119 - H VAL 88 far 0 95 0 - 6.9-12.6 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 11 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 1.9-3.8 2768=96, 2.1/1121=79, 2.1/3160=59, 3166/365=43...(26) QD2 LEU 86 + H VAL 88 OK 65 81 85 96 2.6-5.6 4.7/369=36, 4.5/362=31, 3052/4.4=31, 3049/3098=30...(17) QD1 LEU 93 - H VAL 88 far 0 73 0 - 6.4-10.5 QG1 VAL 77 - H VAL 388 far 0 99 0 - 7.0-32.7 QG1 VAL 77 - H VAL 88 far 0 99 0 - 7.1-15.3 QG2 VAL 77 - H VAL 388 far 0 71 0 - 7.1-32.9 QG2 VAL 77 - H VAL 88 far 0 71 0 - 7.9-13.3 QD2 LEU 86 - H VAL 388 far 0 81 0 - 8.0-34.2 QD1 LEU 118 - H VAL 88 far 0 81 0 - 9.7-16.4 Violated in 1 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.4-3.9 3098=61, 3.1/1119=59, 2.1/3093=58, 1104/369=57...(29) QD1 LEU 65 + H VAL 88 OK 62 95 83 80 4.0-5.6 ~3140=28, 292/321=17, 2361/1124=15, 1132/401=14...(14) QD1 LEU 84 + H VAL 88 OK 51 100 55 93 3.7-6.0 2.3/3015=37, 3023/362=33, 4.0/3020=32, ~3138=29...(13) QD2 LEU 89 - H VAL 88 far 17 100 18 - 4.1-6.7 QD1 LEU 87 - H VAL 388 far 0 100 0 - 8.1-33.0 QD2 LEU 45 - H VAL 88 far 0 97 0 - 9.4-12.3 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 = 1.00: QD2 LEU 62 + H VAL 88 OK 99 100 100 100 4.7-6.1 2262/2768=71, 3148/1121=51, 3177/5.9=42, 2316=41...(16) QD1 LEU 73 + H VAL 88 OK 97 100 98 100 3.7-6.1 3110/3093=66, 3115/3098=65, 1927/369=64, 1100/362=52...(17) HB3 ARG 44 - H VAL 88 poor 8 93 23 36 5.8-10.4 3130/3107=12, 3110/3093=10, 3125/3102=9, 1103/369=5 ?HB3 LEU 73 - H VAL 88 far 3 39 8 - 6.4-8.9 HB3 ARG 44 - H VAL 388 far 2 93 3 - 6.5-59.6 QD1 LEU 73 - H VAL 388 far 0 100 0 - 8.6-33.5 Violated in 1 structures by 0.02 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.42: HG2 PRO 112 + H LEU 89 OK 42 60 73 96 3.1-23.9 1.8/3813=57, 3811=30, 2.3/470=27, 3787/4.0=25...(12) HG2 PRO 112 - H LEU 389 far 3 60 5 - 2.9-63.1 HB3 CYS 69 - H LEU 89 far 2 100 3 - 5.0-7.7 HG2 GLN 59 - H LEU 389 far 0 100 0 - 6.8-63.9 HG3 GLN 64 - H LEU 89 far 0 71 0 - 9.4-12.3 Violated in 19 structures by 3.11 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 2 out of 8 assignments used, quality = 0.93: HB VAL 88 + H LEU 89 OK 89 100 100 89 1.7-4.1 4.4=39, 2.1/3166=39, 3160/401=34, 2.1/1138=24...(11) QG GLU 99 + H GLN 101 OK 34 75 50 90 3.7-5.5 1613/1677=30, 3477/3493=26, 3457/3494=25, 3475/3491=20...(13) HB2 LEU 87 - H LEU 89 far 7 100 8 - 4.0-6.4 QG GLU 99 - H GLN 401 far 2 75 3 - 4.5-58.8 QB GLN 107 - H LEU 89 far 0 73 0 - 7.0-21.7 HB2 PRO 126 - H GLN 101 far 0 81 0 - 7.3-21.3 QB GLN 107 - H GLN 101 far 0 58 0 - 8.2-12.1 QB GLN 107 - H LEU 389 far 0 73 0 - 9.1-40.3 Violated in 6 structures by 0.12 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 7 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.1-3.0 4.0=68, 3.1/3196=42, 1146/404=40, 3184/3198=38...(16) HB3 LEU 65 - H LEU 89 far 5 97 5 - 4.4-8.5 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.7-7.7 HB3 LEU 62 - H LEU 89 far 0 71 0 - 6.0-9.2 HB3 LEU 62 - H GLN 101 far 0 56 0 - 9.6-17.4 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 9 assignments used, quality = 0.69: QD1 LEU 65 + H LEU 89 OK 55 93 73 81 3.8-5.6 3790/3811=23, 1147/404=21, 792/3.0=19, 3776/3813=19...(12) QD1 LEU 87 + H LEU 89 OK 31 63 58 86 3.8-6.5 5.0/401=33, 4.6/366=29, 6.3/3088=18, 6.6/3166=14...(14) QD1 LEU 84 - H LEU 89 far 5 63 8 - 4.3-7.5 HG LEU 73 - H LEU 89 far 0 73 0 - 8.1-10.4 QD1 LEU 87 - H LEU 389 far 0 63 0 - 9.1-31.7 QD1 LEU 65 - H GLN 401 far 0 77 0 - 9.1-41.4 QD1 LEU 65 - H GLN 101 far 0 77 0 - 9.3-13.6 Violated in 18 structures by 0.47 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 89 OK 100 100 100 100 3.8-5.2 3177/3.0=74, 2262/4.3=66, 3747/3813=60, 2314=52...(16) QD1 LEU 73 + H LEU 89 OK 52 100 55 94 5.5-8.0 1927/366=52, 1124/401=29, 3148/4.3=27, 3115/7.5=27...(9) HB3 ARG 44 - H LEU 389 far 0 93 0 - 6.7-56.9 HB3 ARG 44 - H LEU 89 far 0 93 0 - 7.9-13.2 QD2 LEU 62 - H GLN 401 far 0 86 0 - 8.1-43.2 QD2 LEU 62 - H GLN 101 far 0 86 0 - 8.2-12.8 Violated in 2 structures by 0.03 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 14 assignments used, quality = 1.00: HB2 GLN 101 + H GLN 101 OK 98 99 100 99 2.1-3.5 1.8/1135=64, 3535=46, 2.9/4109=35, 2.9/4105=32...(24) HG3 GLN 101 + H GLN 101 OK 79 97 83 99 1.9-4.6 2.9/1135=46, 1.8/4109=44, 4105=38, 4089/2.9=35...(29) HB3 PRO 97 - H GLN 101 far 2 60 3 - 3.9-5.7 QB GLU 99 - H GLN 101 far 0 87 0 - 4.5-5.5 HG3 GLN 101 - H GLN 401 far 0 97 0 - 5.1-77.9 QB GLU 99 - H GLN 401 far 0 87 0 - 5.4-60.9 HB3 PRO 58 - H GLN 401 far 0 97 0 - 6.0-73.8 HB2 GLN 101 - H GLN 401 far 0 99 0 - 6.0-76.6 QB PRO 75 - H LEU 389 far 0 56 0 - 6.4-43.3 HB3 PRO 97 - H GLN 401 far 0 60 0 - 6.8-80.6 HB3 PRO 58 - H GLN 101 far 0 97 0 - 6.9-11.3 QB PRO 75 - H LEU 89 far 0 56 0 - 7.1-12.4 QG PRO 126 - H GLN 101 far 0 100 0 - 7.6-18.5 HG LEU 68 - H LEU 89 far 0 58 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.11 A): 1 out of 30 assignments used, quality = 0.70: HB3 GLN 101 + H GLN 101 OK 70 71 100 99 2.5-3.7 4.1=45, 1.8/3535=44, 2.9/4109=39, 2.9/4105=35...(24) HB2 ARG 103 - H GLN 101 far 2 83 3 - 4.6-6.1 HG LEU 93 - H LEU 89 far 2 64 3 - 4.3-9.2 HB3 GLN 101 - H GLN 401 far 0 71 0 - 4.8-77.2 HB2 LEU 65 - H LEU 89 far 0 46 0 - 5.0-8.6 HB VAL 104 - H GLN 101 far 0 97 0 - 5.1-7.9 HG LEU 93 - H GLN 101 far 0 81 0 - 5.3-11.4 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.4-6.6 QG PRO 75 - H LEU 89 far 0 81 0 - 5.9-13.3 QB ARG 70 - H LEU 89 far 0 87 0 - 6.4-12.2 HG LEU 93 - H GLN 401 far 0 81 0 - 6.5-75.0 HB2 PRO 109 - H LEU 389 far 0 75 0 - 6.6-58.3 QB GLN 82 - H LEU 89 far 0 60 0 - 6.9-9.9 QB ARG 123 - H GLN 101 far 0 100 0 - 7.0-12.0 QB ARG 123 - H LEU 89 far 0 87 0 - 7.0-20.2 HB2 ARG 103 - H GLN 401 far 0 83 0 - 7.2-73.6 HB2 PRO 109 - H GLN 101 far 0 92 0 - 7.6-15.1 HB3 PRO 98 - H LEU 389 far 0 78 0 - 7.7-72.6 HB2 PRO 109 - H LEU 89 far 0 75 0 - 7.8-20.7 QG PRO 75 - H LEU 389 far 0 81 0 - 8.0-42.0 QB GLU 76 - H LEU 89 far 0 75 0 - 8.2-17.0 HB3 PRO 126 - H GLN 101 far 0 99 0 - 8.3-22.1 HB3 PRO 98 - H GLN 401 far 0 95 0 - 8.4-83.3 HB VAL 104 - H LEU 89 far 0 82 0 - 8.4-19.2 HB VAL 104 - H GLN 401 far 0 97 0 - 8.7-73.3 HB3 GLU 60 - H LEU 389 far 0 46 0 - 9.0-67.4 HB3 GLN 101 - H LEU 89 far 0 56 0 - 9.2-16.3 HB VAL 104 - H LEU 389 far 0 82 0 - 9.4-61.8 HB3 GLN 101 - H LEU 389 far 0 56 0 - 9.4-68.8 QB GLU 76 - H LEU 389 far 0 75 0 - 9.5-40.2 Violated in 14 structures by 0.34 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 2 out of 17 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=45, 2.9/3493=31...(22) HG3 PRO 112 + H LEU 89 OK 42 86 55 89 2.7-25.0 1.8/1129=36, 3777/4.3=29, 3813=27, 3778/4.3=25...(12) HG LEU 87 - H LEU 89 far 13 84 15 - 4.4-7.6 HB ILE 100 - H GLN 401 far 5 100 5 - 4.1-78.7 HG2 ARG 103 - H GLN 101 far 5 90 5 - 4.5-8.2 HG LEU 84 - H LEU 89 far 2 87 3 - 4.5-8.7 HG3 PRO 112 - H LEU 389 far 2 86 3 - 4.7-64.2 HG2 GLN 91 - H LEU 89 far 0 64 0 - 5.1-8.3 HG LEU 86 - H LEU 89 far 0 81 0 - 5.5-7.7 HG2 ARG 103 - H GLN 401 far 0 90 0 - 5.6-72.8 HG2 ARG 123 - H GLN 101 far 0 100 0 - 6.2-11.2 HB3 ARG 74 - H LEU 89 far 0 68 0 - 6.5-16.3 HG2 ARG 123 - H LEU 89 far 0 86 0 - 8.1-21.1 HG LEU 87 - H LEU 389 far 0 84 0 - 8.9-57.6 HG2 GLN 91 - H LEU 389 far 0 64 0 - 9.3-66.2 HB3 GLU 53 - H GLN 101 far 0 68 0 - 9.9-15.6 HB3 ARG 74 - H LEU 389 far 0 68 0 - 9.9-54.9 Violated in 2 structures by 0.08 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 13 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 100 100 100 100 1.6-4.9 3493=57, 2.9/3494=56, 2.1/3489=52, 3.2/1677=49...(22) HB2 LEU 96 + H GLN 101 OK 50 63 80 99 3.7-6.3 3.2/1140=44, 3.2/1141=35, 4096/4109=32, 3.0/3367=29...(18) HG12 ILE 100 - H GLN 401 far 5 100 5 - 2.8-76.6 HB2 LEU 96 - H GLN 401 far 3 63 5 - 1.7-75.6 QG ARG 66 - H LEU 89 far 2 68 3 - 4.8-8.6 HB3 LEU 122 - H GLN 401 far 0 100 0 - 5.6-75.6 HB3 LEU 122 - H GLN 101 far 0 100 0 - 6.1-11.5 QG ARG 74 - H LEU 89 far 0 77 0 - 6.9-14.9 HB2 LEU 96 - H LEU 89 far 0 49 0 - 7.9-11.7 QB ALA 63 - H LEU 89 far 0 60 0 - 9.0-11.1 HB3 LEU 122 - H LEU 89 far 0 87 0 - 9.3-20.3 Violated in 13 structures by 0.21 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 2 out of 8 assignments used, quality = 0.90: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 1.5-3.9 4.3=73, 676/3.6=60, 2.1/1130=45, 3161/365=44...(20) QG1 VAL 119 + H GLN 101 OK 43 65 80 82 2.9-7.5 1610/1677=54, 3951/1140=31, 3953/3493=25, 1744/1141=25 QG1 VAL 119 - H LEU 89 far 1 51 3 - 4.8-10.8 QG1 VAL 119 - H GLN 401 far 0 65 0 - 7.0-46.1 QG2 VAL 88 - H GLN 401 far 0 98 0 - 8.9-38.5 QG1 VAL 119 - H LEU 389 far 0 51 0 - 9.6-36.7 Violated in 1 structures by 0.01 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 5 out of 33 assignments used, quality = 1.00: QG2 ILE 100 + H GLN 101 OK 98 98 100 100 2.1-4.1 1677=52, 2.1/3494=49, 3.2/474=42, 1609/1140=32...(28) QD1 ILE 100 + H GLN 101 OK 95 97 100 99 1.5-4.5 3.2/3494=38, 2732/3.6=37, 3.0/1677=37, 3489=36...(23) QG1 VAL 88 + H LEU 89 OK 70 74 100 95 1.8-3.7 4.3=41, 2.1/1130=34, 2.1/1138=32, 2768/365=28...(15) QQG VAL 104 + H GLN 101 OK 59 85 75 92 3.5-5.5 3591/1140=27, 3596/4109=26, 3501/2.9=24, 3512/3531=16...(21) HB3 LEU 96 + H GLN 101 OK 51 60 88 97 2.0-4.8 3.2/1140=31, ~3509=24, 3.2/1141=24, 1.8/3365=22...(22) QD2 LEU 86 - H LEU 89 far 11 87 13 - 3.8-6.7 QD1 LEU 122 - H GLN 101 poor 10 78 30 44 3.8-8.5 4005/474=18, 3994/4.7=8, 4013/3493=6, 3994/454=6...(9) QG2 ILE 100 - H GLN 401 far 7 98 8 - 3.6-47.1 QD1 ILE 100 - H GLN 401 far 5 97 5 - 1.6-48.6 HB3 LEU 96 - H GLN 401 far 3 60 5 - 2.8-77.3 QD1 LEU 122 - H GLN 401 far 2 78 3 - 4.1-45.8 QD2 LEU 122 - H GLN 101 far 2 76 3 - 4.7-9.8 QQG VAL 104 - H LEU 89 far 0 68 0 - 5.1-14.2 QG1 VAL 77 - H LEU 89 far 0 80 0 - 5.5-16.6 QG2 VAL 77 - H LEU 389 far 0 86 0 - 5.7-31.4 QD2 LEU 122 - H LEU 89 far 0 60 0 - 5.7-17.9 QQG VAL 104 - H GLN 401 far 0 85 0 - 5.8-29.9 QG1 VAL 77 - H LEU 389 far 0 80 0 - 6.3-31.2 QD2 LEU 122 - H GLN 401 far 0 76 0 - 6.4-48.1 QD2 LEU 118 - H GLN 101 far 0 73 0 - 6.5-10.2 QD1 LEU 122 - H LEU 89 far 0 62 0 - 6.9-15.4 QD2 LEU 118 - H GLN 401 far 0 73 0 - 7.1-41.4 QQG VAL 104 - H LEU 389 far 0 68 0 - 7.6-21.4 QG2 VAL 77 - H LEU 89 far 0 86 0 - 7.7-14.5 QD2 LEU 118 - H LEU 89 far 0 58 0 - 8.2-12.6 QG2 ILE 100 - H LEU 89 far 0 83 0 - 8.8-15.7 HB3 LEU 96 - H LEU 89 far 0 46 0 - 8.9-13.5 QD2 LEU 118 - H LEU 389 far 0 58 0 - 9.0-31.8 QD1 ILE 100 - H LEU 89 far 0 81 0 - 9.2-17.5 QG1 VAL 88 - H GLN 101 far 0 90 0 - 9.3-15.3 QD2 LEU 86 - H LEU 389 far 0 87 0 - 9.4-32.6 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 5 assignments used, quality = 0.97: QD1 LEU 96 + H GLN 101 OK 97 100 98 100 2.3-5.5 3331/2.9=77, 1609/1677=69, 3358=59, 2.1/1141=59...(28) QD1 LEU 96 - H GLN 401 far 10 100 10 - 1.2-47.0 QD1 LEU 96 - H LEU 89 far 0 87 0 - 6.5-9.9 Violated in 3 structures by 0.11 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.90: QD2 LEU 96 + H GLN 101 OK 90 92 98 100 1.1-6.6 2.1/1140=89, 3465/1677=76, 3472/3489=69, 3502/2.9=66...(27) QD2 LEU 96 - H GLN 401 far 9 92 10 - 2.0-46.3 QD2 LEU 96 - H LEU 89 far 0 75 0 - 7.7-11.4 Violated in 1 structures by 0.07 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 2 100 3 - 5.4-21.0 HA CYS 69 + H GLU 90 far 0 68 0 - 7.9-10.7 HD3 ARG 70 + H GLU 90 far 0 78 0 - 9.3-15.5 HA CYS 69 + H GLU 390 far 0 68 0 - 9.5-59.1 HD3 ARG 108 + H GLU 390 far 0 100 0 - 9.9-60.4 Violated in 20 structures by 4.04 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 7 assignments used, quality = 0.99: QB GLU 90 + H GLU 90 OK 99 100 100 99 2.0-2.3 3.3=94, 1157/403=36, 3204/407=19, 5.7/1144=18...(11) HG3 GLN 59 - H GLU 390 far 0 73 0 - 5.1-64.7 HG2 GLN 59 - H GLU 390 far 0 60 0 - 5.1-64.8 QB GLU 90 - H GLU 390 far 0 100 0 - 6.3-46.0 HG2 GLU 113 - H GLU 90 far 0 99 0 - 9.1-20.0 HG2 GLU 113 - H GLU 390 far 0 99 0 - 9.3-58.6 QG GLN 82 - H GLU 90 far 0 63 0 - 9.4-12.8 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 11 assignments used, quality = 0.96: HB2 LEU 89 + H GLU 90 OK 96 100 100 96 2.1-4.3 1.8/1146=58, 3.0/1145=45, 4.6=41, 4.0/404=37...(11) HG3 GLU 85 - H GLU 90 far 0 98 0 - 5.5-8.0 HB VAL 119 - H GLU 90 far 0 100 0 - 6.0-14.5 HG2 PRO 58 - H GLU 390 far 0 99 0 - 6.5-64.1 HB2 PRO 38 - H GLU 90 far 0 100 0 - 8.5-24.5 HG2 PRO 40 - H GLU 390 far 0 100 0 - 9.0-51.7 HG3 GLU 114 - H GLU 90 far 0 100 0 - 9.1-16.2 QG GLU 54 - H GLU 390 far 0 100 0 - 9.5-51.9 HG3 GLU 76 - H GLU 90 far 0 90 0 - 9.5-22.0 HG3 GLU 76 - H GLU 390 far 0 90 0 - 9.7-59.3 HG3 GLU 114 - H GLU 390 far 0 100 0 - 10.0-55.4 Violated in 14 structures by 0.32 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 1 out of 8 assignments used, quality = 0.95: HG LEU 89 + H GLU 90 OK 95 97 100 98 2.6-4.9 3.0/1144=67, 3.0/1146=58, 5.5=36, 3187/404=34...(10) HB3 ARG 108 - H GLU 90 far 0 96 0 - 6.2-21.5 HG3 PRO 109 - H GLU 90 far 0 65 0 - 7.2-19.7 HG3 PRO 109 - H GLU 390 far 0 65 0 - 7.4-60.7 HG2 ARG 70 - H GLU 90 far 0 76 0 - 7.6-15.5 QD LYS 80 - H GLU 90 far 0 83 0 - 8.6-14.6 Violated in 15 structures by 0.47 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 2.2-3.8 1.8/1144=87, 4.6=62, 3.0/1145=60, 1131/404=57...(14) HB3 LEU 86 - H GLU 90 far 2 100 3 - 5.4-7.4 HB3 LEU 65 - H GLU 90 far 2 97 3 - 5.3-9.0 HB3 LEU 62 - H GLU 90 far 0 71 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 65 - H GLU 90 poor 19 63 38 79 4.8-6.5 1132/404=29, 2401/406=20, 318/402=19, 3219/6.3=16...(11) QD2 LEU 93 - H GLU 90 poor 16 90 23 79 4.5-7.6 2.1/1148=60, 3278/3.6=14, 7.5/406=13, ~3277=13...(9) HG LEU 73 - H GLU 90 far 0 97 0 - 8.8-11.4 HG LEU 73 - H GLU 390 far 0 97 0 - 9.7-58.2 QD1 LEU 65 - H GLU 390 far 0 63 0 - 9.8-38.2 Violated in 20 structures by 1.21 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 1 out of 8 assignments used, quality = 0.46: QD1 LEU 93 + H GLU 90 OK 46 89 80 65 3.8-7.5 2.1/1147=38, 7.5/406=18, ~3277=17, 3270/5.5=11 HG LEU 65 - H GLU 90 far 5 68 8 - 5.3-9.3 QD2 LEU 68 - H GLU 90 far 0 89 0 - 7.0-12.2 QD1 LEU 118 - H GLU 90 far 0 83 0 - 8.7-13.0 QD1 LEU 118 - H GLU 390 far 0 83 0 - 9.2-33.9 HG LEU 65 - H GLU 390 far 0 68 0 - 10.0-67.0 Violated in 18 structures by 0.91 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 1 out of 7 assignments used, quality = 0.92: QD PHE 92 + H GLN 91 OK 92 100 93 100 6.0-6.3 2.4/1158=83, 4.5/413=64, 2402/1153=48, 6.5=40...(15) H PHE 50 - H GLN 91 far 2 81 3 - 5.9-9.5 H LEU 96 - H GLN 91 far 0 85 0 - 7.5-8.6 HE22 GLN 59 - H GLN 391 far 0 100 0 - 8.0-63.1 H LEU 96 - H GLN 391 far 0 85 0 - 8.2-69.2 HE22 GLN 107 - H GLN 91 far 0 90 0 - 8.5-22.2 H PHE 50 - H GLN 391 far 0 81 0 - 9.8-68.8 Violated in 20 structures by 1.33 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.87: HZ PHE 47 + H GLN 91 OK 87 87 100 100 1.8-4.9 85=73, 87/3.0=51, 3153/3155=42, 295/1155=37...(15) H LEU 86 - H GLN 91 far 0 99 0 - 5.9-7.9 HZ PHE 47 - H GLN 391 far 0 87 0 - 7.5-65.0 HD1 TRP 72 - H GLN 91 far 0 81 0 - 8.1-14.3 HD1 TRP 72 - H GLN 391 far 0 81 0 - 9.5-58.5 Violated in 1 structures by 0.04 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 2 out of 13 assignments used, quality = 0.97: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.8-2.9 3.0=100 HA PHE 92 + H GLN 91 OK 45 97 48 96 4.9-5.4 3.0/413=55, 3.0/1158=43, 3.7/1149=31, 3229/1153=26...(14) HA GLN 91 - H GLN 391 far 0 95 0 - 5.5-68.4 QA GLY 127 - H GLN 91 far 0 92 0 - 6.0-30.0 HA GLN 105 - H GLN 391 far 0 98 0 - 6.5-62.8 HA PRO 112 - H GLN 91 far 0 100 0 - 6.7-18.4 HA PRO 112 - H GLN 391 far 0 100 0 - 6.8-61.7 HB3 SER 111 - H GLN 91 far 0 97 0 - 7.2-20.4 HD2 PRO 75 - H GLN 91 far 0 89 0 - 7.5-17.3 HA GLN 105 - H GLN 91 far 0 98 0 - 8.7-19.5 QA GLY 121 - H GLN 91 far 0 99 0 - 9.4-18.3 HA GLN 59 - H GLN 391 far 0 65 0 - 9.5-63.2 HA PHE 92 - H GLN 391 far 0 97 0 - 9.7-66.9 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 5 assignments used, quality = 0.00: HA LEU 86 + H GLN 91 far 16 93 18 - 4.9-7.6 HA3 GLY 57 + H GLN 391 far 2 100 3 - 4.4-67.8 HA LEU 86 + H GLN 391 far 0 93 0 - 8.6-65.3 HA GLU 60 + H GLN 391 far 0 85 0 - 9.6-67.9 HA GLU 53 + H GLN 391 far 0 60 0 - 9.9-70.6 Violated in 20 structures by 2.12 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.92: QD2 LEU 65 + H GLN 91 OK 92 100 93 100 3.5-6.4 1171/413=61, 3217/3.4=55, 291/85=55, 3216/1155=54...(18) HG2 ARG 44 - H GLN 91 far 0 98 0 - 6.3-11.8 QD2 LEU 65 - H GLN 391 far 0 100 0 - 8.1-40.9 HG2 ARG 44 - H GLN 391 far 0 98 0 - 9.7-59.2 Violated in 11 structures by 0.41 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 3 out of 9 assignments used, quality = 0.99: QD1 LEU 65 + H GLN 91 OK 96 99 98 100 3.6-5.2 2.1/1153=56, 2401/413=51, 3219/3.0=49, 2395/1149=38...(19) QD2 LEU 89 + H GLN 91 OK 48 98 50 97 3.6-6.1 4.8/403=40, 3200/1149=36, 3185/1158=29, 6.2/1157=26...(16) QD1 LEU 87 + H GLN 91 OK 25 99 35 73 4.1-6.5 6.2/3155=23, 6.6/1160=22, 6.6/1159=19, 292/85=17...(9) QD1 LEU 87 - H GLN 391 far 0 99 0 - 7.1-34.3 QD1 LEU 84 - H GLN 91 far 0 99 0 - 7.4-9.9 QD2 LEU 45 - H GLN 91 far 0 89 0 - 7.7-11.5 QD2 LEU 89 - H GLN 391 far 0 98 0 - 9.1-34.2 QD1 LEU 65 - H GLN 391 far 0 99 0 - 9.8-38.5 Violated in 11 structures by 0.13 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.92: HG3 GLN 91 + H GLN 91 OK 92 95 100 98 1.9-4.7 4.9=62, 4.9/413=45, 295/85=40, 3216/1153=39...(10) HG3 GLN 91 - H GLN 391 far 0 95 0 - 6.4-67.7 QG2 THR 56 - H GLN 391 far 0 98 0 - 7.3-40.0 HB3 LEU 62 - H GLN 91 far 0 78 0 - 8.0-10.1 Violated in 16 structures by 0.23 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 11 assignments used, quality = 0.00: HG LEU 89 + H GLN 91 far 2 100 3 - 4.6-7.0 QB LEU 84 + H GLN 91 far 0 65 0 - 5.9-8.5 HG3 ARG 123 + H GLN 91 far 0 73 0 - 7.8-20.8 HG2 ARG 70 + H GLN 91 far 0 90 0 - 8.3-15.3 HB3 ARG 108 + H GLN 91 far 0 85 0 - 8.3-22.1 HG3 PRO 109 + H GLN 91 far 0 83 0 - 8.7-19.6 HG3 PRO 109 + H GLN 391 far 0 83 0 - 9.0-61.1 HG LEU 89 + H GLN 391 far 0 100 0 - 9.0-63.4 HB2 LEU 62 + H GLN 91 far 0 73 0 - 9.1-10.8 HB2 LEU 45 + H GLN 91 far 0 65 0 - 9.9-13.7 Violated in 20 structures by 2.37 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 2.1-3.0 4.0=65, 3.3/403=46, 1164/413=28, 7.1/1155=12...(14) QB GLU 90 - H GLN 391 far 2 98 3 - 4.6-47.5 HB3 CYS 69 - H GLN 91 far 0 63 0 - 5.7-8.5 HG2 GLN 59 - H GLN 391 far 0 78 0 - 6.8-64.5 HG3 GLN 64 - H GLN 91 far 0 100 0 - 8.8-12.7 HG2 GLU 113 - H GLN 91 far 0 92 0 - 9.6-19.3 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 5 assignments used, quality = 0.93: HB2 PHE 92 + H GLN 91 OK 93 95 100 98 4.4-4.9 4.0/413=57, 2.4/1149=56, 3168/6.4=25, 3.0/1151=23...(17) HD3 ARG 108 - H GLN 91 far 0 57 0 - 6.7-21.4 HD2 ARG 66 - H GLN 91 far 0 68 0 - 7.0-12.4 HA CYS 69 - H GLN 91 far 0 100 0 - 7.6-10.0 HB2 PHE 92 - H GLN 391 far 0 95 0 - 9.8-64.5 Violated in 20 structures by 0.45 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 1 out of 17 assignments used, quality = 0.96: QG1 VAL 88 + H GLN 91 OK 96 100 98 99 3.9-5.4 2.1/1160=72, 3.2/3155=42, 2769/413=40, 293/85=37...(14) QD1 LEU 93 - H GLN 91 poor 18 73 45 54 4.2-7.7 6.9/1149=18, 7.1/1158=17, 1169/413=16, 766/7.7=10...(6) QD2 LEU 86 - H GLN 91 far 4 81 5 - 5.3-8.2 HB3 LEU 96 - H GLN 91 far 0 98 0 - 8.1-11.3 QG2 VAL 77 - H GLN 391 far 0 71 0 - 8.2-34.4 QD2 LEU 86 - H GLN 391 far 0 81 0 - 8.5-35.6 QG1 VAL 77 - H GLN 391 far 0 99 0 - 8.8-34.3 QD1 LEU 93 - H GLN 391 far 0 73 0 - 9.0-36.1 QG1 VAL 77 - H GLN 91 far 0 99 0 - 9.0-18.4 QG2 VAL 77 - H GLN 91 far 0 71 0 - 9.6-16.9 QG2 ILE 100 - H GLN 391 far 0 97 0 - 9.6-37.4 QD1 LEU 118 - H GLN 91 far 0 81 0 - 9.7-13.4 QD2 LEU 118 - H GLN 91 far 0 100 0 - 9.8-12.5 QG2 ILE 100 - H GLN 91 far 0 97 0 - 9.8-14.5 QG1 VAL 88 - H GLN 391 far 0 100 0 - 9.9-35.9 QD1 LEU 118 - H GLN 391 far 0 81 0 - 9.9-34.1 Violated in 19 structures by 0.70 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.85: QG2 VAL 88 + H GLN 91 OK 85 97 93 95 4.4-5.6 2.1/1159=59, 3.2/3155=42, 294/85=29, 1121/368=19...(13) QG1 VAL 119 - H GLN 91 far 0 99 0 - 5.6-10.2 QG2 VAL 88 - H GLN 391 far 0 97 0 - 9.1-37.8 Violated in 20 structures by 1.17 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 6 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-4.1 3.5=100 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 7.0-13.8 QG2 THR 56 - HE22 GLN 391 far 0 100 0 - 7.8-43.1 HG3 GLN 91 - HE22 GLN 391 far 0 98 0 - 8.2-72.7 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 8.3-13.2 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 9 assignments used, quality = 0.95: QB ALA 95 + HE22 GLN 91 OK 89 99 90 100 2.0-8.0 1719=98, 2.9/446=54, 1064/1.7=53, ~416=26...(10) QG ARG 48 + HE22 GLN 91 OK 50 100 60 84 2.0-7.1 3.4/1995=43, ~414=39, ~1996=36, 1064/1.7=29 HG LEU 45 - HE22 GLN 91 far 0 100 0 - 6.3-12.3 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 6.6-12.1 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 7.6-10.9 QG ARG 48 - HE22 GLN 391 far 0 100 0 - 8.7-52.0 QB ALA 95 - HE22 GLN 391 far 0 99 0 - 8.8-44.0 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 8 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 6 78 8 - 4.7-11.5 HG LEU 86 - HE22 GLN 91 far 0 71 0 - 7.5-14.9 HG LEU 86 - HE22 GLN 391 far 0 71 0 - 7.6-66.2 HG LEU 87 - HE22 GLN 391 far 0 78 0 - 7.6-65.7 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 7.9-19.7 HG2 GLN 91 - HE22 GLN 391 far 0 99 0 - 9.2-72.8 HG LEU 84 - HE22 GLN 91 far 0 96 0 - 9.2-16.7 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 7 assignments used, quality = 1.00: QB GLU 90 + H PHE 92 OK 100 100 100 100 4.2-4.9 1157/413=81, 1143/406=60, 5.3/2935=43, 6.8=40...(15) QB GLU 90 - H PHE 392 far 2 100 3 - 5.6-46.9 HG3 GLN 64 - H PHE 92 far 0 98 0 - 7.7-11.2 HG2 GLN 59 - H PHE 392 far 0 60 0 - 7.7-65.7 HG3 GLN 59 - H PHE 392 far 0 73 0 - 8.3-65.5 HG2 GLU 113 - H PHE 92 far 0 99 0 - 8.5-19.4 HG2 GLU 113 - H PHE 392 far 0 99 0 - 9.4-60.0 Violated in 0 structures by 0.00 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.12 A): 2 out of 7 assignments used, quality = 1.00: HB VAL 88 + H PHE 92 OK 99 100 100 99 4.2-6.1 2.1/2769=83, 3.0/3158=63, 142/4.5=60, 6.2/2935=37...(9) HB2 LEU 87 + H PHE 92 OK 20 100 28 74 5.2-8.3 6.1/3158=36, 6.9/2769=33, 7.9/2935=25, 8.4/1168=12 QB GLN 107 - H PHE 92 far 0 73 0 - 7.8-21.2 QG GLU 99 - H PHE 392 far 0 92 0 - 7.9-51.0 HB2 PRO 126 - H PHE 92 far 0 97 0 - 8.0-28.5 QB GLN 107 - H PHE 392 far 0 73 0 - 9.6-42.2 QG GLU 125 - H PHE 92 far 0 85 0 - 9.6-23.5 Violated in 9 structures by 0.08 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 1 out of 8 assignments used, quality = 0.43: HB3 PRO 112 + H PHE 92 OK 43 98 53 84 3.9-19.4 3796/2769=44, 3751/2317=42, 3795/2401=29, 144/4.5=18...(6) QB ALA 61 - H PHE 92 far 7 99 8 - 4.4-7.4 HG LEU 96 - H PHE 92 far 5 71 8 - 5.5-9.9 HB3 PRO 112 - H PHE 392 far 5 98 5 - 4.3-64.3 HB3 PRO 109 - H PHE 92 far 0 95 0 - 6.4-17.4 HB2 ARG 74 - H PHE 92 far 0 78 0 - 8.6-19.3 HB3 PRO 109 - H PHE 392 far 0 95 0 - 9.1-61.8 QB ALA 61 - H PHE 392 far 0 99 0 - 9.2-41.1 Violated in 20 structures by 2.89 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.22: HG LEU 89 + H PHE 92 OK 22 89 28 90 5.0-7.3 3.7/2935=37, 1145/406=33, 2.1/1170=28, 3.0/1168=27...(11) HB3 LEU 87 - H PHE 92 far 4 71 5 - 4.9-7.8 HB3 ARG 108 - H PHE 92 far 0 100 0 - 8.3-21.6 HB3 LEU 87 - H PHE 392 far 0 71 0 - 8.5-61.6 Violated in 20 structures by 2.29 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.97: HB3 LEU 89 + H PHE 92 OK 89 100 90 99 5.0-6.2 3.0/1167=75, 2.9/2935=57, 1146/406=45, 5.7/2769=35...(10) HB3 LEU 65 + H PHE 92 OK 72 90 80 99 3.8-6.3 3.1/2401=70, 3.1/1171=65, 315/425=42, 2364/2769=41...(8) HB3 LEU 62 - H PHE 92 far 4 85 5 - 5.9-8.2 HB3 LEU 86 - H PHE 92 far 0 100 0 - 8.8-10.7 Violated in 16 structures by 0.31 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 2 out of 14 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 2.5-4.7 2769=72, 1159/413=52, 3796/1166=51, 2262/2317=46...(17) QD1 LEU 93 + H PHE 92 OK 51 73 73 97 3.5-6.7 4.7/421=49, 1179/430=43, 3.9/428=26, 7.1/429=23...(15) HB3 LEU 96 - H PHE 92 far 0 98 0 - 5.9-9.9 QD2 LEU 86 - H PHE 92 far 0 81 0 - 6.9-9.5 QG2 ILE 100 - H PHE 92 far 0 97 0 - 7.9-13.6 QD2 LEU 118 - H PHE 92 far 0 100 0 - 8.0-11.0 QD1 LEU 118 - H PHE 92 far 0 81 0 - 8.1-12.9 QD1 LEU 118 - H PHE 392 far 0 81 0 - 8.3-36.1 QG2 VAL 77 - H PHE 392 far 0 71 0 - 8.5-33.6 QG2 ILE 100 - H PHE 392 far 0 97 0 - 8.6-39.3 QD2 LEU 118 - H PHE 392 far 0 100 0 - 8.9-33.6 QG1 VAL 77 - H PHE 92 far 0 99 0 - 9.1-19.2 QG1 VAL 77 - H PHE 392 far 0 99 0 - 9.6-33.5 QD1 LEU 93 - H PHE 392 far 0 73 0 - 9.6-38.0 Violated in 1 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + H PHE 92 OK 99 99 100 100 2.2-4.0 2401=71, 3230/3.0=61, 2.1/1171=51, 2395/4.5=38...(20) QD2 LEU 89 + H PHE 92 OK 57 76 78 97 4.0-5.5 2.1/1167=61, 4.0/2935=30, 3200/4.5=26, 3185/429=24...(16) QD1 LEU 87 - H PHE 92 far 2 81 3 - 4.8-8.0 QD1 LEU 84 - H PHE 92 far 0 81 0 - 7.8-10.4 QD1 LEU 87 - H PHE 392 far 0 81 0 - 9.1-33.7 Violated in 0 structures by 0.00 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + H PHE 92 OK 100 100 100 100 2.8-5.0 2.1/2401=81, 3229/3.0=66, 2409=64, 1153/413=52...(20) HG2 ARG 44 - H PHE 92 far 0 100 0 - 7.8-13.4 QD2 LEU 65 - H PHE 392 far 0 100 0 - 9.4-40.3 Violated in 6 structures by 0.07 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + H PHE 92 OK 100 100 100 100 3.7-4.6 2317=98, 2361/2401=67, 147/4.5=64, 2374/1171=63...(21) HB3 ARG 44 - H PHE 92 far 0 99 0 - 7.4-13.4 QD1 LEU 73 - H PHE 92 far 0 99 0 - 7.9-11.1 HB3 ARG 44 - H PHE 392 far 0 99 0 - 10.0-58.4 Violated in 1 structures by 0.00 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 93 OK 100 100 100 100 4.3-5.2 147/4.5=65, 2317/421=63, 3238/444=61, 3228/3.6=61...(16) QD1 LEU 73 - H LEU 93 far 0 100 0 - 9.3-12.2 HB3 ARG 44 - H LEU 93 far 0 93 0 - 10.0-16.0 Violated in 4 structures by 0.04 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 0 out of 7 assignments used, quality = 0.00: HG2 GLN 101 + H GLY 94 poor 17 73 23 - 5.2-8.6 HG2 GLN 101 + H GLY 394 far 4 73 5 - 4.8-71.3 QG GLU 99 + H GLY 394 far 2 96 3 - 4.4-53.9 HB VAL 88 + H GLY 94 far 2 65 3 - 6.3-10.2 HB2 LEU 87 + H GLY 94 far 0 76 0 - 8.2-11.3 HB2 LEU 87 + H GLY 394 far 0 76 0 - 9.5-64.0 HG3 GLU 60 + H GLY 394 far 0 100 0 - 9.5-74.4 Violated in 20 structures by 1.54 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 1 out of 11 assignments used, quality = 0.40: HB2 LEU 89 + H LEU 93 OK 40 100 78 52 4.3-6.7 3.1/3197=27, 3.1/3195=13, 369/3294=9, 5.7/766=9 HB VAL 119 - H LEU 93 far 12 100 13 - 2.2-10.7 HG2 PRO 58 - H LEU 393 far 2 99 3 - 4.6-67.9 QG GLU 54 - H LEU 393 far 0 100 0 - 7.8-55.3 HG3 GLU 114 - H LEU 93 far 0 100 0 - 7.9-14.6 HG2 PRO 97 - H LEU 393 far 0 90 0 - 8.5-72.9 HG3 GLU 85 - H LEU 93 far 0 98 0 - 8.8-12.1 HG3 GLU 114 - H LEU 393 far 0 100 0 - 8.8-59.8 HB VAL 119 - H LEU 393 far 0 100 0 - 8.9-67.1 HG2 PRO 97 - H LEU 93 far 0 90 0 - 9.3-11.7 HB2 GLN 64 - H LEU 93 far 0 92 0 - 9.5-14.3 Violated in 17 structures by 0.93 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 12 assignments used, quality = 0.88: HB2 LEU 93 + H GLY 94 OK 88 89 100 100 2.5-4.1 1.8/1178=64, 4.6=48, 3.1/1179=45, 3.1/1180=44...(20) HB3 GLN 101 - H GLY 394 far 2 100 3 - 4.7-72.5 HB3 GLN 101 - H GLY 94 far 0 100 0 - 5.2-9.9 HG LEU 122 - H GLY 94 far 0 95 0 - 5.6-16.2 HB2 LEU 93 - H GLY 394 far 0 89 0 - 5.8-70.1 HB VAL 104 - H GLY 394 far 0 87 0 - 5.9-65.7 QB ARG 123 - H GLY 94 far 0 68 0 - 6.4-18.1 HB3 GLU 125 - H GLY 94 far 0 96 0 - 6.6-24.3 HB VAL 104 - H GLY 94 far 0 87 0 - 7.0-14.0 HB2 LEU 65 - H GLY 94 far 0 100 0 - 7.4-9.2 HB2 GLU 53 - H GLY 394 far 0 68 0 - 8.8-75.8 HG LEU 118 - H GLY 94 far 0 95 0 - 9.5-12.3 Violated in 10 structures by 0.11 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 8 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 3.4-4.5 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 - 5.4-9.9 QB ALA 95 - H GLY 394 far 0 99 0 - 6.3-44.0 QG ARG 48 - H GLY 394 far 0 96 0 - 6.4-48.1 QG ARG 66 - H GLY 94 far 0 92 0 - 8.6-12.8 HG12 ILE 100 - H GLY 94 far 0 60 0 - 8.9-12.8 HG12 ILE 100 - H GLY 394 far 0 60 0 - 8.9-71.1 QG ARG 74 - H GLY 94 far 0 83 0 - 9.2-20.4 Violated in 9 structures by 0.04 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 2.8-4.1 1.8/1176=84, 3283=76, 765/422=57, 3.1/1179=54...(18) HB3 LEU 93 - H GLY 394 far 2 98 3 - 5.2-70.0 HB3 LEU 89 - H GLY 94 far 0 65 0 - 6.5-8.9 HB3 LEU 65 - H GLY 94 far 0 97 0 - 7.3-9.1 HB3 LEU 89 - H GLY 394 far 0 65 0 - 9.8-66.9 HB3 LEU 86 - H GLY 94 far 0 78 0 - 9.9-13.2 Violated in 2 structures by 0.03 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 1 out of 13 assignments used, quality = 0.89: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 3.6-5.0 2.1/1180=71, 3.1/1176=69, 3298=65, 3.1/1178=63...(21) HB3 LEU 96 - H GLY 94 far 17 100 18 - 4.5-7.0 QG1 VAL 88 - H GLY 94 far 2 97 3 - 5.7-7.6 QG2 ILE 100 - H GLY 394 far 0 87 0 - 5.9-40.7 HB3 LEU 96 - H GLY 394 far 0 100 0 - 6.7-71.5 QG2 ILE 100 - H GLY 94 far 0 87 0 - 6.9-10.8 QD1 LEU 93 - H GLY 394 far 0 89 0 - 7.1-39.5 QD1 LEU 118 - H GLY 94 far 0 93 0 - 7.6-11.6 QD2 LEU 118 - H GLY 94 far 0 100 0 - 8.1-11.5 QD1 LEU 118 - H GLY 394 far 0 93 0 - 8.6-37.5 QD2 LEU 118 - H GLY 394 far 0 100 0 - 8.8-35.0 QD2 LEU 86 - H GLY 94 far 0 63 0 - 9.0-11.9 QG1 VAL 88 - H GLY 394 far 0 97 0 - 9.4-39.5 Violated in 12 structures by 0.30 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 3.5-4.8 2.1/1179=74, 3292=72, 3.1/1176=70, 881/3.6=69...(21) QD1 LEU 89 - H GLY 94 far 10 81 13 - 4.8-8.6 QD2 LEU 93 - H GLY 394 far 0 100 0 - 6.1-39.6 QD1 LEU 89 - H GLY 394 far 0 81 0 - 7.3-39.7 Violated in 14 structures by 0.21 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + H GLY 94 OK 97 99 98 100 4.0-5.6 3332/3.6=81, 3318/1180=75, 768/422=60, 1113/431=59...(18) QD1 LEU 96 - H GLY 394 far 2 99 3 - 6.3-40.6 Violated in 15 structures by 0.34 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: HB3 ASP 120 + H LEU 96 far 5 95 5 - 5.8-14.8 HG2 GLN 64 + H LEU 96 far 0 99 0 - 9.6-12.6 Violated in 20 structures by 5.32 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 8 assignments used, quality = 0.95: HG2 GLN 101 + H LEU 96 OK 95 100 95 100 3.4-6.3 1.8/4101=66, 3337/3.8=59, 434/462=57, 3324/1188=53...(16) HG2 GLN 101 - H LEU 396 far 7 100 8 - 2.3-74.1 HB2 PRO 98 - H LEU 396 far 3 63 5 - 3.8-80.0 QG GLN 105 - H LEU 396 far 3 60 5 - 5.2-53.4 HB2 PRO 58 - H LEU 396 far 0 78 0 - 6.5-68.6 QG GLN 105 - H LEU 96 far 0 60 0 - 6.9-13.4 HB2 PRO 58 - H LEU 96 far 0 78 0 - 7.5-10.2 HB2 PRO 98 - H LEU 96 far 0 63 0 - 7.8-10.4 Violated in 8 structures by 0.29 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 2 out of 11 assignments used, quality = 0.67: HG3 GLN 101 + H LEU 96 OK 58 76 78 99 4.4-7.3 1.8/1183=69, 3.9/462=47, 4101=44, 4092/1188=38...(15) HB2 GLN 101 + H LEU 96 OK 21 65 33 99 3.5-8.4 2.9/1183=58, 3.0/462=55, 2.9/4101=48, 3506/1188=34...(14) HG3 GLN 101 - H LEU 396 far 6 76 8 - 1.9-74.8 HB3 PRO 97 - H LEU 396 far 5 100 5 - 4.5-77.8 QB GLU 99 - H LEU 396 far 5 90 5 - 1.8-56.6 QB GLU 54 - H LEU 396 far 2 96 3 - 4.7-57.5 HB2 GLN 101 - H LEU 396 far 2 65 3 - 2.7-75.5 HB3 PRO 97 - H LEU 96 far 0 100 0 - 6.7-7.1 QB GLU 54 - H LEU 96 far 0 96 0 - 6.8-10.5 HB2 GLU 125 - H LEU 96 far 0 60 0 - 8.3-22.3 QB GLU 99 - H LEU 96 far 0 90 0 - 8.7-10.4 Violated in 16 structures by 0.47 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.99: HG LEU 96 + H LEU 96 OK 99 100 100 99 2.2-4.6 2.1/1188=56, 2.1/1189=55, 3.0/1186=51, 3.0/1187=46...(12) QB ALA 61 - H LEU 96 far 0 81 0 - 5.2-7.4 HB2 LEU 122 - H LEU 96 far 0 73 0 - 6.7-13.3 HG LEU 96 - H LEU 396 far 0 100 0 - 7.1-73.1 QB ALA 61 - H LEU 396 far 0 81 0 - 7.9-45.0 HB3 PRO 109 - H LEU 96 far 0 93 0 - 8.2-15.6 Violated in 10 structures by 0.60 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.63: HB2 LEU 96 + H LEU 96 OK 63 63 100 100 2.0-2.5 3.8=76, 1.8/1187=64, 3.0/1185=55, 3.2/1188=47...(17) HG12 ILE 100 - H LEU 396 far 0 100 0 - 5.5-72.0 HG12 ILE 100 - H LEU 96 far 0 100 0 - 5.9-9.7 HB3 LEU 122 - H LEU 96 far 0 100 0 - 7.1-14.4 HB2 LEU 96 - H LEU 396 far 0 63 0 - 7.4-74.7 QG ARG 66 - H LEU 96 far 0 85 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 1 out of 11 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 2.2-3.6 3.8=97, 1.8/1186=81, 3.0/1185=64, 3.2/1188=55...(22) QD1 ILE 100 - H LEU 96 far 7 73 10 - 4.7-9.5 QG2 ILE 100 - H LEU 396 far 5 100 5 - 3.7-43.0 QG2 ILE 100 - H LEU 96 far 5 100 5 - 5.1-8.9 QD1 ILE 100 - H LEU 396 far 2 73 3 - 3.9-44.6 HB3 LEU 96 - H LEU 396 far 0 90 0 - 6.4-74.4 QG1 VAL 88 - H LEU 96 far 0 100 0 - 7.0-9.5 QD1 LEU 118 - H LEU 96 far 0 63 0 - 7.1-11.7 QD2 LEU 118 - H LEU 96 far 0 97 0 - 7.7-11.3 QD2 LEU 118 - H LEU 396 far 0 97 0 - 8.3-37.4 QD1 LEU 118 - H LEU 396 far 0 63 0 - 9.0-39.8 Violated in 0 structures by 0.00 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 2.5-4.2 2.1/1185=78, 2.1/1189=69, 3.2/1186=60, 3.2/1187=55...(25) QD1 LEU 96 - H LEU 396 far 0 100 0 - 6.3-43.0 Violated in 17 structures by 0.23 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 2.4-4.2 2.1/1185=79, 2.1/1188=70, 931/3.0=66, 3.2/1186=61...(24) QD2 LEU 96 - H LEU 396 far 2 99 3 - 4.6-44.0 Violated in 4 structures by 0.05 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.81: HA PRO 97 + H GLU 99 OK 81 87 100 93 3.8-5.2 2.5/3444=41, 2.5/3445=39, 2.3/1191=38, 6.5=26...(11) HA PRO 97 - H GLU 399 far 2 87 3 - 2.0-81.7 HA HIS 51 - H GLU 399 far 0 76 0 - 7.3-75.4 Violated in 8 structures by 0.09 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 2 out of 11 assignments used, quality = 0.99: QB GLU 99 + H GLU 99 OK 96 98 100 98 2.1-3.0 3.4=91, 3453/224=34, 2.1/1192=28, ~1411=24...(12) HB3 PRO 97 + H GLU 99 OK 74 100 95 78 3.9-5.0 2.3/1190=42, 3.8/3444=19, 3.8/3445=18, 6.2=14...(11) HG3 GLN 101 - H GLU 99 far 14 90 15 - 3.9-7.6 HB2 GLN 101 - H GLU 99 far 12 83 15 - 4.2-6.9 QB GLU 54 - H GLU 99 far 6 85 8 - 3.8-10.9 HB3 PRO 97 - H GLU 399 far 2 100 3 - 4.2-83.0 QB GLU 99 - H GLU 399 far 2 98 3 - 4.6-63.6 HG3 GLN 101 - H GLU 399 far 0 90 0 - 6.2-80.2 HB2 GLN 101 - H GLU 399 far 0 83 0 - 6.4-79.0 QB GLU 54 - H GLU 399 far 0 85 0 - 7.3-64.2 HB2 GLU 125 - H GLU 99 far 0 78 0 - 10.0-20.8 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 6 assignments used, quality = 0.85: QG GLU 99 + H GLU 99 OK 68 68 100 99 1.7-3.9 4.1=89, 2.1/1191=48, 1411/3.0=47, 4.3/224=44...(13) HG2 GLN 101 + H GLU 99 OK 52 97 68 80 3.6-7.4 4109/453=36, 4095/3.6=34, 3518/1190=32, 243/224=19...(7) QG GLU 99 - H GLU 399 far 2 68 3 - 4.4-61.5 HG2 GLN 101 - H GLU 399 far 0 97 0 - 6.8-80.8 HB2 PRO 58 - H GLU 399 far 0 60 0 - 7.7-77.0 HB2 PRO 58 - H GLU 99 far 0 60 0 - 8.8-15.0 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 4 out of 14 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 98 98 100 100 3.3-6.0 4.0/224=78, 1613/4.1=71, 4.3/453=59, 6.6=49...(23) QD1 ILE 100 + H GLU 99 OK 97 97 100 100 2.6-5.6 4.9/224=65, 2725/3.4=61, 3489/453=55, 2034/3.0=47...(20) HB3 LEU 96 + H GLU 99 OK 42 60 75 92 5.3-7.9 6.0/1190=47, 3449/3.6=26, 7.9/3444=23, 7.9/3445=23...(13) QD1 LEU 122 + H GLU 99 OK 33 78 80 52 4.5-9.0 3994/224=26, 4005/6.4=22, 4013/7.7=6, 431/7.4=5...(7) QD2 LEU 122 - H GLU 99 lone 8 76 70 15 4.3-11.4 3078/224=6, 425/6.4=6, 4010/7.7=2 QD1 ILE 100 - H GLU 399 far 5 97 5 - 4.3-51.1 QQG VAL 104 - H GLU 99 far 4 85 5 - 6.7-8.2 HB3 LEU 96 - H GLU 399 far 3 60 5 - 4.3-79.7 QQG VAL 104 - H GLU 399 far 2 85 3 - 6.1-32.2 QD1 LEU 122 - H GLU 399 far 2 78 3 - 5.5-48.3 QG2 ILE 100 - H GLU 399 far 0 98 0 - 6.7-49.6 QD2 LEU 122 - H GLU 399 far 0 76 0 - 7.5-50.6 QG1 VAL 88 - H GLU 399 far 0 90 0 - 8.8-43.1 QD2 LEU 118 - H GLU 99 far 0 73 0 - 9.6-12.8 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 8 assignments used, quality = 1.00: HG2 GLN 101 + HE21 GLN 101 OK 100 100 100 100 2.2-3.2 3.4=86, 2.9/1197=43, 1.8/1196=33, 437/4.6=32...(22) HG2 GLN 101 - HE21 GLN 401 far 5 100 5 - 2.9-80.1 HB2 PRO 58 - HE21 GLN 401 far 2 78 3 - 4.3-75.0 QG GLN 105 - HE21 GLN 101 far 2 60 3 - 3.3-11.6 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 4.9-8.1 QG GLN 105 - HE21 GLN 401 far 0 60 0 - 6.4-58.7 HB2 PRO 98 - HE21 GLN 401 far 0 63 0 - 6.8-83.7 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 7.2-11.8 Violated in 0 structures by 0.00 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 59 + HE21 GLN 401 far 0 100 0 - 7.0-77.3 QB GLU 90 + HE21 GLN 401 far 0 60 0 - 7.2-49.4 QB GLU 90 + HE21 GLN 101 far 0 60 0 - 9.0-13.2 Violated in 20 structures by 5.56 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 12 assignments used, quality = 1.00: HG3 GLN 101 + HE21 GLN 101 OK 97 97 100 100 2.1-3.6 3.4=97, 1.8/1194=75, 2.9/1197=48, 4089/475=29...(21) HB2 GLN 101 + HE21 GLN 101 OK 96 99 98 99 1.5-4.6 1.8/1197=61, 2.9/1194=57, 4.6=41, 3.0/475=35...(19) QB GLU 99 - HE21 GLN 101 far 7 87 8 - 4.2-9.0 HB3 PRO 58 - HE21 GLN 401 far 2 97 3 - 2.9-75.6 HG3 GLN 101 - HE21 GLN 401 far 2 97 3 - 4.2-79.8 QB GLU 99 - HE21 GLN 401 far 2 87 3 - 3.5-62.2 HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 4.9-8.8 HB2 GLN 101 - HE21 GLN 401 far 0 99 0 - 5.0-78.5 QG PRO 126 - HE21 GLN 101 far 0 100 0 - 5.7-22.0 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 5.9-11.2 HB2 GLU 125 - HE21 GLN 101 far 0 100 0 - 8.2-22.2 HB3 PRO 97 - HE21 GLN 401 far 0 60 0 - 8.7-82.5 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 14 assignments used, quality = 0.87: HB3 GLN 101 + HE21 GLN 101 OK 87 87 100 100 2.1-4.6 2.9/1194=68, 4.6=57, 3.0/475=45, 1.8/1196=42...(21) HB VAL 104 - HE21 GLN 101 far 5 100 5 - 3.8-9.5 HG LEU 93 - HE21 GLN 101 far 3 63 5 - 4.4-8.4 HB3 PRO 126 - HE21 GLN 101 far 2 95 3 - 4.9-25.3 HB3 GLN 101 - HE21 GLN 401 far 2 87 3 - 4.4-79.1 HB3 PRO 98 - HE21 GLN 101 far 2 83 3 - 4.3-8.7 HB2 PRO 109 - HE21 GLN 101 far 2 78 3 - 5.1-16.6 HG LEU 93 - HE21 GLN 401 far 2 63 3 - 4.8-76.7 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 5.9-9.6 HB3 PRO 98 - HE21 GLN 401 far 0 83 0 - 6.3-85.0 HB2 ARG 103 - HE21 GLN 401 far 0 65 0 - 6.6-74.8 HB VAL 104 - HE21 GLN 401 far 0 100 0 - 7.0-74.5 QB ARG 123 - HE21 GLN 101 far 0 100 0 - 7.9-14.8 HB2 PRO 109 - HE21 GLN 401 far 0 78 0 - 8.1-71.1 Violated in 13 structures by 0.33 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 2 out of 6 assignments used, quality = 0.91: HB2 LEU 96 + HE21 GLN 101 OK 89 93 95 100 1.8-4.6 1206/1.7=69, 3.2/1201=52, 3337/1194=51, 3.2/1202=46...(28) HG12 ILE 100 + HE21 GLN 101 OK 21 85 25 97 4.0-8.2 5.2/481=36, 3468/1201=33, 3375/3428=32, 3469/1202=27...(19) HB2 LEU 96 - HE21 GLN 401 far 5 93 5 - 3.8-77.4 HG12 ILE 100 - HE21 GLN 401 far 4 85 5 - 5.3-79.6 HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 6.5-13.2 HB3 LEU 122 - HE21 GLN 401 far 0 97 0 - 8.0-78.5 Violated in 1 structures by 0.01 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.38: HB3 LEU 93 + HE21 GLN 101 OK 38 71 60 90 2.6-7.5 2.9/455=43, 3.1/3291=29, ~1205=27, 3320/1201=24...(7) QB ALA 115 - HE21 GLN 101 far 5 97 5 - 6.2-10.3 QB ALA 115 - HE21 GLN 401 far 2 97 3 - 6.0-45.7 HB3 LEU 93 - HE21 GLN 401 far 2 71 3 - 2.7-75.9 HG LEU 62 - HE21 GLN 401 far 0 100 0 - 7.3-74.6 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 8.7-13.9 Violated in 18 structures by 1.21 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 4 out of 13 assignments used, quality = 0.97: HB3 LEU 96 + HE21 GLN 101 OK 74 78 95 100 1.6-4.6 1.8/1198=63, ~1206=52, 3.2/1201=52, 3.2/1202=46...(29) QG2 ILE 100 + HE21 GLN 101 OK 65 100 65 99 3.8-6.7 1609/1201=54, 1677/481=47, 3465/1202=44, 1675=32...(23) QQG VAL 104 + HE21 GLN 101 OK 47 68 75 92 2.0-7.0 3596/1194=44, 3591/1201=36, 3512/1197=27, 3501/475=25...(12) QD1 ILE 100 + HE21 GLN 101 OK 28 87 33 98 3.8-7.8 3472/1202=37, 5.3/481=35, 6.1/475=29, 3.0/1675=25...(24) QG2 ILE 100 - HE21 GLN 401 far 7 100 8 - 4.3-48.1 QD1 LEU 122 - HE21 GLN 101 far 6 60 10 - 3.9-10.3 QQG VAL 104 - HE21 GLN 401 far 5 68 8 - 4.5-30.8 QD2 LEU 118 - HE21 GLN 401 far 2 89 3 - 4.7-42.4 QD1 ILE 100 - HE21 GLN 401 far 2 87 3 - 2.6-49.6 HB3 LEU 96 - HE21 GLN 401 far 2 78 3 - 3.4-79.1 QD1 LEU 122 - HE21 GLN 401 far 0 60 0 - 6.4-48.3 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 7.5-11.8 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 8.6-12.4 Violated in 1 structures by 0.01 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + HE21 GLN 101 OK 97 100 98 100 1.9-4.6 1209/1.7=69, 2.1/1202=68, 4092/3.4=64, 3331/475=63...(35) QD1 LEU 96 - HE21 GLN 401 far 7 100 8 - 2.2-48.0 Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 96 + HE21 GLN 101 OK 90 92 98 100 3.0-5.2 2.1/1201=85, 3.2/1198=66, ~1209=60, 3413/3428=58...(35) QD2 LEU 96 - HE21 GLN 401 far 7 92 8 - 2.7-47.8 Violated in 0 structures by 0.00 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.53 A): 1 out of 8 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 2.3-3.9 3.4=100 QG GLN 105 - HE22 GLN 101 far 4 76 5 - 4.1-11.7 HG2 GLN 101 - HE22 GLN 401 far 2 100 3 - 3.1-81.3 HB2 PRO 58 - HE22 GLN 401 far 2 90 3 - 3.3-74.9 HB2 PRO 98 - HE22 GLN 101 far 2 78 3 - 4.6-9.4 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 5.6-13.2 HB2 PRO 98 - HE22 GLN 401 far 0 78 0 - 6.2-85.1 QG GLN 105 - HE22 GLN 401 far 0 76 0 - 7.4-59.7 Violated in 17 structures by 0.13 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A): 2 out of 12 assignments used, quality = 0.99: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 3.4-4.1 3.4=100 HB2 GLN 101 + HE22 GLN 101 OK 66 95 70 100 3.1-5.3 437/3.4=60, 4.6=54, ~1197=49, ~1194=40...(20) QB GLU 99 - HE22 GLN 101 far 7 100 8 - 4.3-10.1 QB GLU 99 - HE22 GLN 401 far 2 100 3 - 4.5-63.0 HG3 GLN 101 - HE22 GLN 401 far 2 98 3 - 4.8-81.1 HB2 GLN 101 - HE22 GLN 401 far 2 95 3 - 4.5-79.8 QG PRO 126 - HE22 GLN 101 far 2 73 3 - 4.6-23.1 HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 5.7-9.5 HB2 GLU 125 - HE22 GLN 101 far 0 92 0 - 6.6-23.3 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 7.3-13.6 HB3 PRO 97 - HE22 GLN 401 far 0 98 0 - 8.1-83.9 QB GLU 54 - HE22 GLN 401 far 0 68 0 - 8.3-62.8 Violated in 1 structures by 0.01 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.34 A): 2 out of 11 assignments used, quality = 0.96: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.4-5.1 4.6=85, ~1194=55, 3.0/477=51, ~437=49...(20) HB2 LEU 93 + HE22 GLN 101 OK 55 100 58 96 2.2-8.6 ~1199=47, 3258/1209=33, 6.2/3302=28, 6.2/3306=28...(12) HB2 LEU 93 - HE22 GLN 401 far 5 100 5 - 3.4-75.6 HG LEU 122 - HE22 GLN 101 far 2 100 3 - 3.9-14.3 HB3 GLN 101 - HE22 GLN 401 far 2 90 3 - 4.1-80.4 HB3 ARG 103 - HE22 GLN 101 far 2 87 3 - 5.6-11.7 HG LEU 118 - HE22 GLN 401 far 0 100 0 - 6.2-73.5 HB3 GLU 125 - HE22 GLN 101 far 0 100 0 - 7.2-22.0 HG LEU 118 - HE22 GLN 101 far 0 100 0 - 7.8-15.3 HB3 ARG 103 - HE22 GLN 401 far 0 87 0 - 8.4-77.2 HG LEU 122 - HE22 GLN 401 far 0 100 0 - 8.9-77.9 Violated in 1 structures by 0.02 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.77: HB2 LEU 96 + HE22 GLN 101 OK 77 81 95 100 1.8-5.3 1198/1.7=68, 3.2/1209=52, 4096/3.4=51, 4090/3.4=47...(30) HG12 ILE 100 - HE22 GLN 101 far 10 96 10 - 5.0-9.6 HB3 LEU 122 - HE22 GLN 101 far 2 100 3 - 5.7-14.3 HB2 LEU 96 - HE22 GLN 401 far 2 81 3 - 4.2-78.7 HG12 ILE 100 - HE22 GLN 401 far 0 96 0 - 6.9-78.7 HB3 LEU 122 - HE22 GLN 401 far 0 100 0 - 8.8-76.9 Violated in 5 structures by 0.11 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 + HE22 GLN 101 far 7 100 8 - 6.1-11.4 QB ALA 115 + HE22 GLN 401 far 2 100 3 - 5.0-46.7 HG LEU 62 + HE22 GLN 401 far 2 99 3 - 6.9-75.9 HG LEU 62 + HE22 GLN 101 far 0 99 0 - 8.8-14.4 Violated in 20 structures by 2.61 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 3 out of 11 assignments used, quality = 0.95: HB3 LEU 96 + HE22 GLN 101 OK 88 90 98 100 2.6-6.2 1.8/1206=86, 3.2/1209=59, ~1198=57, 3599/3.4=53...(33) QG2 ILE 100 + HE22 GLN 101 OK 42 100 43 99 3.6-7.9 1609/1209=61, 1677/482=50, 1675/1.7=44, 5.9/477=38...(19) QD1 ILE 100 + HE22 GLN 101 OK 21 73 30 97 3.6-8.8 5.3/482=39, 6.1/477=36, ~1675=26, 6.8/1205=20...(21) QG2 ILE 100 - HE22 GLN 401 far 5 100 5 - 5.1-49.0 QD2 LEU 118 - HE22 GLN 401 far 2 97 3 - 3.8-43.4 HB3 LEU 96 - HE22 GLN 401 far 2 90 3 - 4.5-80.5 QD1 ILE 100 - HE22 GLN 401 far 2 73 3 - 3.9-50.6 QD1 LEU 118 - HE22 GLN 401 far 2 63 3 - 6.4-45.8 QD2 LEU 118 - HE22 GLN 101 far 0 97 0 - 7.0-13.0 QD1 LEU 118 - HE22 GLN 101 far 0 63 0 - 7.2-11.7 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 8.7-12.9 Violated in 3 structures by 0.09 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + HE22 GLN 101 OK 97 99 98 100 3.2-5.2 1201/1.7=89, 3.2/1206=77, 4092/3.4=76, 3324/3.4=64...(35) QD1 LEU 96 - HE22 GLN 401 far 5 99 5 - 2.9-49.0 Violated in 0 structures by 0.00 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 2.0-2.1 2.9=97, 1793/457=24, 242/4.6=20, 4091/4104=16...(15) QB ALA 102 - H ALA 402 far 2 97 3 - 4.1-49.8 HB3 LEU 118 - H ALA 102 far 0 97 0 - 6.4-12.8 HB3 LEU 118 - H ALA 402 far 0 97 0 - 8.4-72.8 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 10 assignments used, quality = 1.00: QG2 ILE 100 + H ALA 102 OK 87 90 98 99 4.1-5.4 4.3/467=47, 1609/1212=36, 3.2/3497=32, 4.0/230=28...(24) QQG VAL 104 + H ALA 102 OK 78 96 83 98 3.6-5.9 1586/2.9=54, 3591/1212=36, 3596/5.1=34, 3501/3.6=30...(21) QD1 ILE 100 + H ALA 102 OK 76 100 80 95 3.7-5.7 3489/467=45, 2732/3497=30, 4.9/230=21, 6.8/3530=20...(20) QD1 LEU 122 + H ALA 102 OK 33 92 60 60 2.6-9.2 3994/4.6=17, 4005/3497=17, 4007/7.7=12, 3994/458=10...(13) QD2 LEU 122 - H ALA 102 poor 18 90 20 - 3.5-10.7 QD1 ILE 100 - H ALA 402 far 5 100 5 - 3.0-49.8 QG2 ILE 100 - H ALA 402 far 5 90 5 - 4.3-48.2 QQG VAL 104 - H ALA 402 far 2 96 3 - 5.2-30.2 QD1 LEU 122 - H ALA 402 far 2 92 3 - 4.3-47.6 QD2 LEU 122 - H ALA 402 far 0 90 0 - 6.2-49.8 Violated in 2 structures by 0.01 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 96 + H ALA 102 OK 89 93 95 100 4.1-7.5 3331/3.6=78, 1140/467=64, 3513/3530=61, 4092/4104=59...(20) QD1 LEU 96 - H ALA 402 far 7 93 8 - 2.7-47.2 Violated in 5 structures by 0.16 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 2 out of 11 assignments used, quality = 1.00: HB2 GLN 101 + H ALA 102 OK 97 100 100 97 2.2-4.2 1.8/1214=50, 3533=49, 3535/457=33, 2.9/4104=30...(18) HG3 GLN 101 + H ALA 102 OK 90 100 93 98 1.9-4.8 2.9/1214=38, 2.9/3533=37, 4089/3.6=36, 4104=33...(19) HG3 GLN 101 - H ALA 402 far 2 100 3 - 3.6-77.6 QB GLU 99 - H ALA 102 far 2 97 3 - 4.6-6.0 HB3 PRO 97 - H ALA 102 far 0 78 0 - 5.9-8.6 HB2 GLN 101 - H ALA 402 far 0 100 0 - 6.1-76.4 QB GLU 99 - H ALA 402 far 0 97 0 - 6.2-62.1 QG PRO 126 - H ALA 102 far 0 97 0 - 7.4-18.7 HB3 PRO 58 - H ALA 402 far 0 87 0 - 8.2-74.9 HB3 PRO 58 - H ALA 102 far 0 87 0 - 8.7-14.0 HB3 PRO 97 - H ALA 402 far 0 78 0 - 9.8-80.5 Violated in 4 structures by 0.05 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 2 out of 12 assignments used, quality = 0.97: HB3 GLN 101 + H ALA 102 OK 96 97 100 98 1.9-4.0 3530=53, 1.8/3533=52, 3531/457=38, 2.9/4104=35...(19) HB3 ARG 103 + H ALA 102 OK 28 73 55 68 4.2-6.4 5.5/1210=24, 4.0/230=21, 6.3=16, ~3558=13...(12) HB3 GLN 101 - H ALA 402 far 0 97 0 - 5.0-76.9 HB2 LEU 93 - H ALA 402 far 0 97 0 - 5.1-72.2 HG LEU 122 - H ALA 102 far 0 99 0 - 5.6-11.7 HB2 LEU 93 - H ALA 102 far 0 97 0 - 5.6-12.9 HB VAL 104 - H ALA 102 far 0 71 0 - 6.0-8.1 HB3 ARG 103 - H ALA 402 far 0 73 0 - 6.2-76.2 HG LEU 118 - H ALA 102 far 0 99 0 - 6.7-12.9 HG LEU 122 - H ALA 402 far 0 99 0 - 7.0-78.6 HB VAL 104 - H ALA 402 far 0 71 0 - 8.2-74.7 HG LEU 118 - H ALA 402 far 0 99 0 - 8.4-72.5 Violated in 5 structures by 0.05 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 2.0-3.9 2.1/1216=77, 3605=74, 460/3.0=54, 5.4/1219=23...(14) HG2 GLN 101 - H GLN 105 far 9 89 10 - 4.1-8.9 HB2 PRO 98 - H GLN 405 far 0 99 0 - 5.1-77.6 HG2 GLN 101 - H GLN 405 far 0 89 0 - 5.9-74.2 QG GLN 105 - H GLN 405 far 0 98 0 - 8.0-53.4 HB2 PRO 58 - H GLN 105 far 0 100 0 - 8.1-14.4 HG2 GLU 114 - H GLN 105 far 0 100 0 - 8.4-14.6 HG2 GLU 81 - H GLN 105 far 0 68 0 - 9.1-26.0 HG2 GLU 85 - H GLN 105 far 0 100 0 - 9.2-23.2 HB2 PRO 98 - H GLN 105 far 0 99 0 - 9.7-12.0 Violated in 10 structures by 0.13 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 15 assignments used, quality = 0.96: QB GLN 105 + H GLN 105 OK 96 100 100 96 2.1-2.5 3.2=70, 2.1/1215=48, 3600/3.6=31, 1587/513=27...(10) HB2 LEU 118 - H GLN 105 far 0 76 0 - 4.7-9.9 HG3 PRO 98 - H GLN 405 far 0 100 0 - 5.2-79.4 HG2 PRO 109 - H GLN 105 far 0 99 0 - 5.3-9.8 HB2 LEU 118 - H GLN 405 far 0 76 0 - 6.1-69.0 QB GLN 105 - H GLN 405 far 0 100 0 - 6.2-55.2 QB GLU 114 - H GLN 105 far 0 90 0 - 6.5-12.9 HG2 PRO 109 - H GLN 405 far 0 99 0 - 7.4-70.7 HG3 PRO 97 - H GLN 105 far 0 100 0 - 7.6-11.7 QG PRO 126 - H GLN 405 far 0 57 0 - 8.2-59.5 HB3 PRO 58 - H GLN 105 far 0 76 0 - 8.6-13.3 QB GLU 114 - H GLN 405 far 0 90 0 - 8.7-49.8 QG PRO 126 - H GLN 105 far 0 57 0 - 9.2-19.6 QB GLU 85 - H GLN 105 far 0 71 0 - 9.7-18.5 QB PRO 75 - H GLN 105 far 0 98 0 - 9.8-28.7 Violated in 1 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 1 out of 14 assignments used, quality = 0.75: HB2 ARG 103 + H GLN 105 OK 75 99 85 88 3.9-5.3 3569/494=37, 4.0/495=29, 4.8/1219=27, 5.7/513=18...(10) HG LEU 93 - H GLN 105 far 17 99 18 - 2.8-13.3 HG LEU 93 - H GLN 405 far 2 99 3 - 4.0-70.7 HB2 ARG 103 - H GLN 405 far 2 99 3 - 3.9-72.7 HB3 PRO 98 - H GLN 405 far 2 93 3 - 3.8-79.1 QB ARG 123 - H GLN 105 far 0 60 0 - 5.0-14.7 HB2 PRO 109 - H GLN 105 far 0 96 0 - 7.0-11.3 HB3 PRO 126 - H GLN 405 far 0 81 0 - 7.0-77.4 HB2 PRO 109 - H GLN 405 far 0 96 0 - 7.2-68.9 QB ARG 123 - H GLN 405 far 0 60 0 - 7.7-60.1 QG PRO 75 - H GLN 105 far 0 90 0 - 9.4-28.0 HB2 GLU 81 - H GLN 105 far 0 97 0 - 9.5-24.6 HB3 PRO 98 - H GLN 105 far 0 93 0 - 9.7-11.3 QB GLU 54 - H GLN 105 far 0 92 0 - 9.8-16.5 Violated in 20 structures by 1.27 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 102 + H GLN 105 OK 96 97 100 100 4.1-4.9 2.1/513=87, 3.7/495=60, ~1587=45, 5.5/1217=44...(14) QB ALA 102 - H GLN 405 far 0 97 0 - 7.6-47.9 Violated in 19 structures by 0.28 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 1 out of 12 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 100 2.0-3.5 3.6=79, 2.9/494=55, 1.9/3577=51, 3601/3.0=47...(19) QD1 ILE 100 - H GLN 105 far 7 100 8 - 3.7-8.9 QG2 ILE 100 - H GLN 105 far 6 76 8 - 3.7-8.2 QQG VAL 104 - H GLN 405 far 2 100 3 - 3.6-27.1 QD1 LEU 122 - H GLN 105 far 2 99 3 - 4.4-9.1 QD2 LEU 122 - H GLN 405 far 2 98 3 - 4.5-47.9 QG2 ILE 100 - H GLN 405 far 2 76 3 - 4.5-45.9 QD1 LEU 122 - H GLN 405 far 0 99 0 - 5.7-45.7 QD1 ILE 100 - H GLN 405 far 0 100 0 - 5.9-48.0 QD2 LEU 122 - H GLN 105 far 0 98 0 - 6.2-10.7 QG2 VAL 77 - H GLN 105 far 0 98 0 - 9.1-29.5 QG1 VAL 77 - H GLN 405 far 0 68 0 - 9.9-31.2 Violated in 2 structures by 0.03 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 96 + H GLN 105 OK 89 99 90 100 3.8-8.1 3591/1219=86, 3359=80, 725/494=67, 3589/3577=64...(11) QD1 LEU 96 - H GLN 405 far 5 99 5 - 4.4-43.8 Violated in 14 structures by 0.56 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 1 out of 7 assignments used, quality = 0.90: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.4 2.3=100 HG2 GLN 101 - HE21 GLN 105 poor 16 97 25 66 2.1-9.6 ~1229=14, 5.9/1223=14, 3269/1342=14, 1228/1.7=14...(10) HG2 GLN 101 - HE21 GLN 405 far 2 97 3 - 3.9-75.3 HB2 PRO 98 - HE21 GLN 405 far 2 92 3 - 4.6-79.0 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 6.4-12.4 HG2 GLU 85 - HE21 GLN 105 far 0 99 0 - 7.3-23.3 QG GLN 105 - HE21 GLN 405 far 0 90 0 - 7.9-54.2 Violated in 4 structures by 0.02 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 2 out of 13 assignments used, quality = 0.98: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.8-4.1 3.8=100 HB2 GLN 101 + HE21 GLN 105 OK 32 63 63 80 2.6-8.3 1229/1.7=26, 6.0/496=24, 5.8/1223=24, ~1229=15...(12) HG3 PRO 98 - HE21 GLN 405 far 2 89 3 - 3.5-80.4 HB2 GLN 101 - HE21 GLN 405 far 2 63 3 - 4.1-73.7 HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 5.6-13.2 QB GLN 105 - HE21 GLN 405 far 0 97 0 - 6.7-52.9 HG3 PRO 97 - HE21 GLN 405 far 0 92 0 - 7.6-77.1 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 7.8-13.9 HG2 PRO 109 - HE21 GLN 405 far 0 81 0 - 8.2-68.1 QG PRO 126 - HE21 GLN 105 far 0 89 0 - 8.7-22.4 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 8.9-13.8 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 9.4-15.5 HB2 PRO 112 - HE21 GLN 105 far 0 95 0 - 9.8-19.1 Violated in 3 structures by 0.02 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.80: QB ALA 102 + HE21 GLN 105 OK 80 87 93 100 2.3-6.7 2.1/496=84, ~497=60, 1796/2.3=54, ~1588=47...(11) QB ALA 115 - HE21 GLN 105 far 9 76 13 - 5.9-10.9 QB ALA 102 - HE21 GLN 405 far 2 87 3 - 4.8-45.7 QB ALA 115 - HE21 GLN 405 far 0 76 0 - 7.5-41.8 Violated in 16 structures by 0.62 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 13 assignments used, quality = 0.51: QD1 LEU 93 + HE21 GLN 105 OK 51 89 58 99 2.3-13.0 3273/2.3=73, 2.1/1342=65, 3297=52, ~1231=45...(8) HB3 LEU 96 - HE21 GLN 105 poor 13 100 38 34 4.1-12.7 1230/1.7=17, ~3503=9, 3333/1221=6, ~3505=5 QD1 LEU 118 - HE21 GLN 105 far 12 93 13 - 5.5-11.6 QG2 ILE 100 - HE21 GLN 105 poor 10 87 25 48 5.3-9.2 6.5/1223=24, 8.1/496=16, 1230/1.7=10, 6.7/1222=6 QG2 ILE 100 - HE21 GLN 405 far 4 87 5 - 3.2-44.2 HB3 LEU 96 - HE21 GLN 405 far 2 100 3 - 5.0-74.4 QD1 LEU 93 - HE21 GLN 405 far 2 89 3 - 5.2-41.5 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 6.4-12.4 QD2 LEU 118 - HE21 GLN 405 far 0 100 0 - 7.2-38.5 QD1 LEU 118 - HE21 GLN 405 far 0 93 0 - 7.7-40.9 QG1 VAL 88 - HE21 GLN 105 far 0 97 0 - 8.7-17.3 QG1 VAL 77 - HE21 GLN 405 far 0 92 0 - 8.8-31.3 QD2 LEU 86 - HE21 GLN 105 far 0 63 0 - 9.8-21.7 Violated in 12 structures by 2.04 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 12 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.0-3.2 4.0=100 HB2 LEU 118 - H GLY 106 far 8 60 13 - 5.5-9.8 HG2 PRO 109 - H GLY 106 far 2 93 3 - 5.9-8.6 QG PRO 126 - H GLY 406 far 2 73 3 - 5.6-60.6 HB2 LEU 118 - H GLY 406 far 0 60 0 - 6.0-70.7 QB GLN 105 - H GLY 406 far 0 100 0 - 6.7-53.3 QB GLU 114 - H GLY 106 far 0 78 0 - 6.8-12.4 HG3 PRO 98 - H GLY 406 far 0 97 0 - 7.0-77.1 QG PRO 126 - H GLY 106 far 0 73 0 - 8.0-20.8 HG2 PRO 109 - H GLY 406 far 0 93 0 - 8.4-68.8 QB GLU 114 - H GLY 406 far 0 78 0 - 8.5-50.0 QB PRO 75 - H GLY 106 far 0 100 0 - 9.7-30.6 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 6 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 2.0-4.7 4.3=100 HG2 GLN 101 - H GLY 106 far 2 100 3 - 6.6-11.3 HB2 PRO 98 - H GLY 406 far 0 78 0 - 7.3-75.3 HG2 GLU 114 - H GLY 106 far 0 95 0 - 8.1-14.7 HG2 GLN 101 - H GLY 406 far 0 100 0 - 8.5-72.0 QG GLN 105 - H GLY 406 far 0 76 0 - 8.5-51.4 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 = 0.93: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.4 2.3=100 HG2 GLN 101 + HE22 GLN 105 OK 27 97 35 80 3.1-10.1 2.9/1229=29, 1.8/1229=23, 3269/1231=18, 6.7/497=16...(10) HG2 GLN 101 - HE22 GLN 405 far 2 97 3 - 2.6-76.1 HB2 PRO 98 - HE22 GLN 405 far 2 92 3 - 3.7-80.3 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 7.1-12.1 QG GLN 105 - HE22 GLN 405 far 0 90 0 - 7.3-55.0 HG2 GLU 85 - HE22 GLN 105 far 0 99 0 - 8.5-22.5 HG2 GLU 76 - HE22 GLN 405 far 0 100 0 - 9.7-54.1 HG2 GLU 114 - HE22 GLN 105 far 0 99 0 - 9.8-17.7 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 11 assignments used, quality = 0.58: HB2 GLN 101 + HE22 GLN 105 OK 42 99 60 70 2.7-8.7 6.0/497=27, 2.9/1228=17, 2.9/4100=16, 1222/1.7=13...(10) HG3 GLN 101 + HE22 GLN 105 OK 28 97 43 69 1.9-10.3 4100=23, 6.7/497=23, 1.8/1228=21, ~1222=11...(8) HB2 GLN 101 - HE22 GLN 405 far 2 99 3 - 3.4-75.0 HG3 GLN 101 - HE22 GLN 405 far 2 97 3 - 2.2-76.3 QB GLU 99 - HE22 GLN 405 far 0 87 0 - 7.2-58.4 HB3 PRO 97 - HE22 GLN 405 far 0 60 0 - 7.2-79.2 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 7.5-12.8 QG PRO 126 - HE22 GLN 405 far 0 100 0 - 9.5-57.8 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.7-15.3 HB3 PRO 58 - HE22 GLN 105 far 0 97 0 - 9.9-15.5 QG PRO 126 - HE22 GLN 105 far 0 100 0 - 10.0-23.7 Violated in 11 structures by 0.96 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 13 assignments used, quality = 0.51: QD1 LEU 93 + HE22 GLN 105 OK 51 89 58 100 1.8-11.9 3273/2.3=79, 2.1/1231=68, 1224/1.7=59, ~1342=55...(8) HB3 LEU 96 - HE22 GLN 105 poor 20 100 35 56 4.8-11.6 390/521=18, 1224/1.7=15, 3333/1228=11, ~3503=10...(7) QG2 ILE 100 - HE22 GLN 105 poor 11 87 25 52 5.3-10.6 8.1/497=19, 6.7/1229=18, 1224/1.7=12, 6.8/1229=12 QD1 LEU 93 - HE22 GLN 405 far 4 89 5 - 6.0-42.6 QG2 ILE 100 - HE22 GLN 405 far 4 87 5 - 3.9-44.8 HB3 LEU 96 - HE22 GLN 405 far 2 100 3 - 4.4-75.7 QD1 LEU 118 - HE22 GLN 105 lone 0 93 23 1 5.6-11.7 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 6.7-12.7 QD2 LEU 118 - HE22 GLN 405 far 0 100 0 - 8.1-39.1 QD1 LEU 118 - HE22 GLN 405 far 0 93 0 - 8.2-41.6 QG1 VAL 77 - HE22 GLN 405 far 0 92 0 - 8.3-30.3 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 9.4-16.3 QD2 LEU 86 - HE22 GLN 105 far 0 63 0 - 9.8-20.8 Violated in 12 structures by 1.95 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.70: QD2 LEU 93 + HE22 GLN 105 OK 70 100 70 100 2.0-11.3 1342/1.7=78, ~3273=67, ~3297=56, 881/521=55...(10) QD1 LEU 89 - HE22 GLN 105 far 9 93 10 - 3.2-14.9 QD2 LEU 93 - HE22 GLN 405 far 5 100 5 - 5.1-43.4 QD1 LEU 89 - HE22 GLN 405 far 0 93 0 - 8.8-39.0 Violated in 13 structures by 1.12 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.95: QG GLN 107 + H GLN 107 OK 95 99 100 95 2.1-4.1 4.4=53, 4.4/491=37, 3588/528=25, ~508=18...(17) HG2 GLU 81 - H GLN 107 far 0 92 0 - 8.9-26.4 Violated in 9 structures by 0.18 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 73 100 100 2.1-3.4 3.2=100 QG GLU 125 - H GLN 107 far 0 85 0 - 5.3-19.0 HB2 PRO 126 - H GLN 407 far 0 97 0 - 6.8-76.6 QG GLU 125 - H GLN 407 far 0 85 0 - 8.0-58.6 HB2 PRO 126 - H GLN 107 far 0 97 0 - 8.4-24.5 QG GLU 99 - H GLN 107 far 0 92 0 - 9.2-12.7 HB VAL 88 - H GLN 107 far 0 100 0 - 9.9-24.4 Violated in 3 structures by 0.02 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 16 assignments used, quality = 0.00: HB VAL 104 - H GLN 107 poor 18 97 23 82 3.6-5.7 3.0/528=37, 1.9/1235=31, 3577/509=22, ~3617=10...(11) HB2 ARG 103 - H GLN 107 far 2 83 3 - 4.7-8.2 HG LEU 93 - H GLN 107 far 2 81 3 - 3.7-15.7 HG LEU 93 - H GLN 407 far 2 81 3 - 4.4-66.3 HB3 PRO 126 - H GLN 407 far 0 99 0 - 5.5-77.0 QB ARG 123 - H GLN 407 far 0 100 0 - 5.9-59.7 HB2 PRO 109 - H GLN 107 far 0 92 0 - 6.0-8.8 HB2 PRO 109 - H GLN 407 far 0 92 0 - 6.3-67.0 QB ARG 123 - H GLN 107 far 0 100 0 - 7.0-15.3 HB2 ARG 103 - H GLN 407 far 0 83 0 - 7.6-71.7 HB3 GLN 101 - H GLN 107 far 0 71 0 - 7.9-9.8 HB3 PRO 98 - H GLN 407 far 0 95 0 - 7.9-74.8 QG PRO 75 - H GLN 107 far 0 97 0 - 8.2-31.6 HB3 PRO 126 - H GLN 107 far 0 99 0 - 9.0-24.9 HB VAL 104 - H GLN 407 far 0 97 0 - 9.4-67.4 HB3 GLN 101 - H GLN 407 far 0 71 0 - 9.8-68.5 Violated in 20 structures by 1.30 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 2 out of 16 assignments used, quality = 0.82: QQG VAL 104 + H GLN 107 OK 68 68 100 100 2.1-4.4 1.9/1234=89, 2.3/528=63, 3.6/509=37, 5.2/490=33...(19) QD2 LEU 118 + H GLN 107 OK 43 89 50 98 3.7-8.8 3933/3.2=56, 3934/1232=49, 3938/528=39, ~3935=36...(12) QD2 LEU 118 - H GLN 407 far 2 89 3 - 5.2-40.7 QD1 LEU 122 - H GLN 107 far 2 60 3 - 5.2-10.6 QQG VAL 104 - H GLN 407 far 0 68 0 - 5.7-23.9 QD1 ILE 100 - H GLN 107 far 0 87 0 - 5.7-11.2 QG2 ILE 100 - H GLN 107 far 0 100 0 - 6.3-10.2 QG2 VAL 77 - H GLN 107 far 0 96 0 - 7.3-30.7 QG2 ILE 100 - H GLN 407 far 0 100 0 - 7.4-42.2 QD1 LEU 122 - H GLN 407 far 0 60 0 - 7.9-45.4 QG1 VAL 77 - H GLN 107 far 0 100 0 - 8.9-32.8 QG1 VAL 88 - H GLN 107 far 0 98 0 - 9.0-20.8 QD1 ILE 100 - H GLN 407 far 0 87 0 - 9.1-44.9 HB3 LEU 96 - H GLN 107 far 0 78 0 - 9.1-12.8 QG1 VAL 77 - H GLN 407 far 0 100 0 - 9.5-29.4 HB3 LEU 96 - H GLN 407 far 0 78 0 - 9.9-68.7 Violated in 3 structures by 0.04 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.2-3.5 2.3=100 HG3 GLN 59 - HE21 GLN 107 far 0 89 0 - 9.7-21.5 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 407 far 2 87 3 - 4.9-78.7 QG GLU 125 + HE21 GLN 107 far 2 68 3 - 3.8-21.0 QG GLU 125 + HE21 GLN 407 far 0 68 0 - 6.0-60.6 HB2 PRO 126 + HE21 GLN 107 far 0 87 0 - 7.8-25.7 QG GLU 99 + HE21 GLN 107 far 0 99 0 - 8.1-13.4 HB VAL 88 + HE21 GLN 107 far 0 99 0 - 9.2-25.6 Violated in 20 structures by 5.94 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 2 out of 14 assignments used, quality = 0.78: HB VAL 104 + HE21 GLN 107 OK 65 97 68 98 3.3-7.5 3.0/489=59, 1243/1.7=44, 1.9/1240=42, ~488=39...(15) HB2 ARG 103 + HE21 GLN 107 OK 38 83 63 74 3.0-8.6 3.0/507=30, 5.8/489=30, 1243/1.7=25, 4.8/1240=22...(6) HB2 PRO 109 - HE21 GLN 107 poor 16 92 30 58 2.6-9.9 3689/1240=20, 451/489=13, 3.0/3708=9, 3.0/3707=8...(10) HG LEU 93 - HE21 GLN 107 far 10 81 13 - 2.3-17.0 HB3 PRO 126 - HE21 GLN 407 far 2 99 3 - 3.3-79.1 QB ARG 123 - HE21 GLN 407 far 2 100 3 - 5.1-59.8 QG PRO 75 - HE21 GLN 107 far 2 97 3 - 5.5-32.6 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 5.7-15.8 HG LEU 93 - HE21 GLN 407 far 0 81 0 - 6.4-66.5 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 6.5-11.7 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 7.7-25.2 HB2 ARG 103 - HE21 GLN 407 far 0 83 0 - 9.2-71.8 HB3 PRO 98 - HE21 GLN 407 far 0 95 0 - 9.4-74.8 HB2 PRO 109 - HE21 GLN 407 far 0 92 0 - 9.9-67.2 Violated in 9 structures by 0.28 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 2 out of 5 assignments used, quality = 0.79: HB3 LEU 118 + HE21 GLN 107 OK 73 97 75 99 2.0-9.5 3586/489=53, ~3936=52, ~3934=52, 3.1/1240=43...(12) QB ALA 102 + HE21 GLN 107 OK 22 97 33 70 4.9-9.8 6.9/489=32, 5.1/507=27, 6.3/1240=20, 5.5/1238=15 HB3 LEU 118 - HE21 GLN 407 far 0 97 0 - 6.4-72.1 HG3 ARG 78 - HE21 GLN 107 far 0 76 0 - 8.5-35.7 QB ALA 102 - HE21 GLN 407 far 0 97 0 - 9.7-44.8 Violated in 8 structures by 0.59 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 2 out of 17 assignments used, quality = 0.79: QD2 LEU 118 + HE21 GLN 107 OK 55 89 63 99 1.8-8.7 3934/2.3=60, 3933/4.0=42, 1244/1.7=41, ~3936=40...(18) QQG VAL 104 + HE21 GLN 107 OK 54 68 80 98 1.9-5.9 2.3/489=54, ~488=37, 1.9/1238=33, ~3588=30...(20) QD1 LEU 122 - HE21 GLN 107 far 9 60 15 - 4.1-10.9 QG2 ILE 100 - HE21 GLN 107 far 5 100 5 - 4.0-10.5 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 5.6-11.4 QG2 VAL 77 - HE21 GLN 107 far 0 96 0 - 5.8-31.2 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 6.9-13.0 QG1 VAL 77 - HE21 GLN 107 far 0 100 0 - 7.0-33.3 QQG VAL 104 - HE21 GLN 407 far 0 68 0 - 7.2-24.0 QD2 LEU 86 - HE21 GLN 107 far 0 99 0 - 7.5-23.4 QG1 VAL 88 - HE21 GLN 107 far 0 98 0 - 7.8-21.5 QG2 ILE 100 - HE21 GLN 407 far 0 100 0 - 7.9-42.3 QD1 LEU 122 - HE21 GLN 407 far 0 60 0 - 7.9-45.4 QD2 LEU 118 - HE21 GLN 407 far 0 89 0 - 8.1-40.9 HB3 LEU 96 - HE21 GLN 407 far 0 78 0 - 9.4-68.7 QG1 VAL 77 - HE21 GLN 407 far 0 100 0 - 9.6-30.9 QD1 ILE 100 - HE21 GLN 407 far 0 87 0 - 9.8-44.9 Violated in 8 structures by 0.34 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: QG GLU 125 + HE22 GLN 107 far 2 68 3 - 4.1-19.7 HB2 PRO 126 + HE22 GLN 407 far 0 87 0 - 6.2-79.6 HB2 PRO 126 + HE22 GLN 107 far 0 87 0 - 7.2-25.3 QG GLU 125 + HE22 GLN 407 far 0 68 0 - 7.4-61.4 QG GLU 99 + HE22 GLN 107 far 0 99 0 - 7.5-12.9 HB VAL 88 + HE22 GLN 107 far 0 99 0 - 8.1-24.5 Violated in 20 structures by 5.13 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 2.1-3.5 2.3=100 QB GLU 90 - HE22 GLN 107 far 0 87 0 - 7.2-21.0 HG2 GLU 113 - HE22 GLN 107 far 0 96 0 - 8.4-17.8 QB GLU 90 - HE22 GLN 407 far 0 87 0 - 9.5-41.8 HG3 GLN 59 - HE22 GLN 107 far 0 100 0 - 9.8-21.0 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 = 0.91: HB VAL 104 + HE22 GLN 107 OK 82 97 85 99 3.3-6.7 3.0/488=66, 1238/1.7=47, ~489=47, 4.4/512=44...(14) HB2 ARG 103 + HE22 GLN 107 OK 47 83 73 78 2.8-8.3 5.8/488=35, 6.3/512=29, 1238/1.7=28, ~507=25...(6) HB2 PRO 109 - HE22 GLN 107 far 14 92 15 - 4.0-9.8 HG LEU 93 - HE22 GLN 107 far 10 81 13 - 3.4-16.1 QB ARG 123 - HE22 GLN 107 far 2 100 3 - 5.1-16.0 QB ARG 123 - HE22 GLN 407 far 2 100 3 - 5.4-60.3 HB3 PRO 126 - HE22 GLN 407 far 2 99 3 - 4.5-80.0 HG LEU 93 - HE22 GLN 407 far 0 81 0 - 6.8-67.0 QG PRO 75 - HE22 GLN 107 far 0 97 0 - 7.0-31.7 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 7.2-24.9 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 7.3-11.0 HB2 ARG 103 - HE22 GLN 407 far 0 83 0 - 8.3-72.5 HB2 PRO 109 - HE22 GLN 407 far 0 92 0 - 9.0-67.9 HB3 PRO 98 - HE22 GLN 407 far 0 95 0 - 9.7-75.3 HB3 GLN 101 - HE22 GLN 407 far 0 71 0 - 9.7-69.2 Violated in 5 structures by 0.08 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 2 out of 14 assignments used, quality = 0.85: QD2 LEU 118 + HE22 GLN 107 OK 70 97 73 99 2.6-8.7 3934/2.3=67, 3933/4.0=48, 3914=46, ~3936=42...(14) QD1 LEU 118 + HE22 GLN 107 OK 52 63 85 98 2.0-6.8 3936/2.3=44, 2.1/3914=43, ~3934=41, 3935/4.0=32...(16) QG2 ILE 100 - HE22 GLN 107 far 2 100 3 - 3.5-10.1 QD1 ILE 100 - HE22 GLN 107 far 2 73 3 - 5.2-11.1 QD1 LEU 118 - HE22 GLN 407 far 0 63 0 - 6.5-41.9 QG2 ILE 100 - HE22 GLN 407 far 0 100 0 - 6.9-42.8 QD2 LEU 118 - HE22 GLN 407 far 0 97 0 - 7.0-41.4 QG2 VAL 77 - HE22 GLN 107 far 0 87 0 - 7.1-32.3 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 7.5-12.2 QG1 VAL 88 - HE22 GLN 107 far 0 100 0 - 7.6-20.7 QG1 VAL 77 - HE22 GLN 107 far 0 100 0 - 8.1-34.4 QD1 ILE 100 - HE22 GLN 407 far 0 73 0 - 8.5-45.4 QD2 LEU 86 - HE22 GLN 107 far 0 93 0 - 8.8-23.6 HB3 LEU 96 - HE22 GLN 407 far 0 90 0 - 9.3-69.3 Violated in 7 structures by 0.31 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 1.9-4.7 4.4=100 QG GLN 105 - H ARG 108 poor 19 71 28 - 5.2-9.3 QG GLN 105 - H ARG 408 far 0 71 0 - 8.2-49.9 HG2 GLU 81 - H ARG 108 far 0 99 0 - 9.8-27.5 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 6 assignments used, quality = 0.00: QG GLU 125 + H ARG 108 far 0 68 0 - 6.5-18.5 QG GLU 125 + H ARG 408 far 0 68 0 - 7.6-56.6 HB VAL 88 + H ARG 108 far 0 99 0 - 9.8-24.2 QG GLU 99 + H ARG 108 far 0 99 0 - 9.8-15.2 HB2 PRO 126 + H ARG 108 far 0 87 0 - 9.8-26.7 HB2 PRO 126 + H ARG 408 far 0 87 0 - 9.9-74.3 Violated in 20 structures by 6.98 A. Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 3 out of 10 assignments used, quality = 0.91: HG2 PRO 109 + H ARG 108 OK 77 83 95 98 3.1-5.9 2.3/501=91, 6.7=38, 1.8/1249=32, ~1276=20...(9) HB2 LEU 118 + H ARG 108 OK 43 100 73 60 1.7-9.5 3.1/1251=33, 3.1/1251=27, 3672/4.8=12, 3676/3706=7 QB GLU 114 + H ARG 108 OK 26 96 35 77 4.9-8.5 3856/5.9=40, 3880/1251=15, 3672/4.8=14, 1254/7.1=14...(9) HB2 LEU 118 - H ARG 408 far 2 100 3 - 3.0-67.9 QG GLU 90 - H ARG 408 far 0 93 0 - 7.1-40.7 QB GLU 114 - H ARG 408 far 0 96 0 - 7.2-48.2 QG GLU 90 - H ARG 108 far 0 93 0 - 7.3-17.5 HB2 PRO 112 - H ARG 108 far 0 63 0 - 7.6-14.5 QB GLU 85 - H ARG 108 far 0 100 0 - 7.9-20.2 HG2 PRO 109 - H ARG 408 far 0 83 0 - 9.5-67.0 Violated in 3 structures by 0.04 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 12 assignments used, quality = 0.00: HG LEU 118 + H ARG 108 far 16 93 18 - 3.9-8.1 HB3 ARG 103 + H ARG 108 far 2 100 3 - 5.4-11.3 HG LEU 118 + H ARG 408 far 0 93 0 - 5.5-69.1 HB3 GLU 125 + H ARG 408 far 0 92 0 - 6.5-74.6 HB2 LEU 93 + H ARG 108 far 0 97 0 - 7.1-15.3 HG LEU 122 + H ARG 408 far 0 93 0 - 7.8-73.9 HB3 PRO 112 + H ARG 108 far 0 96 0 - 7.9-14.2 HB2 LEU 93 + H ARG 408 far 0 97 0 - 8.1-64.1 HG LEU 122 + H ARG 108 far 0 93 0 - 8.2-14.8 HB3 GLU 113 + H ARG 108 far 0 100 0 - 8.7-14.3 HB3 GLU 125 + H ARG 108 far 0 92 0 - 9.6-20.5 HB2 ARG 124 + H ARG 408 far 0 76 0 - 9.6-77.1 Violated in 20 structures by 1.94 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 2 out of 12 assignments used, quality = 0.97: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.2-4.1 3.9=100 HG3 PRO 109 + H ARG 108 OK 48 63 85 90 3.3-6.1 2.3/501=72, 1.8/1247=29, 6.7=22, 1276/3.0=20...(8) HG3 ARG 123 - H ARG 408 far 0 73 0 - 7.5-77.1 HB2 LEU 86 - H ARG 108 far 0 96 0 - 7.7-26.1 QB LEU 84 - H ARG 108 far 0 81 0 - 7.8-24.0 HG2 ARG 78 - H ARG 108 far 0 99 0 - 8.5-32.1 HB3 ARG 124 - H ARG 408 far 0 78 0 - 8.8-76.9 HB2 ARG 108 - H ARG 408 far 0 95 0 - 9.2-67.1 HB2 LEU 62 - H ARG 108 far 0 73 0 - 9.4-24.7 QE MET 83 - H ARG 108 far 0 100 0 - 9.5-25.7 HG LEU 86 - H ARG 108 far 0 60 0 - 9.5-25.0 HB3 ARG 74 - H ARG 108 far 0 81 0 - 9.9-35.9 Violated in 1 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 122 + H ARG 108 far 0 90 0 - 6.7-14.5 HB3 LEU 122 + H ARG 408 far 0 90 0 - 7.9-72.8 QG ARG 74 + H ARG 108 far 0 100 0 - 9.4-33.7 QB ALA 95 + H ARG 408 far 0 65 0 - 9.5-36.6 Violated in 20 structures by 6.62 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 2 out of 15 assignments used, quality = 0.99: QD2 LEU 118 + H ARG 108 OK 94 100 95 100 2.5-6.5 3933/4.0=72, 3934/4.4=65, 3939/501=63, 3914/6.5=27...(14) QD1 LEU 118 + H ARG 108 OK 78 81 98 99 2.3-6.0 3935/4.0=60, 3940/501=58, 3936/4.4=53, 3924/5.9=34...(15) QD1 LEU 93 - H ARG 108 poor 18 73 38 67 3.4-13.0 3275/4.8=40, 3279/500=20, 3270/6.7=18, 3675/3706=10 QD2 LEU 118 - H ARG 408 far 2 100 3 - 5.2-39.6 QG2 ILE 100 - H ARG 108 far 2 97 3 - 5.6-11.3 QD1 LEU 118 - H ARG 408 far 2 81 3 - 4.5-41.5 QD1 LEU 93 - H ARG 408 far 2 73 3 - 5.3-37.1 QG2 VAL 77 - H ARG 108 far 2 71 3 - 5.6-28.9 QG1 VAL 88 - H ARG 108 far 0 100 0 - 6.7-20.1 QG1 VAL 77 - H ARG 108 far 0 99 0 - 6.9-30.9 QG1 VAL 77 - H ARG 408 far 0 99 0 - 7.4-28.1 QD2 LEU 86 - H ARG 108 far 0 81 0 - 8.4-21.2 HB3 LEU 96 - H ARG 108 far 0 98 0 - 9.2-16.0 QG2 VAL 77 - H ARG 408 far 0 71 0 - 9.4-27.3 QG2 ILE 100 - H ARG 408 far 0 97 0 - 9.9-42.5 Violated in 1 structures by 0.03 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 2.8-5.8 1.8/1253=90, 3867/560=67, 3868/537=67, 2.5/1254=50...(11) HG2 GLU 85 - H GLY 110 far 7 95 8 - 5.7-27.6 QG GLN 105 - H GLY 110 far 0 76 0 - 6.8-12.8 HG2 GLU 76 - H GLY 110 far 0 97 0 - 6.8-40.3 HG2 GLN 101 - H GLY 110 far 0 100 0 - 7.4-16.8 HG2 GLU 85 - H GLY 410 far 0 95 0 - 7.5-58.7 HB2 PRO 58 - H GLY 110 far 0 90 0 - 7.6-17.7 HG2 GLU 76 - H GLY 410 far 0 97 0 - 8.1-51.3 QG GLN 105 - H GLY 410 far 0 76 0 - 9.6-51.4 HG2 GLN 101 - H GLY 410 far 0 100 0 - 9.8-72.1 Violated in 13 structures by 0.48 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 1 out of 13 assignments used, quality = 0.37: HG3 GLU 114 + H GLY 110 OK 37 60 63 99 2.6-6.8 1.8/1252=67, 2.5/1254=46, 4.8/539=40, 3863/537=37...(10) HB2 LEU 89 - H GLY 110 poor 19 71 28 - 4.5-22.0 HB2 LEU 89 - H GLY 410 far 4 71 5 - 4.4-62.7 HG3 GLU 113 - H GLY 110 far 2 89 3 - 5.6-11.2 HG3 GLU 81 - H GLY 110 far 0 81 0 - 6.2-30.9 HG3 GLU 85 - H GLY 110 far 0 87 0 - 6.6-26.2 HB VAL 119 - H GLY 410 far 0 60 0 - 6.9-67.5 HG3 GLU 85 - H GLY 410 far 0 87 0 - 6.9-59.0 HB2 MET 83 - H GLY 110 far 0 81 0 - 7.0-30.5 HB VAL 119 - H GLY 110 far 0 60 0 - 7.5-12.5 HG2 PRO 58 - H GLY 110 far 0 83 0 - 8.4-16.8 HG3 GLU 81 - H GLY 410 far 0 81 0 - 9.0-57.7 HG3 GLU 114 - H GLY 410 far 0 60 0 - 9.2-62.8 Violated in 13 structures by 0.78 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 15 assignments used, quality = 0.99: QB GLU 114 + H GLY 110 OK 97 100 98 99 2.4-5.0 3857/537=56, 3856/560=47, 2.5/1253=47, 2.5/1252=39...(16) HG2 PRO 109 + H GLY 110 OK 82 99 90 92 1.7-5.1 3.8/560=54, 5.0=41, 1.8/1256=27, 1260/537=25...(12) HB2 LEU 118 - H GLY 110 far 5 98 5 - 4.9-9.5 QB GLU 85 - H GLY 110 far 5 97 5 - 4.4-22.9 QB GLU 85 - H GLY 410 far 2 97 3 - 4.7-43.1 QB PRO 75 - H GLY 110 far 2 76 3 - 5.1-31.4 QG GLU 90 - H GLY 110 far 0 63 0 - 5.9-15.8 HB2 LEU 118 - H GLY 410 far 0 98 0 - 6.1-63.4 QB GLN 105 - H GLY 110 far 0 89 0 - 7.4-12.6 QG GLU 90 - H GLY 410 far 0 63 0 - 7.6-42.4 HB2 PRO 112 - H GLY 110 far 0 93 0 - 7.8-9.9 QB GLU 114 - H GLY 410 far 0 100 0 - 8.0-44.9 QB GLN 105 - H GLY 410 far 0 89 0 - 8.1-50.2 QB PRO 75 - H GLY 410 far 0 76 0 - 8.9-38.6 QB GLN 59 - H GLY 110 far 0 100 0 - 9.0-18.6 Violated in 2 structures by 0.03 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 16 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 1.4-4.2 3.9=100 HG LEU 118 - H GLY 110 far 10 81 13 - 4.1-7.9 HB2 LEU 93 - H GLY 110 far 4 89 5 - 5.1-16.2 HG LEU 122 - H GLY 110 far 0 81 0 - 5.9-16.5 HB3 GLU 113 - H GLY 110 far 0 100 0 - 6.7-10.1 HB3 ARG 103 - H GLY 110 far 0 100 0 - 6.8-16.3 HB2 LEU 93 - H GLY 410 far 0 89 0 - 7.7-66.0 HB3 PRO 112 - H GLY 110 far 0 100 0 - 7.8-9.6 HB2 ARG 124 - H GLY 410 far 0 90 0 - 8.1-73.5 HG LEU 118 - H GLY 410 far 0 81 0 - 8.3-64.6 QB ALA 61 - H GLY 110 far 0 83 0 - 8.8-18.4 HB3 GLU 81 - H GLY 410 far 0 68 0 - 8.9-58.0 HB3 GLU 81 - H GLY 110 far 0 68 0 - 8.9-29.1 HB3 GLU 113 - H GLY 410 far 0 100 0 - 9.2-65.9 HB2 ARG 124 - H GLY 110 far 0 90 0 - 9.5-21.4 HG LEU 122 - H GLY 410 far 0 81 0 - 10.0-70.1 Violated in 2 structures by 0.01 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 2 out of 17 assignments used, quality = 0.91: HG3 PRO 109 + H GLY 110 OK 80 81 100 100 1.7-4.0 5.0=86, 3.8/560=81, 1262/537=67, 1.8/1254=45...(15) HB2 ARG 108 + H GLY 110 OK 56 99 68 84 2.5-6.7 6.1/560=45, 7.6=25, 3669/5.6=24, 3668/5.6=22...(6) QB LEU 84 - H GLY 110 far 9 93 10 - 4.2-24.9 QD LYS 80 - H GLY 110 far 2 63 3 - 5.3-28.5 HG3 ARG 123 - H GLY 410 far 0 89 0 - 6.5-73.3 QE MET 83 - H GLY 110 far 0 100 0 - 7.2-27.0 QB ARG 48 - H GLY 410 far 0 95 0 - 7.4-42.6 HB3 ARG 124 - H GLY 410 far 0 60 0 - 7.7-73.2 HG2 ARG 70 - H GLY 110 far 0 71 0 - 7.8-33.2 HG2 ARG 78 - H GLY 110 far 0 100 0 - 8.0-35.3 HB2 ARG 108 - H GLY 410 far 0 99 0 - 8.1-62.8 HG3 ARG 103 - H GLY 110 far 0 68 0 - 8.8-14.8 QB LEU 84 - H GLY 410 far 0 93 0 - 8.9-40.0 HG2 ARG 78 - H GLY 410 far 0 100 0 - 8.9-56.9 HB2 LEU 62 - H GLY 110 far 0 89 0 - 9.0-22.5 HG3 ARG 123 - H GLY 110 far 0 89 0 - 9.4-19.7 HB2 LEU 86 - H GLY 110 far 0 100 0 - 9.9-24.2 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 3 out of 16 assignments used, quality = 1.00: QD2 LEU 118 + H GLY 110 OK 97 100 98 100 1.9-6.7 3689/3.9=55, 3939/5.6=53, 3685/3.9=49, 3879/1252=46...(15) QD1 LEU 118 + H GLY 110 OK 80 81 100 99 1.8-6.1 3924/3693=65, 3940/5.6=47, 3689/3.9=35, 3685/3.9=33...(14) QD1 LEU 93 + H GLY 110 OK 50 73 75 90 2.2-15.3 3275/5.6=40, 2.1/1258=39, 3270/5.0=35, ~3715=21...(11) QG1 VAL 88 - H GLY 110 far 12 100 13 - 5.8-20.4 QG1 VAL 77 - H GLY 110 far 10 99 10 - 3.4-33.0 QD1 LEU 93 - H GLY 410 far 7 73 10 - 4.0-38.6 QG2 VAL 77 - H GLY 110 far 5 71 8 - 2.5-30.7 QD2 LEU 118 - H GLY 410 far 2 100 3 - 5.9-35.9 QG1 VAL 88 - H GLY 410 far 2 100 3 - 6.5-35.3 QG1 VAL 77 - H GLY 410 far 2 99 3 - 3.8-26.8 QG2 ILE 100 - H GLY 110 far 2 97 3 - 6.3-13.5 QD1 LEU 118 - H GLY 410 far 2 81 3 - 6.1-38.4 QG2 VAL 77 - H GLY 410 far 2 71 3 - 5.2-26.9 HB3 LEU 96 - H GLY 110 far 0 98 0 - 8.8-15.9 QD2 LEU 86 - H GLY 110 far 0 81 0 - 8.9-22.8 QG2 ILE 100 - H GLY 410 far 0 97 0 - 10.0-41.7 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 2 out of 4 assignments used, quality = 0.92: QD1 LEU 89 + H GLY 110 OK 80 99 83 97 2.6-17.3 3194/537=71, 3713/3.0=55, 3737/559=47, 3715/3.0=41...(7) QD2 LEU 93 + H GLY 110 OK 63 97 73 90 2.6-13.8 3276/5.6=43, 3266/5.0=38, 3715/3.0=26, 1264/537=22...(10) QD1 LEU 89 - H GLY 410 far 10 99 10 - 1.9-34.9 QD2 LEU 93 - H GLY 410 far 10 97 10 - 5.3-39.4 Violated in 4 structures by 0.76 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 10 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 2.4-5.0 2.5/3857=79, 3868=76, 1.8/3863=69, 504/555=58...(12) HG2 GLU 85 - H SER 111 far 7 100 8 - 4.1-27.5 HG2 GLU 81 - H SER 111 far 0 68 0 - 6.2-31.2 HG2 GLU 85 - H SER 411 far 0 100 0 - 6.7-59.5 HG2 GLU 76 - H SER 111 far 0 100 0 - 6.8-39.7 HG2 GLU 81 - H SER 411 far 0 68 0 - 6.9-58.5 QG GLN 105 - H SER 111 far 0 98 0 - 7.5-13.2 HB2 PRO 58 - H SER 111 far 0 100 0 - 7.8-18.8 HG2 GLU 76 - H SER 411 far 0 100 0 - 9.4-52.0 HG2 GLN 101 - H SER 111 far 0 89 0 - 9.4-15.0 Violated in 6 structures by 0.18 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 15 assignments used, quality = 1.00: QB GLU 114 + H SER 111 OK 99 100 100 99 2.2-3.5 3857=66, 2.5/555=37, 2.5/1259=35, 3.4/563=32...(19) HG2 PRO 109 + H SER 111 OK 63 99 70 91 2.7-5.4 2.3/1261=43, 1.8/1262=32, 3.8/553=29, 5.0/537=21...(13) QB GLU 85 - H SER 111 far 5 97 5 - 3.4-23.0 QB GLU 85 - H SER 411 far 2 97 3 - 3.9-43.9 HB2 PRO 112 - H SER 111 far 0 93 0 - 5.8-7.5 HB2 LEU 118 - H SER 111 far 0 98 0 - 5.9-9.2 QG GLU 90 - H SER 111 far 0 63 0 - 6.2-15.2 QB PRO 75 - H SER 111 far 0 76 0 - 7.0-31.5 HB2 LEU 118 - H SER 411 far 0 98 0 - 8.1-62.7 QB GLN 105 - H SER 111 far 0 89 0 - 8.2-12.7 QG GLU 90 - H SER 411 far 0 63 0 - 8.3-41.4 QB PRO 75 - H SER 411 far 0 76 0 - 8.5-39.3 QB GLN 59 - H SER 111 far 0 100 0 - 9.0-19.2 QB GLN 105 - H SER 411 far 0 89 0 - 9.6-49.5 QB GLU 114 - H SER 411 far 0 100 0 - 9.9-44.0 Violated in 7 structures by 0.12 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-4.0 2.3/553=67, 2.3/1262=53, 3.9/537=53, 3700=47...(16) HB3 PRO 112 - H SER 111 far 0 78 0 - 5.8-7.1 QB ARG 66 - H SER 111 far 0 71 0 - 6.1-25.4 HB2 LYS 80 - H SER 111 far 0 95 0 - 6.6-34.7 QB ARG 66 - H SER 411 far 0 71 0 - 7.8-42.1 HG LEU 96 - H SER 111 far 0 96 0 - 8.1-16.6 QB ALA 61 - H SER 111 far 0 99 0 - 8.7-19.0 Violated in 2 structures by 0.01 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 1 out of 19 assignments used, quality = 0.81: HG3 PRO 109 + H SER 111 OK 81 81 100 100 2.4-4.6 2.3/1261=84, 3.8/553=62, 2.3/3702=54, 5.0/537=52...(17) QB LEU 84 - H SER 111 far 12 93 13 - 4.5-24.6 HB2 ARG 108 - H SER 111 far 10 99 10 - 5.2-8.4 QB ARG 48 - H SER 411 far 0 95 0 - 6.8-41.6 QE MET 83 - H SER 111 far 0 100 0 - 7.0-26.7 QB LEU 84 - H SER 411 far 0 93 0 - 7.1-40.7 HG2 ARG 70 - H SER 111 far 0 71 0 - 7.4-33.8 QD LYS 80 - H SER 111 far 0 63 0 - 7.6-29.9 HB2 ARG 108 - H SER 411 far 0 99 0 - 7.9-61.8 HG2 ARG 78 - H SER 111 far 0 100 0 - 7.9-35.0 HB2 LEU 62 - H SER 111 far 0 89 0 - 8.0-23.5 HG2 ARG 78 - H SER 411 far 0 100 0 - 8.1-57.6 HG3 ARG 103 - H SER 111 far 0 68 0 - 8.2-14.9 HG3 ARG 123 - H SER 411 far 0 89 0 - 8.3-72.3 HB2 LEU 86 - H SER 111 far 0 100 0 - 8.6-23.8 HB2 LEU 62 - H SER 411 far 0 89 0 - 8.6-64.7 QD LYS 80 - H SER 411 far 0 63 0 - 9.7-38.1 HB3 ARG 124 - H SER 411 far 0 60 0 - 9.9-72.2 HG3 ARG 123 - H SER 111 far 0 89 0 - 10.0-18.5 Violated in 2 structures by 0.01 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.90: QB ALA 115 + H SER 111 OK 90 90 100 100 1.7-4.1 1284/566=74, 3686/1261=58, 5.0/3857=49, 5.0/555=45...(21) HG LEU 62 - H SER 111 far 0 63 0 - 6.1-22.6 HG LEU 62 - H SER 411 far 0 63 0 - 8.2-65.7 QB ALA 102 - H SER 111 far 0 71 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.78: QD1 LEU 89 + H SER 111 OK 67 81 85 97 2.1-17.6 3737/2.9=55, 3194=53, 2.1/3199=49, 3713/3.5=29...(9) QD2 LEU 93 + H SER 111 OK 32 100 48 68 3.8-14.1 3266/1262=23, 3293/566=14, 1258/537=14, 3715/3.5=14...(11) QD1 LEU 89 - H SER 411 far 8 81 10 - 2.9-35.6 QD2 LEU 93 - H SER 411 far 2 100 3 - 4.8-38.3 Violated in 11 structures by 1.17 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 4 out of 14 assignments used, quality = 0.99: QD2 LEU 118 + H SER 111 OK 87 100 88 99 2.3-6.4 3879/1259=44, 3685/1261=38, 3880/3857=37, 3882/555=32...(16) QD1 LEU 118 + H SER 111 OK 85 93 95 96 3.6-5.7 3924/553=52, 3922/566=27, 3685/1261=26, 3880/3857=24...(14) QD1 LEU 93 + H SER 111 OK 42 89 63 76 2.6-15.4 3270/1262=33, 2.1/1264=30, 3299/566=20, 3275/8.6=14...(8) QG1 VAL 88 + H SER 111 OK 30 97 33 96 4.7-20.2 3033/3041=50, 6.5/3194=31, 6.5/3199=30, 3777/6.7=29...(10) QG1 VAL 77 - H SER 111 far 9 92 10 - 2.9-32.5 QD1 LEU 93 - H SER 411 far 9 89 10 - 4.1-37.6 QG1 VAL 88 - H SER 411 far 2 97 3 - 5.0-34.2 QG1 VAL 77 - H SER 411 far 2 92 3 - 4.8-27.3 QG2 ILE 100 - H SER 111 far 0 87 0 - 6.9-13.2 QD2 LEU 118 - H SER 411 far 0 100 0 - 7.4-35.2 QD1 LEU 118 - H SER 411 far 0 93 0 - 7.9-37.7 QD2 LEU 86 - H SER 111 far 0 63 0 - 8.6-22.4 HB3 LEU 96 - H SER 111 far 0 100 0 - 8.9-15.6 QD2 LEU 86 - H SER 411 far 0 63 0 - 9.6-29.0 Violated in 2 structures by 0.03 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 1.6-3.1 1.8/1267=79, 3818=68, 3.0/1268=68, 3.0/3827=58...(22) HG2 GLN 59 - H GLU 113 far 0 78 0 - 5.8-21.3 HG2 GLN 59 - H GLU 413 far 0 78 0 - 6.9-66.3 QB GLU 90 - H GLU 113 far 0 98 0 - 9.3-16.5 HB3 CYS 69 - H GLU 113 far 0 63 0 - 9.3-24.8 HG3 GLN 64 - H GLU 113 far 0 100 0 - 9.8-26.5 QB GLU 90 - H GLU 413 far 0 98 0 - 9.9-41.3 Violated in 0 structures by 0.00 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 2.2-3.6 1.8/1266=68, 3820=67, 3.0/1268=63, 1431/2.9=61...(20) HG3 GLU 81 - H GLU 113 far 15 99 15 - 3.1-32.4 HG3 GLU 81 - H GLU 413 far 0 99 0 - 5.4-59.9 HG3 GLU 67 - H GLU 113 far 0 65 0 - 8.9-31.6 HB2 MET 83 - H GLU 113 far 0 99 0 - 9.5-29.3 Violated in 3 structures by 0.05 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.64: HB2 GLU 113 + H GLU 113 OK 64 65 100 98 2.2-3.0 1.8/3827=53, 4.0=49, 3.0/1267=42, 3.0/1266=40...(21) Violated in 0 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.12 A): 2 out of 9 assignments used, quality = 1.00: HB3 PRO 112 + H GLU 113 OK 97 100 100 97 2.9-4.4 3.9=49, 3.0/549=39, 3.0/547=23, 3791/1274=21...(24) HB3 GLU 113 + H GLU 113 OK 94 96 100 99 3.5-3.6 1.8/1268=67, 3827=54, 3.0/1267=41, 3.0/1266=38...(20) HB3 PRO 109 - H GLU 113 far 2 83 3 - 3.3-7.6 HG LEU 118 - H GLU 113 far 0 63 0 - 6.6-8.8 QB ALA 61 - H GLU 113 far 0 95 0 - 7.5-18.8 HB2 LEU 93 - H GLU 113 far 0 73 0 - 7.8-16.3 QB ALA 61 - H GLU 413 far 0 95 0 - 8.5-37.5 HG LEU 122 - H GLU 113 far 0 63 0 - 9.8-17.5 HB2 ARG 74 - H GLU 113 far 0 92 0 - 9.8-33.8 Violated in 20 structures by 0.23 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.99: QB ALA 115 + H GLU 113 OK 97 97 100 100 3.7-5.1 2.9/543=71, 1691/634=56, 4.6/1271=48, 1678/1275=46...(21) HG LEU 62 + H GLU 113 OK 57 100 58 100 2.6-23.3 2.1/1274=77, 2.1/1275=73, ~3837=51, 2280/1273=35...(16) HG LEU 62 - H GLU 413 far 5 100 5 - 4.1-64.1 HB3 LEU 93 - H GLU 113 far 0 71 0 - 8.8-15.4 HB3 LEU 93 - H GLU 413 far 0 71 0 - 9.0-65.1 Violated in 2 structures by 0.01 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.1-5.1 1663=96, 3842/2.9=87, 1619/1274=63, 2.9/634=62...(18) HB2 LEU 73 - H GLU 113 far 0 100 0 - 9.5-29.8 Violated in 10 structures by 0.15 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 far 10 100 10 - 4.7-8.7 QG2 VAL 77 + H GLU 113 far 5 98 5 - 5.7-29.5 QG1 VAL 77 + H GLU 113 far 3 68 5 - 5.5-31.7 QD1 LEU 122 + H GLU 113 far 0 99 0 - 6.9-13.4 QD2 LEU 86 + H GLU 113 far 0 95 0 - 7.2-21.9 QD2 LEU 122 + H GLU 113 far 0 98 0 - 7.6-15.7 QG2 ILE 100 + H GLU 113 far 0 76 0 - 8.0-13.5 QG2 VAL 77 + H GLU 413 far 0 98 0 - 8.2-28.6 QG1 VAL 77 + H GLU 413 far 0 68 0 - 8.5-29.3 QQG VAL 104 + H GLU 413 far 0 100 0 - 9.0-23.9 QD1 ILE 100 + H GLU 113 far 0 100 0 - 9.2-13.8 Violated in 18 structures by 1.77 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 1 out of 8 assignments used, quality = 0.44: QD1 LEU 65 + H GLU 113 OK 44 93 48 98 5.1-18.5 2361/1275=60, 3790/5.0=53, 3793/3.9=45, 3744/3.6=42...(9) QD1 LEU 84 - H GLU 113 far 9 63 15 - 5.9-24.7 QD1 LEU 65 - H GLU 413 far 7 93 8 - 5.9-33.5 QD1 LEU 87 - H GLU 113 far 2 63 3 - 5.7-20.5 QD1 LEU 84 - H GLU 413 far 0 63 0 - 6.7-30.8 QD1 LEU 87 - H GLU 413 far 0 63 0 - 7.8-27.9 HG LEU 73 - H GLU 113 far 0 73 0 - 9.7-27.7 Violated in 20 structures by 2.88 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.90: QD1 LEU 62 + H GLU 113 OK 90 100 90 100 2.6-20.4 3837/2.9=78, 2307=77, 2.1/1275=71, 1619/1663=63...(22) QD1 LEU 62 - H GLU 413 far 10 100 10 - 2.7-37.0 Violated in 3 structures by 1.23 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 5 assignments used, quality = 0.88: QD2 LEU 62 + H GLU 113 OK 88 98 90 100 2.9-19.0 2.1/1274=80, 2266/3.9=72, 3746/3.6=64, 3751/3.9=60...(23) QD2 LEU 62 - H GLU 413 far 10 98 10 - 4.1-35.2 QD1 LEU 73 - H GLU 113 far 0 93 0 - 7.5-23.1 QD1 LEU 73 - H GLU 413 far 0 93 0 - 9.0-29.6 Violated in 2 structures by 1.39 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 11 assignments used, quality = 0.78: HG2 GLU 114 + H GLU 114 OK 78 78 100 100 1.9-4.3 2.5/1277=70, 3869=68, 1.8/3864=60, 504/3.0=43...(17) HG2 GLU 81 - H GLU 114 far 10 100 10 - 3.4-29.6 HG2 GLU 81 - H GLU 414 far 0 100 0 - 5.4-57.7 HG2 GLU 85 - H GLU 114 far 0 78 0 - 6.8-25.8 HG2 GLU 76 - H GLU 114 far 0 71 0 - 6.8-37.1 HB2 PRO 58 - H GLU 114 far 0 85 0 - 6.8-20.6 QG GLN 107 - H GLU 114 far 0 68 0 - 6.8-11.6 HB2 PRO 58 - H GLU 414 far 0 85 0 - 7.6-66.7 HG2 GLU 85 - H GLU 414 far 0 78 0 - 7.7-58.9 QG GLN 105 - H GLU 114 far 0 96 0 - 9.6-14.9 HB2 PRO 98 - H GLU 114 far 0 95 0 - 10.0-20.8 Violated in 5 structures by 0.13 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 11 assignments used, quality = 0.89: QB GLU 114 + H GLU 114 OK 89 90 100 98 2.1-2.9 3.4=62, 2.5/1276=44, 2.5/3864=37, 3859/534=33...(19) HG2 PRO 109 - H GLU 114 far 2 99 3 - 3.8-8.1 HB2 PRO 112 - H GLU 114 far 0 100 0 - 4.6-5.9 QB GLU 85 - H GLU 114 far 0 71 0 - 5.0-21.7 QB GLN 59 - H GLU 114 far 0 96 0 - 5.4-20.9 HB2 LEU 118 - H GLU 114 far 0 76 0 - 6.0-9.2 QB GLU 85 - H GLU 414 far 0 71 0 - 6.3-43.3 HB3 PRO 58 - H GLU 114 far 0 76 0 - 6.5-19.5 QB GLN 59 - H GLU 414 far 0 96 0 - 7.6-47.6 HB3 PRO 58 - H GLU 414 far 0 76 0 - 7.8-67.5 QB PRO 75 - H GLU 114 far 0 98 0 - 8.4-29.5 Violated in 4 structures by 0.02 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 2 out of 13 assignments used, quality = 0.89: QD2 LEU 118 + H GLU 114 OK 84 89 95 99 4.1-5.4 3882/3.0=72, 3879/3869=49, 3880/3.4=39, 3876/3864=35...(13) QG1 VAL 88 + H GLU 114 OK 34 98 38 91 4.8-18.5 3794/3807=40, 3743/3803=33, 6.5/1279=30, 3796/6.8=28...(9) QQG VAL 104 - H GLU 114 far 10 68 15 - 4.3-7.8 QG1 VAL 77 - H GLU 114 far 7 100 8 - 5.0-30.4 QG1 VAL 88 - H GLU 414 far 5 98 5 - 5.4-32.5 QG2 VAL 77 - H GLU 114 far 5 96 5 - 5.0-28.2 QD1 LEU 122 - H GLU 114 far 0 60 0 - 6.2-12.5 QG2 ILE 100 - H GLU 114 far 0 100 0 - 7.4-12.6 QQG VAL 104 - H GLU 414 far 0 68 0 - 7.5-23.1 QG2 VAL 77 - H GLU 414 far 0 96 0 - 8.0-27.8 QG1 VAL 77 - H GLU 414 far 0 100 0 - 8.2-28.7 QD1 ILE 100 - H GLU 114 far 0 87 0 - 8.8-13.0 QD2 LEU 86 - H GLU 114 far 0 99 0 - 8.9-20.4 Violated in 13 structures by 0.20 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.61 A): 1 out of 8 assignments used, quality = 0.46: QD2 LEU 89 + H GLU 114 OK 46 76 63 97 4.5-17.1 1287/534=81, 1680/5.8=45, 3199/563=41, 3744/3803=23...(9) QD2 LEU 89 - H GLU 414 far 8 76 10 - 4.4-35.0 QD1 LEU 65 - H GLU 114 far 0 99 0 - 6.7-17.7 QD1 LEU 84 - H GLU 114 far 0 81 0 - 6.7-23.6 QD1 LEU 87 - H GLU 114 far 0 81 0 - 7.3-19.1 QD1 LEU 65 - H GLU 414 far 0 99 0 - 7.4-33.0 QD1 LEU 84 - H GLU 414 far 0 81 0 - 8.5-29.1 QD1 LEU 87 - H GLU 414 far 0 81 0 - 9.3-26.4 Violated in 17 structures by 2.40 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 2 out of 11 assignments used, quality = 0.98: HB3 GLU 113 + H GLU 114 OK 96 100 100 96 2.9-4.0 3827/535=40, 4.6=39, 1.8/3828=35, 3.0/3817=35...(15) HB3 PRO 109 + H GLU 114 OK 44 65 80 85 1.9-6.6 1283/534=44, 3.9/539=23, ~3856=18, 3700/563=16...(12) HG LEU 118 - H GLU 114 far 0 81 0 - 5.0-6.9 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.0-6.4 HB3 GLU 81 - H GLU 114 far 0 68 0 - 5.5-30.1 HB3 GLU 81 - H GLU 414 far 0 68 0 - 7.9-57.9 QB ALA 61 - H GLU 114 far 0 83 0 - 8.2-18.4 HB2 LEU 93 - H GLU 114 far 0 89 0 - 8.4-14.7 HB3 ARG 103 - H GLU 114 far 0 100 0 - 8.7-16.9 HG LEU 122 - H GLU 114 far 0 81 0 - 8.8-15.7 QB ALA 61 - H GLU 414 far 0 83 0 - 9.4-37.1 Violated in 16 structures by 0.15 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 2.7-4.7 3870=83, 2.5/3859=76, 1276/534=72, 1.8/3865=71...(19) HB2 PRO 58 - H ALA 115 far 2 96 3 - 5.3-18.4 HG2 GLU 81 - H ALA 115 far 2 96 3 - 5.5-28.5 HB2 PRO 58 - H ALA 415 far 0 96 0 - 6.5-67.6 HG2 GLU 85 - H ALA 115 far 0 92 0 - 6.8-25.0 HG2 GLU 81 - H ALA 415 far 0 96 0 - 7.2-57.4 HB2 PRO 98 - H ALA 115 far 0 99 0 - 8.2-18.9 QG GLN 105 - H ALA 115 far 0 100 0 - 8.3-12.8 HG2 GLU 76 - H ALA 115 far 0 87 0 - 8.9-36.8 HG2 GLU 85 - H ALA 415 far 0 92 0 - 9.4-58.2 Violated in 7 structures by 0.10 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 2 out of 12 assignments used, quality = 0.99: QB GLU 114 + H ALA 115 OK 97 98 100 99 2.2-3.2 3859=65, 1277/534=53, 2.5/1281=38, 2.5/3865=35...(21) HG2 PRO 109 + H ALA 115 OK 73 100 75 97 3.2-6.2 2.3/1283=52, 2.3/3704=29, 3.8/573=25, ~3686=18...(18) HB2 LEU 118 - H ALA 115 far 2 90 3 - 4.2-7.3 HB2 PRO 112 - H ALA 115 far 0 99 0 - 4.9-6.7 QB GLU 85 - H ALA 115 far 0 87 0 - 6.1-20.8 QB GLU 85 - H ALA 415 far 0 87 0 - 6.4-42.6 QB GLN 59 - H ALA 115 far 0 100 0 - 6.4-19.1 QB GLN 59 - H ALA 415 far 0 100 0 - 7.8-49.2 QB GLN 105 - H ALA 115 far 0 97 0 - 8.6-12.3 QB PRO 75 - H ALA 115 far 0 90 0 - 9.4-28.9 HB2 LEU 118 - H ALA 415 far 0 90 0 - 9.7-65.1 QB GLN 105 - H ALA 415 far 0 97 0 - 9.7-51.8 Violated in 1 structures by 0.00 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 1 out of 9 assignments used, quality = 0.89: HB3 PRO 109 + H ALA 115 OK 89 95 95 99 1.8-4.9 2.3/573=44, 3703=43, 3686/2.9=43, 1.8/3704=40...(20) HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.1-6.7 HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.2-6.0 HB3 ARG 103 - H ALA 115 far 0 89 0 - 6.5-14.7 QB ALA 61 - H ALA 115 far 0 99 0 - 7.0-17.3 HG LEU 96 - H ALA 115 far 0 71 0 - 7.3-13.7 HG LEU 96 - H ALA 415 far 0 71 0 - 8.3-69.8 QB ALA 61 - H ALA 415 far 0 99 0 - 8.6-38.6 HB2 LYS 80 - H ALA 115 far 0 68 0 - 9.7-31.8 Violated in 4 structures by 0.12 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 5 assignments used, quality = 0.90: QB ALA 115 + H ALA 115 OK 90 90 100 99 2.0-2.3 2.9=90, 1691/565=31, 1680/1287=30, 3686/1283=23...(22) HG LEU 62 - H ALA 115 far 0 63 0 - 4.5-21.0 HG LEU 62 - H ALA 415 far 0 63 0 - 6.1-65.4 QB ALA 102 - H ALA 115 far 0 71 0 - 9.4-13.8 QB ALA 115 - H ALA 415 far 0 90 0 - 9.8-38.5 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 2 assignments used, quality = 0.88: QB ALA 116 + H ALA 115 OK 88 89 100 99 3.9-4.4 2.9/565=68, 4.6/1284=44, 1619/1288=35, 3842/567=33...(22) QB ALA 116 - H ALA 415 far 0 89 0 - 9.9-38.8 Violated in 20 structures by 0.52 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.08 A): 3 out of 15 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 97 100 98 100 2.8-4.1 3937/2.9=65, 3917=48, ~3942=42, 3882/3.6=39...(23) QD1 LEU 118 + H ALA 115 OK 76 81 95 100 2.5-5.7 3942/2.9=60, 3922=39, ~3937=38, 2.1/3917=34...(22) QD1 LEU 93 + H ALA 115 OK 24 73 43 77 3.2-13.3 2.1/3293=24, 3299=18, 3252/2.9=18, ~3253=16...(13) QG1 VAL 88 - H ALA 115 far 7 100 8 - 4.1-17.6 QD1 LEU 93 - H ALA 415 far 7 73 10 - 5.0-37.4 QG1 VAL 88 - H ALA 415 far 2 100 3 - 5.0-34.0 QG2 ILE 100 - H ALA 115 far 2 97 3 - 5.4-11.0 QG2 VAL 77 - H ALA 115 far 0 71 0 - 5.7-27.9 QG1 VAL 77 - H ALA 115 far 0 99 0 - 5.7-30.2 QG1 VAL 77 - H ALA 415 far 0 99 0 - 8.1-29.4 QG2 VAL 77 - H ALA 415 far 0 71 0 - 8.2-28.5 QD2 LEU 118 - H ALA 415 far 0 100 0 - 8.7-37.2 HB3 LEU 96 - H ALA 115 far 0 98 0 - 9.1-12.4 QD2 LEU 86 - H ALA 115 far 0 81 0 - 9.3-20.1 QD1 LEU 118 - H ALA 415 far 0 81 0 - 9.7-39.7 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 = 0.41: QD2 LEU 89 + H ALA 115 OK 41 76 58 94 3.4-15.9 1680/2.9=72, 1279/534=42, 979/565=28, 3199/566=26...(6) QD2 LEU 89 - H ALA 415 far 8 76 10 - 3.5-36.0 QD1 LEU 65 - H ALA 115 far 0 99 0 - 6.4-16.8 QD1 LEU 65 - H ALA 415 far 0 99 0 - 6.7-34.5 QD1 LEU 84 - H ALA 115 far 0 81 0 - 6.9-22.9 QD1 LEU 87 - H ALA 115 far 0 81 0 - 8.2-18.8 QD1 LEU 87 - H ALA 415 far 0 81 0 - 9.1-27.9 QD1 LEU 84 - H ALA 415 far 0 81 0 - 9.5-28.5 Violated in 16 structures by 2.53 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 62 + H ALA 115 OK 90 100 90 100 3.0-18.1 1619/1285=72, 978/565=68, 1274/543=51, 3745/3804=51...(18) QD1 LEU 62 - H ALA 415 far 10 100 10 - 3.1-37.9 Violated in 5 structures by 1.13 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.29: HB2 ASP 120 + H ALA 117 OK 29 73 40 99 5.3-7.9 1492/2.9=61, ~1485=58, ~3899=57, 1490/1695=55...(10) HB2 ASP 120 - H ALA 417 far 0 73 0 - 7.3-70.3 QB TYR 52 - H ALA 117 far 0 100 0 - 8.0-13.1 Violated in 20 structures by 1.61 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 2 out of 9 assignments used, quality = 0.94: HB2 PRO 58 + H ALA 117 OK 89 100 90 99 2.7-17.4 2132/1294=76, 2136/3.6=68, 2.3/1291=42, 156/130=34...(10) HG2 GLU 114 + H ALA 117 OK 41 99 43 99 4.5-7.2 4.2/577=69, 2.5/1292=60, 6.3/1295=40, 7.2/575=29...(10) HB2 PRO 58 - H ALA 417 far 10 100 10 - 4.6-67.1 HG2 GLN 101 - H ALA 117 far 0 73 0 - 6.5-15.0 QG GLN 105 - H ALA 117 far 0 100 0 - 7.4-14.8 HG2 GLU 81 - H ALA 117 far 0 85 0 - 8.1-24.8 HB2 PRO 98 - H ALA 117 far 0 100 0 - 8.8-18.5 HG2 GLN 101 - H ALA 417 far 0 73 0 - 8.9-69.0 HG2 GLU 81 - H ALA 417 far 0 85 0 - 9.7-56.2 Violated in 5 structures by 0.16 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 2 out of 9 assignments used, quality = 0.75: HG2 PRO 58 + H ALA 117 OK 51 83 73 85 3.8-19.2 1621/1294=47, 2.3/1290=41, 3890/3.6=23, 1489/1289=13...(10) HB VAL 119 + H ALA 117 OK 50 60 85 97 4.7-6.6 2.1/1298=70, 3960/3.6=41, 1621/1294=29, 1489/1289=21...(13) HG3 GLU 114 - H ALA 117 poor 17 60 28 - 4.6-6.9 HG2 PRO 58 - H ALA 417 far 6 83 8 - 4.6-69.7 HG3 GLU 113 - H ALA 117 far 0 89 0 - 6.4-9.1 HB2 LEU 89 - H ALA 117 far 0 71 0 - 8.4-15.8 QG GLU 54 - H ALA 117 far 0 76 0 - 9.1-15.0 HG3 GLU 81 - H ALA 117 far 0 81 0 - 9.5-26.0 HG3 GLU 114 - H ALA 417 far 0 60 0 - 9.7-65.1 Violated in 17 structures by 0.34 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 2 out of 12 assignments used, quality = 0.94: QB GLU 114 + H ALA 117 OK 90 96 95 99 4.4-5.4 2.5/577=73, 3860/533=40, 5.0/1295=39, 5.3/575=32...(14) HB2 LEU 118 + H ALA 117 OK 39 100 40 98 4.3-6.1 3.9/574=69, 3.0/1293=56, 5.5/1695=39, 3.1/1297=32...(10) HG2 PRO 109 - H ALA 117 far 8 83 10 - 4.7-7.8 QB GLN 59 - H ALA 117 far 7 90 8 - 4.8-20.8 QB GLN 59 - H ALA 417 far 2 90 3 - 5.4-48.0 HB2 PRO 112 - H ALA 117 far 0 63 0 - 6.7-8.4 HG2 PRO 109 - H ALA 417 far 0 83 0 - 7.5-66.1 QG GLU 90 - H ALA 117 far 0 93 0 - 8.3-15.6 HG3 PRO 97 - H ALA 117 far 0 68 0 - 8.6-13.6 QB GLU 85 - H ALA 117 far 0 100 0 - 9.1-17.7 HB2 GLU 60 - H ALA 117 far 0 100 0 - 9.4-22.3 QB GLU 114 - H ALA 417 far 0 96 0 - 9.8-48.2 Violated in 20 structures by 0.51 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 9 assignments used, quality = 0.96: HG LEU 118 + H ALA 117 OK 96 99 98 99 3.1-4.9 3912/574=79, 974/533=45, 2.1/1297=42, 528/6.3=29...(16) HB3 GLU 113 - H ALA 117 far 7 98 8 - 5.5-7.2 HB3 ARG 103 - H ALA 117 far 0 97 0 - 5.9-12.4 HB2 LEU 93 - H ALA 117 far 0 100 0 - 6.1-12.9 HB3 GLN 101 - H ALA 117 far 0 76 0 - 6.6-14.7 HG LEU 122 - H ALA 117 far 0 99 0 - 7.2-11.4 HB3 PRO 112 - H ALA 117 far 0 85 0 - 7.4-9.3 HG LEU 122 - H ALA 417 far 0 99 0 - 7.7-72.3 HB3 GLU 125 - H ALA 117 far 0 99 0 - 8.9-17.6 Violated in 1 structures by 0.03 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 116 + H ALA 117 OK 100 100 100 100 2.4-3.0 1659=90, 2.9/533=49, 1624/2.9=36, 4.7/1695=28...(23) Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 115 + H ALA 117 OK 99 100 100 99 4.0-4.9 1691/533=59, 4.6/1294=40, 5.0/577=32, 2.1/576=29...(16) HG LEU 62 - H ALA 117 far 0 99 0 - 5.2-17.4 QB ALA 115 - H ALA 417 far 0 100 0 - 6.6-37.4 HG LEU 62 - H ALA 417 far 0 99 0 - 6.8-64.0 Violated in 20 structures by 0.63 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.1 1695=100, 1694/574=44, 1693/533=26, 4.7/1294=18...(11) QG ARG 108 - H ALA 417 far 0 100 0 - 6.8-50.3 HB2 LEU 96 - H ALA 117 far 0 83 0 - 6.9-11.9 QG ARG 108 - H ALA 117 far 0 100 0 - 7.2-12.6 QB ALA 63 - H ALA 117 far 0 71 0 - 7.6-19.7 QB ALA 63 - H ALA 417 far 0 71 0 - 8.8-34.2 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 10 assignments used, quality = 0.98: QD2 LEU 118 + H ALA 117 OK 94 97 98 100 1.9-5.1 2.1/1293=76, 4.8/574=61, 5.6/1695=45, 3882/577=39...(17) QD1 LEU 118 + H ALA 117 OK 61 63 98 99 3.2-5.8 2.1/1293=76, 4.8/574=61, 5.6/1695=45, 6.3/1298=28...(13) QG2 ILE 100 - H ALA 117 far 5 100 5 - 3.9-9.5 QD1 ILE 100 - H ALA 117 far 2 73 3 - 5.5-10.4 HB3 LEU 96 - H ALA 117 far 0 90 0 - 6.9-12.0 QG1 VAL 88 - H ALA 117 far 0 100 0 - 7.0-14.3 QG1 VAL 88 - H ALA 417 far 0 100 0 - 7.4-32.8 QG1 VAL 77 - H ALA 117 far 0 100 0 - 7.6-26.8 QD1 LEU 118 - H ALA 417 far 0 63 0 - 8.4-40.6 QG2 VAL 77 - H ALA 117 far 0 87 0 - 8.8-24.5 Violated in 1 structures by 0.02 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.60: QG1 VAL 119 + H ALA 117 OK 60 65 95 97 3.2-6.1 2.1/1291=38, 3883/3.6=35, 6.6/574=32, 6.9/1296=28...(15) QG2 VAL 88 - H ALA 417 far 0 98 0 - 7.5-30.4 QG2 VAL 88 - H ALA 117 far 0 98 0 - 8.7-15.6 QG1 VAL 119 - H ALA 417 far 0 65 0 - 9.4-40.4 Violated in 14 structures by 0.28 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 62 + H ALA 117 OK 90 100 90 100 3.8-15.4 1619/1294=95, 978/533=75, 2303=57, 3837/575=49...(12) QD1 LEU 62 - H ALA 417 far 10 100 10 - 3.9-36.7 Violated in 6 structures by 1.37 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 29 assignments used, quality = 0.97: QB ARG 123 + H ARG 123 OK 94 96 100 98 2.2-3.0 3.4=65, 2.5/4044=32, 2.5/4043=30, 4.0/609=26...(18) HG LEU 122 + H ARG 123 OK 52 65 90 89 1.9-4.4 3.0/1884=24, 4.3/3985=24, 3.0/1881=23, 3988/593=20...(15) HG LEU 118 - H LEU 118 poor 19 24 98 80 1.6-3.2 528/2.9=25, 5.0=20, ~887=19, 2.1/3921=17...(12) HB2 PRO 109 - H LEU 118 far 3 22 13 - 4.1-7.9 HB3 GLN 101 - H ARG 123 far 2 97 3 - 3.3-13.4 HB VAL 104 - H LEU 118 far 2 46 5 - 2.2-9.7 HB3 GLU 125 - H ARG 123 far 2 68 3 - 4.3-8.6 HG LEU 118 - H ARG 423 far 2 65 3 - 3.8-74.5 HB VAL 104 - H LEU 418 far 1 46 3 - 4.1-66.7 QB ARG 123 - H LEU 418 far 0 41 0 - 4.7-57.8 HG LEU 122 - H LEU 418 far 0 24 0 - 5.3-73.8 HG LEU 122 - H LEU 118 far 0 24 0 - 5.4-9.5 HB3 PRO 126 - H ARG 123 far 0 83 0 - 5.7-13.0 HB2 PRO 109 - H ARG 423 far 0 60 0 - 5.7-74.1 HB3 GLN 101 - H LEU 118 far 0 42 0 - 5.9-14.7 HG LEU 122 - H ARG 423 far 0 65 0 - 6.4-79.8 HB VAL 104 - H ARG 423 far 0 100 0 - 6.6-74.6 HB VAL 104 - H ARG 123 far 0 100 0 - 6.6-13.1 HG LEU 118 - H ARG 123 far 0 65 0 - 6.8-9.8 HB2 PRO 109 - H LEU 418 far 0 22 0 - 7.1-66.3 HB3 PRO 126 - H LEU 118 far 0 33 0 - 7.3-20.1 HB3 PRO 98 - H ARG 123 far 0 65 0 - 7.9-15.5 HB3 GLU 125 - H LEU 118 far 0 26 0 - 8.0-16.3 QB ARG 123 - H LEU 118 far 0 41 0 - 8.2-10.4 QB ARG 123 - H ARG 423 far 0 96 0 - 9.0-61.1 HG LEU 118 - H LEU 418 far 0 24 0 - 9.0-68.8 HB3 PRO 98 - H LEU 118 far 0 24 0 - 9.5-17.9 HB3 GLN 101 - H LEU 418 far 0 42 0 - 9.5-68.5 HB3 GLU 125 - H LEU 418 far 0 26 0 - 9.7-74.8 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.19 A): 2 out of 19 assignments used, quality = 1.00: HG2 ARG 123 + H ARG 123 OK 99 100 100 99 1.8-3.7 4044=49, 1231/2.9=48, 1.8/4043=43, 2.5/1300=36...(18) HB2 LEU 122 + H ARG 123 OK 70 73 100 96 2.1-4.5 3.0/3985=44, 4.0/593=35, 1.8/1881=33, 4.6=33...(18) HB3 ARG 124 - H ARG 123 far 9 71 13 - 4.5-6.2 HB ILE 100 - H ARG 123 far 2 98 3 - 3.3-12.0 HG2 ARG 103 - H LEU 118 far 0 43 0 - 5.1-10.9 HG2 ARG 103 - H ARG 123 far 0 98 0 - 5.1-12.9 HG2 ARG 103 - H ARG 423 far 0 98 0 - 5.3-79.8 HB2 LEU 122 - H LEU 118 far 0 28 0 - 5.8-7.8 HB2 LEU 122 - H ARG 423 far 0 73 0 - 6.0-78.6 HB ILE 100 - H LEU 118 far 0 43 0 - 6.9-11.0 HB2 LEU 122 - H LEU 418 far 0 28 0 - 7.6-72.0 HG2 ARG 123 - H LEU 418 far 0 46 0 - 7.6-75.3 HG2 ARG 123 - H LEU 118 far 0 46 0 - 7.9-11.3 HG2 ARG 123 - H ARG 423 far 0 100 0 - 8.7-80.0 HB3 ARG 124 - H LEU 418 far 0 27 0 - 8.8-76.9 HB3 ARG 124 - H ARG 423 far 0 71 0 - 9.1-82.5 HB ILE 100 - H ARG 423 far 0 98 0 - 9.4-77.1 HB3 ARG 124 - H LEU 118 far 0 27 0 - 9.6-14.7 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.6-11.6 Violated in 6 structures by 0.02 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 3 out of 21 assignments used, quality = 1.00: QD1 LEU 122 + H ARG 123 OK 98 99 100 100 1.2-4.6 3995/593=54, 4.0/3985=43, 4014/4.6=42, 5.0=39...(21) QD2 LEU 122 + H ARG 123 OK 98 98 100 100 1.8-4.6 3991/593=47, 3079/609=47, 4.0/3985=43, 3.1/1884=40...(19) QD1 ILE 100 + H ARG 123 OK 38 100 53 72 3.2-11.7 2729/612=34, 3484/2.9=27, 3484/3.6=12, 4039/3.4=12...(10) QQG VAL 104 - H LEU 118 poor 19 46 43 - 3.0-7.6 QG2 ILE 100 - H ARG 123 far 9 76 13 - 2.6-10.2 QD1 LEU 122 - H LEU 118 far 6 44 13 - 3.2-7.6 QQG VAL 104 - H ARG 423 far 5 100 5 - 4.5-29.1 QD1 LEU 122 - H ARG 423 far 5 99 5 - 4.3-49.1 QQG VAL 104 - H ARG 123 far 2 100 3 - 5.0-9.1 QD2 LEU 122 - H ARG 423 far 2 98 3 - 4.0-51.2 QG2 ILE 100 - H LEU 118 far 1 29 5 - 4.3-9.3 QQG VAL 104 - H LEU 418 far 1 46 3 - 4.4-23.2 QD2 LEU 122 - H LEU 418 far 1 43 3 - 4.9-45.8 QD1 ILE 100 - H LEU 118 far 0 46 0 - 5.6-9.3 QD2 LEU 122 - H LEU 118 far 0 43 0 - 5.6-9.3 QD1 LEU 122 - H LEU 418 far 0 44 0 - 6.0-44.5 QG2 ILE 100 - H ARG 423 far 0 76 0 - 6.9-46.7 QG1 VAL 77 - H LEU 118 far 0 26 0 - 8.1-26.7 QD1 ILE 100 - H ARG 423 far 0 100 0 - 8.1-49.1 QG2 VAL 77 - H LEU 118 far 0 43 0 - 9.1-24.3 QG2 ILE 100 - H LEU 418 far 0 29 0 - 9.1-41.3 Violated in 1 structures by 0.02 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 2.1-3.4 3.9=66, 3.0/3912=49, 3.1/3921=47, 4.6/531=36...(14) QB GLU 114 + H LEU 118 OK 26 100 33 81 3.8-6.4 1292/574=32, 3858=22, 2.5/3872=20, 3880/4.8=15...(10) HG2 PRO 109 - H LEU 118 far 17 95 18 - 3.4-6.3 QB GLN 105 - H LEU 118 far 2 73 3 - 3.9-13.2 HB2 LEU 118 - H ARG 423 far 1 46 3 - 2.1-76.8 HG2 PRO 109 - H ARG 423 far 0 40 0 - 5.1-74.1 HG3 PRO 97 - H ARG 123 far 0 34 0 - 5.7-14.4 HG2 PRO 109 - H LEU 418 far 0 95 0 - 5.8-66.2 QB GLN 105 - H ARG 123 far 0 28 0 - 6.0-14.0 QB GLN 59 - H LEU 118 far 0 98 0 - 6.7-20.2 QG GLU 90 - H ARG 123 far 0 32 0 - 6.7-21.0 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.9-9.1 QB GLU 114 - H ARG 423 far 0 46 0 - 7.1-52.5 HG3 PRO 98 - H ARG 123 far 0 36 0 - 7.4-16.4 QB GLN 59 - H LEU 418 far 0 98 0 - 7.5-48.1 QB GLN 105 - H ARG 423 far 0 28 0 - 8.4-59.0 HB2 PRO 112 - H LEU 118 far 0 81 0 - 8.4-10.2 QB GLU 114 - H LEU 418 far 0 100 0 - 8.6-47.3 QG GLU 90 - H LEU 118 far 0 81 0 - 8.6-15.8 QB GLN 105 - H LEU 418 far 0 73 0 - 8.8-51.9 HG3 PRO 97 - H LEU 118 far 0 85 0 - 9.0-12.9 QB GLN 59 - H ARG 423 far 0 43 0 - 9.0-50.8 QB GLN 59 - H ARG 123 far 0 43 0 - 9.7-17.7 HG3 PRO 97 - H ARG 423 far 0 34 0 - 9.8-76.9 HG2 PRO 109 - H ARG 123 far 0 40 0 - 9.8-13.7 HB2 LEU 118 - H LEU 418 far 0 100 0 - 9.9-70.1 Violated in 1 structures by 0.01 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 10 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 100 2.0-3.0 1694=97, 1695/574=68, 5.6/3921=17, 5.9/531=15...(12) QG ARG 108 - H LEU 418 far 0 97 0 - 5.0-49.3 HB2 LEU 96 - H ARG 123 far 0 24 0 - 5.6-14.1 QG ARG 108 - H LEU 118 far 0 97 0 - 6.0-11.0 QB ALA 117 - H ARG 423 far 0 46 0 - 6.7-44.3 QG ARG 108 - H ARG 423 far 0 42 0 - 6.8-52.6 QG ARG 108 - H ARG 123 far 0 42 0 - 7.3-16.8 HB2 LEU 96 - H LEU 118 far 0 65 0 - 7.4-11.5 QB ALA 117 - H ARG 123 far 0 46 0 - 7.6-10.1 QB ALA 117 - H LEU 418 far 0 100 0 - 9.7-39.2 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 21 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 1.7-3.8 887/2.9=64, 3916=58, 2.1/3921=57, 2.1/3912=57...(19) QD1 LEU 118 + H LEU 118 OK 80 81 100 100 1.8-4.1 3921=61, 2.1/3912=57, 2.1/3916=42, 3.1/1303=39...(17) QG2 ILE 100 - H LEU 118 far 5 97 5 - 4.3-9.3 QG2 ILE 100 - H ARG 123 far 4 42 10 - 2.6-10.2 QD1 LEU 93 - H LEU 118 far 2 73 3 - 4.2-9.5 QD2 LEU 118 - H ARG 423 far 1 46 3 - 4.1-45.4 QD2 LEU 118 - H ARG 123 far 1 46 3 - 4.6-9.1 QD1 LEU 118 - H ARG 423 far 1 32 3 - 2.0-46.1 QD1 LEU 93 - H ARG 123 far 1 28 3 - 3.8-14.1 HB3 LEU 96 - H ARG 123 far 0 43 0 - 5.3-13.5 QD1 LEU 118 - H ARG 123 far 0 32 0 - 5.7-9.3 QD1 LEU 118 - H LEU 418 far 0 81 0 - 6.6-40.5 QD1 LEU 93 - H LEU 418 far 0 73 0 - 6.6-37.7 QG2 ILE 100 - H ARG 423 far 0 42 0 - 6.9-46.7 HB3 LEU 96 - H LEU 118 far 0 98 0 - 7.5-11.3 QG1 VAL 88 - H LEU 118 far 0 100 0 - 7.8-13.8 QG1 VAL 77 - H LEU 118 far 0 99 0 - 8.1-26.7 QG1 VAL 88 - H LEU 418 far 0 100 0 - 8.7-32.8 QD2 LEU 118 - H LEU 418 far 0 100 0 - 9.0-40.0 QG2 VAL 77 - H LEU 118 far 0 71 0 - 9.1-24.3 QG2 ILE 100 - H LEU 418 far 0 97 0 - 9.1-41.3 Violated in 1 structures by 0.01 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 4 assignments used, quality = 0.00: HB2 PHE 92 + H VAL 119 far 4 81 5 - 5.8-10.4 HB3 PHE 92 + H VAL 119 far 0 57 0 - 7.2-11.8 HB2 PHE 92 + H VAL 419 far 0 81 0 - 8.8-64.9 HB3 PHE 92 + H VAL 419 far 0 57 0 - 9.1-64.0 Violated in 20 structures by 2.82 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + H VAL 119 far 0 97 0 - 8.0-10.8 QB TYR 52 + H VAL 419 far 0 97 0 - 9.7-50.2 Violated in 20 structures by 4.97 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.21: QG GLN 107 + H VAL 119 OK 21 92 33 70 4.6-11.7 3936/4.9=42, 3934/4.9=42, 2.3/627=11 HG3 GLN 59 - H VAL 419 far 0 100 0 - 6.1-70.6 HG3 GLN 59 - H VAL 119 far 0 100 0 - 6.4-19.6 QG GLN 107 - H VAL 419 far 0 92 0 - 6.5-49.7 HG2 GLU 113 - H VAL 119 far 0 96 0 - 9.0-11.1 QB GLU 90 - H VAL 119 far 0 87 0 - 9.2-14.5 Violated in 20 structures by 2.90 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.19 A): 2 out of 11 assignments used, quality = 0.93: HB VAL 119 + H VAL 119 OK 90 90 100 99 2.4-3.6 3967=74, 2.1/1312=67, 2.1/3979=52, 3968/599=33...(19) HG2 PRO 58 + H VAL 119 OK 28 99 40 71 3.8-15.6 2.3/2171=22, 1621/1660=21, 1755/3979=16, 606/3969=14...(11) HG2 PRO 58 - H VAL 419 far 5 99 5 - 4.1-72.2 HG3 GLU 114 - H VAL 119 far 0 90 0 - 6.5-10.1 HG2 PRO 97 - H VAL 119 far 0 57 0 - 7.2-11.3 HB2 LEU 89 - H VAL 119 far 0 96 0 - 7.2-14.4 HG2 PRO 97 - H VAL 419 far 0 57 0 - 7.7-73.6 QG GLU 54 - H VAL 119 far 0 97 0 - 8.6-13.8 HG3 GLU 113 - H VAL 119 far 0 57 0 - 8.8-12.0 HB VAL 119 - H VAL 419 far 0 90 0 - 9.0-72.6 HG3 GLU 114 - H VAL 419 far 0 90 0 - 9.3-66.2 Violated in 2 structures by 0.03 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.69: HB2 LEU 118 + H VAL 119 OK 69 71 100 98 3.4-4.3 1.8/1311=68, 3.9/531=45, 4.6=41, 3.1/1313=23...(14) QG GLU 90 - H VAL 119 far 0 99 0 - 8.2-15.3 QB GLU 85 - H VAL 119 far 0 76 0 - 9.0-15.2 HB2 LEU 118 - H VAL 419 far 0 71 0 - 9.7-70.3 HB2 GLU 60 - H VAL 119 far 0 83 0 - 9.7-19.9 Violated in 20 structures by 0.66 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 99 2.3-4.0 1.8/1310=75, 3.9/531=48, 4.6=45, 3.1/1313=24...(14) HB3 LEU 118 - H VAL 419 far 0 73 0 - 8.6-71.9 Violated in 3 structures by 0.04 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 1.8-2.7 3969=98, 2.1/3967=52, 2.1/3979=47, 3958/3.0=46...(20) QG1 VAL 119 - H VAL 419 far 0 99 0 - 6.8-42.3 QG2 VAL 88 - H VAL 419 far 0 71 0 - 8.8-32.4 QG2 VAL 88 - H VAL 119 far 0 71 0 - 9.1-14.0 Violated in 1 structures by 0.01 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 3 out of 12 assignments used, quality = 1.00: QD1 LEU 118 + H VAL 119 OK 97 99 100 98 2.1-4.5 3.1/1310=48, 3.1/1311=46, 3921/531=45, 4.9=30...(17) QD2 LEU 118 + H VAL 119 OK 96 97 100 98 1.4-4.1 887/3.6=48, 3.1/1310=48, 3.1/1311=46, 3916/531=32...(15) QG2 ILE 100 + H VAL 119 OK 30 71 63 68 2.6-7.5 1610/4.0=27, 1609/1314=20, 3465/1315=18, ~2730=15...(8) QD1 LEU 93 - H VAL 119 far 2 97 3 - 3.0-8.7 HB3 LEU 96 - H VAL 119 far 0 100 0 - 5.2-9.3 QD1 LEU 93 - H VAL 419 far 0 97 0 - 6.7-39.3 QD1 LEU 118 - H VAL 419 far 0 99 0 - 6.8-42.5 QG2 ILE 100 - H VAL 419 far 0 71 0 - 7.4-43.3 QG1 VAL 88 - H VAL 119 far 0 87 0 - 7.6-12.2 HB3 LEU 96 - H VAL 419 far 0 100 0 - 7.9-70.0 QG1 VAL 88 - H VAL 419 far 0 87 0 - 8.9-34.8 QD2 LEU 118 - H VAL 419 far 0 97 0 - 9.0-41.6 Violated in 2 structures by 0.02 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 96 + H VAL 119 OK 89 93 95 100 2.7-5.8 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 - 5.5-41.3 Violated in 14 structures by 0.94 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 96 + H VAL 119 OK 89 99 90 100 3.6-7.4 3949/1312=91, 3351=87, 2.1/1314=83, 1753/3979=81...(9) QD2 LEU 96 - H VAL 419 far 10 99 10 - 5.9-41.6 Violated in 16 structures by 0.92 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 - 9.6-12.0 Violated in 20 structures by 8.38 A. Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 2 out of 10 assignments used, quality = 1.00: HB VAL 119 + H GLY 121 OK 99 100 100 99 4.1-5.4 3968/597=67, 3.0/621=61, 2.1/1321=59, 1489/1495=35...(13) HG2 PRO 58 + H GLY 121 OK 52 99 65 81 4.2-16.8 1566=34, 805/597=27, 1486/1493=22, 1489/1495=22...(8) HG2 PRO 58 - H GLY 421 far 5 99 5 - 4.9-69.6 HG3 GLU 114 - H GLY 421 far 0 100 0 - 7.0-65.4 HB VAL 119 - H GLY 421 far 0 100 0 - 7.0-71.5 HG3 GLU 114 - H GLY 121 far 0 100 0 - 7.2-12.6 HG2 PRO 97 - H GLY 421 far 0 90 0 - 7.9-73.6 HG2 PRO 97 - H GLY 121 far 0 90 0 - 8.1-12.2 QG GLU 54 - H GLY 121 far 0 100 0 - 8.3-15.2 HB2 LEU 89 - H GLY 121 far 0 100 0 - 9.4-18.0 Violated in 10 structures by 0.16 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 2 out of 11 assignments used, quality = 0.99: HG LEU 122 + H GLY 121 OK 95 100 95 100 3.4-5.2 1324/592=81, 4003/2.5=66, 3.0/1319=61, 4004/619=50...(14) HG LEU 118 + H GLY 121 OK 78 100 80 97 5.0-6.4 528/619=63, 3943/621=43, 3913=29, 3.0/3907=27...(11) HB3 GLU 125 - H GLY 121 far 10 100 10 - 3.8-12.3 HB2 LEU 93 - H GLY 121 far 7 100 8 - 5.6-15.2 HB3 GLN 101 - H GLY 121 far 5 90 5 - 4.4-14.5 HG LEU 118 - H GLY 421 far 3 100 3 - 4.7-70.9 HB3 ARG 103 - H GLY 121 far 2 87 3 - 3.6-10.1 HG LEU 122 - H GLY 421 far 0 100 0 - 6.0-76.2 HB3 ARG 103 - H GLY 421 far 0 87 0 - 7.8-75.3 HB3 PRO 112 - H GLY 421 far 0 68 0 - 8.4-63.3 HB3 GLN 101 - H GLY 421 far 0 90 0 - 8.4-72.8 Violated in 18 structures by 0.36 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.33 A): 1 out of 8 assignments used, quality = 0.88: HB2 LEU 122 + H GLY 121 OK 88 89 100 100 4.2-5.2 1326/592=83, 3.1/1322=41, 1885=40, 1882/621=39...(14) HG LEU 96 - H GLY 121 far 2 98 3 - 5.7-11.8 HB3 PRO 109 - H GLY 421 far 2 81 3 - 5.5-69.0 HB3 PRO 109 - H GLY 121 far 0 81 0 - 7.9-11.4 HB2 LEU 122 - H GLY 421 far 0 89 0 - 8.4-75.5 HG LEU 96 - H GLY 421 far 0 98 0 - 8.5-71.3 QB ALA 61 - H GLY 121 far 0 63 0 - 9.1-13.3 QB ALA 61 - H GLY 421 far 0 63 0 - 9.6-37.1 Violated in 18 structures by 0.21 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 4.75 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 117 + H GLY 121 OK 99 100 100 99 4.2-5.5 1487/1493=62, 1490/1495=61, 4.6/619=58, 6.9/1321=27...(11) HB2 LEU 96 - H GLY 121 far 2 65 3 - 6.0-13.0 QG ARG 108 - H GLY 121 far 0 97 0 - 6.7-14.6 QG ARG 108 - H GLY 421 far 0 97 0 - 7.2-49.4 QB ALA 117 - H GLY 421 far 0 100 0 - 8.1-41.6 Violated in 4 structures by 0.15 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.83: QG1 VAL 119 + H GLY 121 OK 83 83 100 100 4.9-5.4 4.3/597=76, 3.2/621=74, 2.1/1317=58, 1328/592=47...(18) QG1 VAL 119 - H GLY 421 far 2 83 3 - 4.3-42.4 Violated in 17 structures by 0.17 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 2 out of 15 assignments used, quality = 0.87: QD1 LEU 122 + H GLY 121 OK 78 78 100 99 3.3-5.6 3.1/1319=57, 3995/592=54, ~4003=40, 4006/621=40...(18) QD2 LEU 118 + H GLY 121 OK 42 73 60 96 3.4-6.1 3.8/619=56, 2.1/1318=31, 5.6/1320=29, 6.2/621=25...(11) QG2 ILE 100 - H GLY 121 far 17 98 18 - 4.8-8.1 QD2 LEU 122 - H GLY 121 far 13 76 18 - 3.4-6.2 QD1 ILE 100 - H GLY 121 far 12 97 13 - 4.1-10.2 QQG VAL 104 - H GLY 121 far 11 85 13 - 1.9-9.2 QQG VAL 104 - H GLY 421 far 2 85 3 - 3.7-26.4 QD1 LEU 122 - H GLY 421 far 2 78 3 - 5.6-46.1 QD2 LEU 122 - H GLY 421 far 2 76 3 - 4.3-48.4 QD2 LEU 118 - H GLY 421 far 0 73 0 - 5.9-42.5 QG2 ILE 100 - H GLY 421 far 0 98 0 - 6.0-43.7 HB3 LEU 96 - H GLY 121 far 0 60 0 - 6.1-12.5 QD1 ILE 100 - H GLY 421 far 0 97 0 - 8.8-46.1 QG1 VAL 88 - H GLY 121 far 0 90 0 - 9.2-13.3 HB3 LEU 96 - H GLY 421 far 0 60 0 - 9.9-70.1 Violated in 17 structures by 0.35 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 4.3-5.9 1493/592=76, 3.0/614=73, 1494/594=64, 6.0/616=42...(9) HB3 ASP 120 - H LEU 422 far 0 95 0 - 9.0-73.5 Violated in 10 structures by 0.09 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 10 assignments used, quality = 0.96: HG LEU 122 + H LEU 122 OK 96 99 98 99 1.7-2.9 2.1/3995=46, 3.0/1326=45, 3988=42, 3.0/1327=40...(19) HB3 ARG 103 - H LEU 122 far 2 97 3 - 4.0-11.6 HG LEU 118 - H LEU 122 far 0 99 0 - 4.6-7.8 HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.6-9.9 HG LEU 118 - H LEU 422 far 0 99 0 - 4.6-72.3 HB3 ARG 103 - H LEU 422 far 0 97 0 - 5.0-76.7 HG LEU 122 - H LEU 422 far 0 99 0 - 5.5-77.7 HB3 GLN 101 - H LEU 122 far 0 76 0 - 5.5-13.1 HB2 LEU 93 - H LEU 122 far 0 100 0 - 5.5-15.5 HB3 GLN 101 - H LEU 422 far 0 76 0 - 7.5-74.3 Violated in 5 structures by 0.18 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 7 assignments used, quality = 0.88: HB2 LEU 122 + H LEU 122 OK 88 89 100 99 2.2-3.0 1.8/1327=58, 3.0/1324=46, 3986=44, 4014/3995=41...(20) HG LEU 96 - H LEU 122 far 0 98 0 - 5.2-11.5 HB2 LEU 122 - H LEU 422 far 0 89 0 - 6.4-76.9 HB3 PRO 109 - H LEU 422 far 0 81 0 - 7.6-70.3 HB3 PRO 109 - H LEU 122 far 0 81 0 - 8.1-12.8 HG LEU 96 - H LEU 422 far 0 98 0 - 8.8-72.8 QB ALA 61 - H LEU 122 far 0 63 0 - 9.3-13.7 Violated in 1 structures by 0.01 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.2-3.7 1.8/1326=78, 3.0/1324=56, 3987=50, 3.1/3995=44...(20) HG12 ILE 100 - H LEU 122 far 0 100 0 - 5.2-12.0 HB3 LEU 122 - H LEU 422 far 0 98 0 - 6.7-77.6 HG12 ILE 100 - H LEU 422 far 0 100 0 - 8.6-76.5 Violated in 19 structures by 0.37 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.97: QG1 VAL 119 + H LEU 122 OK 97 100 98 100 4.7-5.6 3958/616=80, 2.1/3978=69, 807/594=57, 5.8/614=39...(11) QG1 VAL 119 - H LEU 422 far 3 100 3 - 2.9-43.6 Violated in 19 structures by 0.58 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.10 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 99 99 100 100 1.6-3.5 3995=74, 2.1/1324=68, 4014/1326=58, 3.1/1327=45...(27) QD2 LEU 122 + H LEU 122 OK 98 98 100 100 1.8-4.2 2.1/1324=68, 2.1/3995=55, 3991=50, 3.1/1326=50...(28) QD1 ILE 100 - H LEU 122 far 12 100 13 - 3.1-10.9 QG2 ILE 100 - H LEU 122 far 8 76 10 - 3.9-8.5 QQG VAL 104 - H LEU 122 far 5 100 5 - 3.5-8.5 QQG VAL 104 - H LEU 422 far 2 100 3 - 3.0-27.5 QD1 LEU 122 - H LEU 422 far 2 99 3 - 4.3-47.3 QD2 LEU 122 - H LEU 422 far 2 98 3 - 3.1-49.6 QG2 ILE 100 - H LEU 422 far 0 76 0 - 4.8-44.9 QD1 ILE 100 - H LEU 422 far 0 100 0 - 7.1-47.3 Violated in 15 structures by 0.12 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 2 out of 5 assignments used, quality = 0.96: QG GLU 125 + H GLU 125 OK 95 96 100 100 2.3-4.3 4.4=89, 2.5/1334=83, 4.4/606=39, 6.4/605=27...(8) HB2 PRO 126 + H GLU 125 OK 21 100 23 95 4.8-7.5 3.0/606=52, ~4082=34, ~4083=34, 1451/3.0=28...(9) QB GLN 107 - H GLU 425 far 2 89 3 - 4.3-58.1 QB GLN 107 - H GLU 125 far 0 89 0 - 6.9-19.0 QG GLU 99 - H GLU 125 far 0 78 0 - 7.0-16.5 Violated in 2 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 2.4-4.1 3.8=100 QG PRO 126 + H GLU 125 OK 53 100 55 97 4.3-6.1 2.2/606=52, ~4082=40, ~4083=40, 6.0/1334=28...(11) QB GLU 99 - H GLU 125 far 2 87 3 - 5.0-17.3 HB2 GLN 101 - H GLU 125 far 0 99 0 - 8.8-18.2 HG3 GLN 101 - H GLU 125 far 0 97 0 - 9.1-18.9 HB3 PRO 58 - H GLU 125 far 0 97 0 - 9.7-19.5 Violated in 1 structures by 0.00 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 9 assignments used, quality = 0.90: HB3 GLU 125 + H GLU 125 OK 90 99 100 91 2.1-3.5 3.8=69, 2.5/1332=36, 4.8/606=22, 5.8/605=19...(7) HG LEU 122 - H GLU 125 far 0 99 0 - 5.2-9.0 HB2 LEU 93 - H GLU 125 far 0 100 0 - 6.1-23.1 HB3 GLN 101 - H GLU 125 far 0 76 0 - 7.2-18.8 HB3 ARG 103 - H GLU 425 far 0 97 0 - 7.4-79.7 HB3 ARG 103 - H GLU 125 far 0 97 0 - 8.1-15.5 HG LEU 118 - H GLU 425 far 0 99 0 - 8.2-75.4 HG LEU 122 - H GLU 425 far 0 99 0 - 9.0-80.8 HG LEU 118 - H GLU 125 far 0 99 0 - 9.0-15.0 Violated in 2 structures by 0.01 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 4 assignments used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 2.4-4.6 4.5=100 HB3 ARG 108 - H GLU 425 far 0 60 0 - 9.2-74.2 HB3 ARG 108 - H GLU 125 far 0 60 0 - 9.3-23.0 QG ARG 124 - H GLU 425 far 0 100 0 - 9.8-61.8 Violated in 1 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.19 A): 1 out of 7 assignments used, quality = 0.70: HB3 ARG 124 + H GLU 125 OK 70 71 100 99 3.0-4.5 4.4=85, 3.0/605=79, 4.0/589=53, 4052/5.7=27...(8) HG2 ARG 123 - H GLU 125 far 12 100 13 - 2.6-8.6 HB2 LEU 122 - H GLU 125 far 6 73 8 - 5.4-9.6 HG2 ARG 103 - H GLU 425 far 0 98 0 - 5.9-81.2 HG2 ARG 103 - H GLU 125 far 0 98 0 - 6.8-13.3 HB ILE 100 - H GLU 125 far 0 98 0 - 7.4-16.5 HB2 LEU 122 - H GLU 425 far 0 73 0 - 9.0-80.5 Violated in 12 structures by 0.07 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 3.78 A): 2 out of 9 assignments used, quality = 0.92: HG LEU 122 + H ARG 124 OK 75 99 80 94 4.2-6.3 2.1/3079=76, 3989/591=38, 897/3.6=20, 563/6.6=18...(9) HB3 GLU 125 + H ARG 124 OK 68 99 100 69 3.4-5.2 1334/589=51, 7.0/1339=16, 7.5=13, 6.8/1338=10 HB2 LEU 93 - H ARG 124 far 2 100 3 - 4.6-19.5 HB3 GLN 101 - H ARG 124 far 0 76 0 - 5.5-15.7 HB3 ARG 103 - H ARG 424 far 0 97 0 - 6.4-79.9 HG LEU 118 - H ARG 424 far 0 99 0 - 6.9-75.5 HB3 ARG 103 - H ARG 124 far 0 97 0 - 7.5-15.2 HG LEU 122 - H ARG 424 far 0 99 0 - 7.7-80.9 HG LEU 118 - H ARG 124 far 0 99 0 - 8.3-12.4 Violated in 12 structures by 0.17 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.97: HB3 ARG 124 + H ARG 124 OK 93 96 100 97 2.4-3.9 4.0=69, 2.5/1339=53, 4.4/589=33, 4052/5.3=28...(10) HG2 ARG 123 + H ARG 124 OK 56 97 68 86 2.0-5.8 1231/3.6=48, 4044/591=39, 5.2=31, 7.3/3079=11...(8) HG2 ARG 103 - H ARG 424 far 2 78 3 - 4.9-81.3 HB ILE 100 - H ARG 124 far 0 100 0 - 6.0-14.1 HG2 ARG 103 - H ARG 124 far 0 78 0 - 6.7-13.1 HB3 ARG 124 - H ARG 424 far 0 96 0 - 9.7-83.8 Violated in 4 structures by 0.02 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.79: QG ARG 124 + H ARG 124 OK 79 81 100 99 2.0-4.1 4.4=72, 573/2.9=57, 2.5/1338=46, 4.5/589=42...(10) QG ARG 124 - H ARG 424 far 0 81 0 - 8.0-61.8 HB3 ARG 108 - H ARG 124 far 0 98 0 - 8.4-19.8 HB3 ARG 108 - H ARG 424 far 0 98 0 - 9.4-74.4 Violated in 4 structures by 0.01 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: QD2 LEU 122 + H ARG 124 OK 98 98 100 100 1.8-5.9 3079=95, 3992/591=64, 2.1/1337=51, 4039/4.0=39...(12) QD1 LEU 122 + H ARG 124 OK 94 99 95 100 3.8-7.0 2.1/3079=99, 5.0/609=63, 2.1/1337=51, 933/3.6=35...(14) QD1 ILE 100 + H ARG 124 OK 31 100 35 89 4.2-13.3 2729/5.4=56, 3484/3.6=46, 4039/4.0=17, 631/5.2=15...(10) QG2 ILE 100 - H ARG 124 far 6 76 8 - 4.9-11.6 QD1 LEU 122 - H ARG 424 far 5 99 5 - 4.5-49.9 QD2 LEU 122 - H ARG 424 far 5 98 5 - 5.8-52.3 QQG VAL 104 - H ARG 424 far 2 100 3 - 5.1-29.8 QQG VAL 104 - H ARG 124 far 2 100 3 - 5.3-10.9 QG2 ILE 100 - H ARG 424 far 0 76 0 - 9.6-47.6 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 2 assignments used, quality = 0.94: QD2 LEU 73 + H TRP 72 OK 94 95 100 100 4.0-5.9 1789/315=74, 1790/291=49, 227/5.9=42, 1783/6.3=42...(17) QD2 LEU 73 - H TRP 372 far 0 95 0 - 7.7-31.8 Violated in 18 structures by 0.32 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.71: QD2 LEU 93 + HE21 GLN 105 OK 71 90 80 99 3.1-12.4 1231/1.7=66, 2.1/3297=65, ~3273=62, ~1230=36...(8) QD1 LEU 89 - HE21 GLN 105 far 2 100 3 - 3.2-15.7 QD2 LEU 93 - HE21 GLN 405 far 2 90 3 - 4.6-42.3 QD1 LEU 89 - HE21 GLN 405 far 0 100 0 - 7.4-37.9 Violated in 10 structures by 0.99 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 3 out of 18 assignments used, quality = 0.96: HB2 LEU 45 + H ARG 44 OK 81 83 100 98 4.2-4.9 4.0/124=56, 4.6/127=39, 6.7=26, 1583/6.4=26...(14) HB3 GLU 53 + H GLU 54 OK 70 70 100 99 3.4-4.4 4.7=79, 3.0/721=76, 2.5/2093=31, 1.8/2097=26...(14) HB3 GLU 41 + H ARG 44 OK 38 83 50 91 4.5-6.7 3.0/128=67, 4.6/579=39, 7.4/2177=19, 7.7/121=16...(8) QB ARG 48 - H ARG 44 far 2 99 3 - 5.6-8.3 HB2 LEU 86 - H ARG 344 far 2 97 3 - 5.1-59.2 HG3 ARG 123 - H GLU 54 far 0 55 0 - 6.0-18.2 HB3 GLU 53 - H GLU 354 far 0 70 0 - 6.1-80.7 HB3 ARG 74 - H ARG 44 far 0 78 0 - 6.4-14.5 QB ARG 48 - H GLU 354 far 0 80 0 - 7.5-50.1 HB2 LEU 86 - H ARG 44 far 0 97 0 - 7.5-14.1 QE MET 83 - H ARG 44 far 0 100 0 - 8.1-12.6 QE MET 83 - H ARG 344 far 0 100 0 - 8.2-32.7 HG3 ARG 123 - H GLU 354 far 0 55 0 - 8.3-77.4 HB3 ARG 74 - H ARG 344 far 0 78 0 - 8.5-66.6 QB LEU 84 - H ARG 44 far 0 83 0 - 8.8-12.1 HB3 GLU 41 - H ARG 344 far 0 83 0 - 9.6-67.1 HB2 LEU 62 - H GLU 54 far 0 55 0 - 9.7-13.2 HB2 LEU 45 - H ARG 344 far 0 83 0 - 9.9-69.8 Violated in 0 structures by 0.00 A. Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 3.94 A): 3 out of 12 assignments used, quality = 0.91: QG GLU 54 + H GLU 54 OK 81 82 100 98 1.7-4.0 2188/3.0=73, 4.4=71, 809/4.7=35, 2191/6.4=21...(13) HG2 PRO 40 + H ARG 44 OK 35 100 40 88 3.9-7.1 2177=64, 221/54=31, 6.0/128=25, 2.2/703=22...(7) HG2 PRO 97 + H GLU 54 OK 28 63 70 64 2.4-8.5 2.3/719=20, 243/6.4=15, 101/3.0=15, 2.3/713=10...(9) QG GLU 54 - H GLU 354 far 4 82 5 - 3.1-62.8 HG2 PRO 40 - H ARG 344 far 2 100 3 - 4.6-62.5 HG2 PRO 97 - H GLU 354 far 0 63 0 - 5.9-81.8 HB2 PRO 38 - H ARG 44 far 0 100 0 - 7.7-11.3 HG2 PRO 58 - H GLU 54 far 0 81 0 - 7.8-10.9 HB VAL 119 - H GLU 54 far 0 81 0 - 7.9-14.2 HG3 GLU 85 - H ARG 344 far 0 99 0 - 8.1-54.9 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.5-13.1 HB VAL 119 - H GLU 354 far 0 81 0 - 9.8-75.5 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 2 out of 6 assignments used, quality = 0.75: QE PHE 47 + HE ARG 48 OK 59 71 85 98 2.0-7.2 2.2/1346=71, 1982/2.5=52, ~1981=48, ~1987=38...(7) HH2 TRP 72 + HE ARG 48 OK 40 100 40 100 2.2-10.2 134=100, 1982/2.5=16, 1988/2.9=12, ~1988=6 HZ2 TRP 72 - HE ARG 48 poor 20 60 33 - 4.1-11.6 HH2 TRP 72 - HE ARG 348 far 2 100 3 - 5.8-66.2 QE PHE 47 - HE ARG 348 far 2 71 3 - 5.5-49.2 HZ2 TRP 72 - HE ARG 348 far 2 60 3 - 6.1-64.7 Violated in 6 structures by 0.17 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.41: HZ PHE 47 + HE ARG 48 OK 41 83 68 74 3.5-8.7 2.2/1345=46, ~1982=37, ~1988=23 H LEU 86 - HE ARG 348 far 5 97 5 - 4.3-61.6 H LEU 86 - HE ARG 48 far 5 97 5 - 4.9-12.8 HZ PHE 47 - HE ARG 348 far 2 83 3 - 5.2-66.3 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 6.9-14.8 HD1 TRP 72 - HE ARG 348 far 0 76 0 - 7.1-61.6 Violated in 18 structures by 1.20 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 8 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 far 9 95 10 - 4.1-9.4 QB ALA 95 - HE ARG 48 far 2 90 3 - 4.5-9.9 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.4-9.7 QG ARG 46 - HE ARG 48 far 0 85 0 - 7.4-10.9 QB ALA 95 - HE ARG 348 far 0 90 0 - 9.0-39.0 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 15 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 2.0-4.3 4.2=100 HB2 LEU 45 - HE ARG 48 far 14 78 18 - 4.1-9.4 HB2 LEU 86 - HE ARG 48 far 12 95 13 - 3.1-12.8 HB2 LEU 86 - HE ARG 348 far 5 95 5 - 3.6-63.3 HG LEU 86 - HE ARG 48 far 5 63 8 - 4.6-12.6 HG LEU 86 - HE ARG 348 far 2 63 3 - 2.9-62.7 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 6.7-12.2 QE MET 83 - HE ARG 348 far 0 100 0 - 6.9-36.0 QE MET 83 - HE ARG 48 far 0 100 0 - 7.7-15.6 QB LEU 84 - HE ARG 348 far 0 78 0 - 7.8-45.1 QB ARG 48 - HE ARG 348 far 0 100 0 - 8.2-53.5 QB LEU 84 - HE ARG 48 far 0 78 0 - 8.3-12.5 HB3 ARG 74 - HE ARG 48 far 0 83 0 - 8.7-20.2 HG2 ARG 78 - HE ARG 348 far 0 98 0 - 8.9-62.3 HG2 ARG 78 - HE ARG 48 far 0 98 0 - 9.2-23.4 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 9 assignments used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-5.4 1173/2.5=96, ~747=55, ~744=55, 6.5=55...(6) HA GLU 54 - HE ARG 348 far 0 100 0 - 7.6-66.8 HA GLU 81 - HE ARG 48 far 0 100 0 - 7.9-17.0 HD3 PRO 58 - HE ARG 348 far 0 87 0 - 7.9-63.3 QA GLY 128 - HE ARG 48 far 0 100 0 - 8.8-34.8 HA ARG 48 - HE ARG 348 far 0 100 0 - 8.8-69.9 HD3 PRO 112 - HE ARG 348 far 0 65 0 - 9.1-60.1 HA GLU 81 - HE ARG 348 far 0 100 0 - 9.8-60.5 HD2 PRO 126 - HE ARG 48 far 0 97 0 - 10.0-34.9 Violated in 2 structures by 0.01 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 3 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 - 5.3-9.2 HG3 GLU 67 - HA PRO 38 far 0 95 0 - 9.7-22.8 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 4 assignments used, quality = 0.82: * QG PRO 38 + HA PRO 38 OK 82 100 100 82 3.5-3.5 3.5=70, 1522/4.8=22, 645/3.5=18, 803/5.3=7 HB2 GLU 41 - HA PRO 38 far 10 99 10 - 2.8-10.7 HG LEU 68 - HA PRO 338 far 0 99 0 - 7.8-65.0 HG LEU 68 - HA PRO 38 far 0 99 0 - 9.4-18.9 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 2 assignments used, quality = 1.00: * HA PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HA LEU 87 - HB2 PRO 38 far 0 68 0 - 5.1-20.6 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 4 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 2 99 3 - 3.9-11.2 HG LEU 68 - HB2 PRO 38 far 0 99 0 - 7.6-17.7 HG LEU 68 - HB2 PRO 338 far 0 99 0 - 9.1-66.3 Violated in 0 structures by 0.00 A. Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + HA PRO 40 OK 100 100 - 100 Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A): 3 out of 6 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 62 65 98 97 1.9-6.5 3.8/51=76, 2633/1631=47, ~230=25, ~227=17...(13) HA ARG 44 + HA PRO 40 OK 52 100 58 91 3.7-8.9 4.5/1631=66, 6.5/740=33, 1842/51=29, ~703=17...(7) HA ARG 44 - HA PRO 340 far 5 100 5 - 3.7-62.5 QB PRO 40 - HA PRO 340 far 3 100 3 - 4.9-44.8 HB3 TRP 72 - HA PRO 340 far 2 65 3 - 3.3-63.7 Violated in 0 structures by 0.00 A. Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 PRO 38 - HA PRO 40 far 3 100 3 - 6.2-9.0 HG2 PRO 40 - HA PRO 340 far 0 100 0 - 7.8-62.8 HG3 GLU 67 - HA PRO 40 far 0 95 0 - 9.0-15.4 Violated in 0 structures by 0.00 A. Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 40 - HA PRO 340 far 0 100 0 - 9.0-62.0 HA ARG 48 - HA PRO 40 far 0 97 0 - 9.6-13.8 HA ARG 48 - HA PRO 340 far 0 97 0 - 9.9-61.4 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 HD3 PRO 40 - HA PRO 340 far 0 100 0 - 8.7-61.9 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 2 assignments used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 40 - QB PRO 340 far 3 100 3 - 4.9-44.8 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 8 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 5.6-9.6 HG3 GLU 67 - QB PRO 340 far 0 95 0 - 7.3-45.1 HG2 PRO 40 - QB PRO 340 far 0 100 0 - 7.7-43.3 HG3 GLU 67 - QB PRO 40 far 0 95 0 - 7.9-13.7 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 8.9-16.7 HG3 GLU 85 - QB PRO 340 far 0 99 0 - 9.0-36.0 HB2 PRO 38 - QB PRO 340 far 0 100 0 - 9.8-47.0 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 5 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 340 far 0 97 0 - 7.9-44.0 HD2 PRO 40 - QB PRO 340 far 0 100 0 - 8.1-42.9 HA ARG 48 - QB PRO 40 far 0 97 0 - 8.6-12.7 HA GLU 81 - QB PRO 40 far 0 96 0 - 9.8-15.5 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 4 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 340 far 0 85 0 - 8.4-38.2 HD3 PRO 40 - QB PRO 340 far 0 100 0 - 8.4-42.3 HA VAL 88 - QB PRO 40 far 0 85 0 - 9.2-13.0 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 5 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-3.0 3.0=100 QG PRO 38 - HA GLU 41 far 2 99 3 - 4.4-9.6 HB3 PRO 38 - HA GLU 41 far 2 63 3 - 5.3-9.8 HG LEU 68 - HA GLU 41 far 0 96 0 - 6.9-13.4 HG LEU 68 - HA GLU 341 far 0 96 0 - 9.5-66.0 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 11 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.7 3.0=100 HG LEU 87 - HA GLU 41 far 2 95 3 - 5.0-12.8 HG LEU 86 - HA GLU 341 far 0 97 0 - 5.5-54.7 QE MET 83 - HA GLU 341 far 0 78 0 - 6.2-31.4 QB ARG 48 - HA GLU 41 far 0 95 0 - 6.4-9.5 HB3 ARG 74 - HA GLU 341 far 0 100 0 - 6.6-65.0 HG LEU 87 - HA GLU 341 far 0 95 0 - 7.0-59.4 QE MET 83 - HA GLU 41 far 0 78 0 - 7.7-14.6 HB3 ARG 74 - HA GLU 41 far 0 100 0 - 8.0-15.6 HG LEU 86 - HA GLU 41 far 0 97 0 - 8.4-15.5 HG2 ARG 78 - HA GLU 341 far 0 65 0 - 10.0-56.8 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 3 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.2-4.2 4.0=100 HB2 LEU 87 - HA GLU 41 far 0 97 0 - 6.9-11.8 HB2 LEU 87 - HA GLU 341 far 0 97 0 - 9.3-60.6 Violated in 3 structures by 0.01 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 2.3-3.0 3.0=100 HA LEU 87 - HB2 GLU 41 far 0 60 0 - 7.9-15.2 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 11 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 87 - HB2 GLU 41 far 0 95 0 - 5.9-14.7 QE MET 83 - HB2 GLU 341 far 0 78 0 - 6.0-30.6 HG LEU 86 - HB2 GLU 341 far 0 97 0 - 6.9-53.8 HG LEU 87 - HB2 GLU 341 far 0 95 0 - 7.4-58.4 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 7.6-11.7 QE MET 83 - HB2 GLU 41 far 0 78 0 - 7.6-15.2 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 8.3-17.4 HB3 ARG 74 - HB2 GLU 41 far 0 100 0 - 8.3-16.1 HB3 ARG 74 - HB2 GLU 341 far 0 100 0 - 8.8-64.1 HG2 ARG 78 - HB2 GLU 341 far 0 65 0 - 9.1-55.9 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 = 0.76: * HG2 GLU 41 + HB2 GLU 41 OK 76 100 100 76 2.2-2.7 3.0=67, 734/736=25 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 8.1-14.0 HB2 LEU 87 - HB2 GLU 341 far 0 97 0 - 9.2-59.6 Violated in 7 structures by 0.03 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.3-2.7 3.0=100 HA SER 79 - HB3 ARG 74 far 2 70 3 - 5.4-11.4 HA LEU 87 - HB3 ARG 74 far 1 51 3 - 2.9-15.8 HB2 SER 79 - HB3 ARG 74 far 0 70 0 - 5.4-13.5 HA GLU 41 - HB3 ARG 374 far 0 93 0 - 6.6-65.0 HA LEU 87 - HB3 ARG 374 far 0 51 0 - 6.7-60.2 HA LEU 87 - HB3 GLU 41 far 0 60 0 - 7.3-15.1 HA GLU 41 - HB3 ARG 74 far 0 93 0 - 8.0-15.6 HA PRO 109 - HB3 ARG 74 far 0 92 0 - 8.8-34.1 Violated in 0 structures by 0.00 A. Peak 28 from c13no.peaks (2.05, 1.80, 29.39 ppm; 2.97 A): 1 out of 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 - 3.6-9.6 HB3 PRO 38 - HB3 GLU 41 far 3 63 5 - 4.0-10.0 QG PRO 38 - HB3 ARG 74 far 0 91 0 - 6.7-18.4 HB2 GLU 41 - HB3 ARG 74 far 0 93 0 - 8.3-16.1 HB3 PRO 38 - HB3 ARG 74 far 0 54 0 - 8.7-19.8 HG LEU 68 - HB3 GLU 41 far 0 96 0 - 8.7-15.0 HB2 GLU 41 - HB3 ARG 374 far 0 93 0 - 8.8-64.1 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 7 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 - HB3 ARG 74 far 2 87 3 - 3.7-13.9 HG2 GLU 41 - HB3 ARG 74 far 0 93 0 - 7.6-18.0 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 7.9-14.0 HG2 GLU 41 - HB3 ARG 374 far 0 93 0 - 8.1-64.2 HB VAL 88 - HB3 ARG 74 far 0 91 0 - 9.0-15.8 HB2 LEU 87 - HB3 ARG 374 far 0 87 0 - 9.3-57.4 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 5 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=33, 698/2.9=32, 700/6.5=8, ~699=7...(8) QB ALA 42 - HA ALA 343 far 0 96 0 - 5.1-42.7 QB ALA 42 - HA ALA 342 far 0 100 0 - 9.1-44.5 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 11 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 58 96 98 63 3.7-3.9 32=32, 2.9/698=27, 6.5/700=7, ~699=6...(8) HA3 GLY 39 - QB ALA 42 poor 17 100 25 66 2.6-5.8 1504=20, 1.8/1510=18, 2.9/646=16, 1556/8.8=12...(9) HA ALA 43 - QB ALA 342 far 0 96 0 - 5.1-42.7 HA LEU 68 - QB ALA 42 far 0 99 0 - 6.4-11.8 HA GLU 90 - QB ALA 402 far 0 45 0 - 6.8-39.7 HA LEU 96 - QB ALA 402 far 0 64 0 - 7.3-46.6 HA3 GLY 39 - QB ALA 342 far 0 100 0 - 7.7-41.7 HA LEU 96 - QB ALA 102 far 0 64 0 - 7.7-10.0 HA LEU 68 - QB ALA 342 far 0 99 0 - 7.8-41.0 HA ALA 42 - QB ALA 342 far 0 100 0 - 9.1-44.5 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 14 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 45 94 63 77 2.2-5.4 2.1/1581=47, 3.0/1583=37, 1949/680=13, 5.0/1576=8...(6) HG LEU 45 - HA ALA 43 far 7 99 8 - 4.2-8.2 QB ALA 43 - HA ALA 343 far 5 100 5 - 2.3-41.7 QB ALA 43 - HA ALA 42 far 0 96 0 - 4.7-5.0 QG ARG 48 - HA ALA 42 far 0 92 0 - 5.4-10.0 QB ALA 43 - HA ALA 342 far 0 96 0 - 5.6-42.6 QG ARG 48 - HA ALA 43 far 0 98 0 - 6.4-9.6 QG ARG 74 - HA ALA 342 far 0 68 0 - 7.9-51.1 QG ARG 74 - HA ALA 43 far 0 76 0 - 8.1-14.1 QG ARG 74 - HA ALA 343 far 0 76 0 - 9.4-48.6 HG LEU 45 - HA ALA 343 far 0 99 0 - 9.5-73.5 QG ARG 66 - HA ALA 43 far 0 87 0 - 9.8-14.0 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 11 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 22 83 60 44 2.2-7.5 196/1633=23, 4.3/1528=16, ~800=5, ~197=4 HA3 GLY 39 - QB ALA 43 far 9 92 10 - 2.6-7.1 HA ALA 43 - QB ALA 343 far 5 100 5 - 2.3-41.7 HA3 GLY 39 - QB ALA 343 far 2 92 3 - 3.8-38.1 HA ALA 42 - QB ALA 43 far 0 96 0 - 4.7-5.0 HA ALA 42 - QB ALA 343 far 0 96 0 - 5.6-42.6 HA LEU 68 - QB ALA 343 far 0 83 0 - 8.1-39.8 HA GLU 85 - QB ALA 43 far 0 68 0 - 9.1-13.3 HA GLU 90 - QB ALA 343 far 0 97 0 - 9.8-30.9 HA GLU 90 - QB ALA 43 far 0 97 0 - 10.0-14.2 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 5 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 2.3-3.0 3.0=90, 884/883=38, 145/3.0=21, ~147=17...(12) QB ALA 115 - HB2 LEU 62 far 5 91 5 - 3.8-17.1 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 4.7-39.0 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 1 out of 9 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 66 - HB2 LEU 62 poor 16 73 23 - 3.8-6.8 QG ARG 48 - HB2 LEU 45 poor 16 100 30 52 4.1-6.9 748/3.0=19, 47/1.8=12, 1943/3.1=10, ~45=6...(11) QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.1-6.6 QB ALA 43 - HB2 LEU 345 far 0 99 0 - 6.2-41.9 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 6.8-8.8 HG2 LYS 80 - HB2 LEU 62 far 0 99 0 - 6.9-23.2 QG ARG 74 - HB2 LEU 345 far 0 60 0 - 8.9-48.4 QG ARG 74 - HB2 LEU 45 far 0 60 0 - 9.7-17.1 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 6 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 16 65 43 57 3.5-5.9 ~1958=11, ~1954=10, 747/3.0=9, ~748=9...(11) HB2 LEU 86 - HB3 LEU 345 far 0 98 0 - 7.3-63.5 HB2 LEU 86 - HB3 LEU 45 far 0 98 0 - 8.5-17.1 HG LEU 89 - HB3 LEU 345 far 0 73 0 - 9.0-57.1 QE MET 83 - HB3 LEU 345 far 0 87 0 - 9.5-36.4 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): 2 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 OK 21 100 38 56 3.4-7.0 748/3.0=20, 2.1/45=10, 1943/3.1=10, 42/1.8=10...(11) QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.9-7.6 QB ALA 43 - HB3 LEU 345 far 0 99 0 - 7.0-42.4 QB ALA 95 - HB3 LEU 45 far 0 100 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 50 from c13no.peaks (3.98, 3.98, 60.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 46 + HA ARG 46 OK 100 100 - 100 HA GLN 59 + HA GLN 59 OK 34 34 - 100 Peak 51 from c13no.peaks (1.92, 3.98, 60.00 ppm; 3.18 A): 1 out of 12 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 GLU 113 - HA GLN 59 far 1 56 3 - 4.4-27.0 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 5.6-63.3 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 5.7-20.8 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 6.4-65.1 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.2-10.6 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 7.4-12.8 HB2 LEU 93 - HA GLN 359 far 0 56 0 - 7.6-68.3 HG LEU 118 - HA GLN 59 far 0 53 0 - 7.8-21.4 HG LEU 118 - HA GLN 359 far 0 53 0 - 8.2-66.6 HB3 GLU 81 - HA GLN 59 far 0 48 0 - 8.3-21.5 HB3 GLN 101 - HA GLN 359 far 0 33 0 - 9.7-75.9 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 3 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-2.6 3.3=100 QG ARG 48 - HA ARG 46 far 9 60 15 - 4.5-7.1 HG2 LYS 80 - HA GLN 59 far 0 34 0 - 9.1-25.0 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 5 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 1.9-4.0 4.2=100 HB2 PHE 47 - HA ARG 46 far 6 85 8 - 5.6-6.5 HB2 PHE 50 - HA ARG 46 far 5 100 5 - 5.2-8.3 QD ARG 103 - HA GLN 59 far 0 53 0 - 7.6-17.0 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 9.7-13.6 Violated in 2 structures by 0.01 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 1 out of 17 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 17 29 75 78 2.0-5.9 3455/1.8=30, 3548/3.0=26, 3549/3.0=14, 3461/3.3=11...(16) QA GLY 121 - HB3 ARG 103 far 2 61 3 - 3.5-10.7 HA GLN 105 - HB3 ARG 403 far 0 59 0 - 4.9-72.3 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.6-8.6 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 6.5-17.1 HA ILE 100 - HB3 ARG 403 far 0 29 0 - 6.7-77.6 QA GLY 121 - HB3 ARG 403 far 0 61 0 - 6.8-56.6 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.2-8.1 HA GLN 71 - QB ARG 46 far 0 100 0 - 7.8-12.5 QA GLY 106 - HB3 ARG 403 far 0 30 0 - 8.1-54.7 HA PRO 112 - HB3 ARG 103 far 0 62 0 - 8.4-15.0 HA PHE 92 - HB3 ARG 403 far 0 55 0 - 8.7-67.8 HA GLN 91 - QB ARG 46 far 0 97 0 - 9.2-10.8 HB3 SER 111 - HB3 ARG 103 far 0 54 0 - 9.6-18.9 HA PHE 92 - QB ARG 46 far 0 96 0 - 9.8-13.0 HA PHE 92 - HB3 ARG 103 far 0 55 0 - 9.9-17.0 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.1 2.1=100 QG ARG 48 - QB ARG 46 far 0 60 0 - 5.1-7.4 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 3 out of 12 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.4 2.1=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 2.0-3.4 3.3=100 HB2 PHE 47 + QB ARG 46 OK 45 85 70 76 4.2-5.4 4.0/677=34, ~662=18, 6.3=15, ~658=14...(10) HB2 PHE 50 - QB ARG 46 far 5 100 5 - 4.4-8.1 QD ARG 103 - HB3 ARG 403 far 1 57 3 - 4.4-55.4 HD2 ARG 108 - HB3 ARG 103 far 0 49 0 - 5.1-14.8 HD3 PRO 97 - HB3 ARG 403 far 0 47 0 - 6.3-74.5 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 6.4-10.7 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 8.6-13.1 HD2 ARG 108 - HB3 ARG 403 far 0 49 0 - 8.8-70.7 QD ARG 46 - QB ARG 346 far 0 100 0 - 9.2-40.0 HA LEU 73 - QB ARG 46 far 0 85 0 - 9.9-13.4 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 2.2-2.5 3.0=100 HB2 PHE 50 + HA PHE 47 OK 91 93 100 98 2.7-4.9 2013/2486=67, 2014/2379=61, 2026/6.9=32, 297/101=30...(11) QD ARG 46 + HA PHE 47 OK 84 85 100 98 2.8-6.5 ~677=67, 5.2/658=52, 6.9=47, 1170/5.4=46...(10) 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 3 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 7.9-11.0 HD3 ARG 66 - HA PHE 47 far 0 100 0 - 8.8-13.9 Violated in 0 structures by 0.00 A. Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.2-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 7.5-12.5 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A): 1 out of 5 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.5-3.0 3.0=100 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 7.9-11.0 HA2 GLY 57 - HB3 PHE 392 far 0 65 0 - 8.2-68.8 HA2 GLY 57 - HB3 PHE 92 far 0 65 0 - 8.7-11.8 HA PRO 126 - HB3 PHE 92 far 0 63 0 - 9.8-26.4 Violated in 0 structures by 0.00 A. Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 2 out of 8 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 26 93 38 75 4.2-6.6 297/2.4=28, 2013/2496=24, ~83=16, 59/3.0=14...(9) QD ARG 46 - HB3 PHE 47 far 11 85 13 - 2.7-7.2 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 6.2-9.3 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 7.7-11.0 HD2 ARG 108 - HB3 PHE 92 far 0 66 0 - 7.9-21.6 QD ARG 103 - HB3 PHE 92 far 0 33 0 - 8.2-16.4 QD ARG 103 - HB3 PHE 392 far 0 33 0 - 9.4-45.9 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 2 assignments used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 92 - HA CYS 349 far 0 81 0 - 9.9-67.4 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 2.3-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.8-7.4 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 71 from c13no.peaks (3.08, 3.08, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HB2 CYS 49 OK 100 100 - 100 Peak 72 from c13no.peaks (2.88, 3.08, 27.44 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 6.4-9.1 Violated in 0 structures by 0.00 A. Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 75 from c13no.peaks (2.88, 2.88, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 49 + HB3 CYS 49 OK 100 100 - 100 Peak 76 from c13no.peaks (4.14, 4.14, 60.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HA PHE 50 OK 100 100 - 100 HA GLU 99 + HA GLU 99 OK 80 80 - 100 Peak 77 from c13no.peaks (3.26, 4.14, 60.10 ppm; 3.93 A): 1 out of 9 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 QD ARG 103 - HA GLU 99 far 9 74 13 - 4.4-9.0 HB2 PHE 47 - HA PHE 50 far 7 93 8 - 4.8-7.8 QD ARG 46 - HA PHE 50 far 0 100 0 - 6.1-10.0 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 7.0-8.4 HD3 PRO 97 - HA GLU 399 far 0 58 0 - 7.4-79.5 QD ARG 103 - HA GLU 399 far 0 74 0 - 7.7-57.3 HD2 ARG 108 - HA GLU 99 far 0 78 0 - 9.4-19.8 HB2 PHE 50 - HA GLU 399 far 0 86 0 - 9.9-69.3 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 4 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 37 - HA PHE 350 far 0 71 0 - 7.6-59.3 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 8.7-12.9 HD3 ARG 44 - HA PHE 50 far 0 99 0 - 9.6-14.7 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 4 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 6.1-8.5 HA PRO 98 - HB2 PHE 350 far 0 83 0 - 9.7-72.1 HA GLU 99 - HB2 PHE 350 far 0 97 0 - 9.9-69.3 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 4 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 37 - HB2 PHE 350 far 0 71 0 - 6.4-57.1 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 6.5-10.7 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 8.2-13.0 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 5.8-8.4 HA PRO 98 - HB3 PHE 350 far 0 83 0 - 9.3-72.5 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 4 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 + HB3 PHE 50 OK 33 93 63 56 2.9-6.9 2359/2011=14, 2484/2009=13, ~297=13, 7.9/2025=8...(8) QD ARG 46 - HB3 PHE 50 far 0 100 0 - 5.2-10.4 HD3 PRO 97 - HB3 PHE 50 far 0 76 0 - 9.1-13.1 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 7 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 ASP 120 - HA GLU 414 far 0 50 0 - 8.3-68.6 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.3-10.9 QB TYR 52 - HA GLN 64 far 0 71 0 - 8.3-11.8 HB2 ASP 37 - HA GLN 364 far 0 67 0 - 8.4-59.5 QB TYR 52 - HA TYR 352 far 0 100 0 - 8.8-57.6 HB2 ASP 120 - HA TYR 52 far 0 83 0 - 9.2-12.5 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 6 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 PRO 58 - QB TYR 352 far 2 97 3 - 4.9-52.1 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 5.4-8.0 HA ALA 63 - QB TYR 52 far 0 100 0 - 8.2-12.5 HA GLN 64 - QB TYR 52 far 0 85 0 - 8.3-11.8 HA TYR 52 - QB TYR 352 far 0 100 0 - 8.8-57.6 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 19 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.8 3.0=100 HB VAL 104 - HA ALA 117 far 5 96 5 - 4.1-12.1 HB2 ARG 103 - HA ALA 117 far 2 75 3 - 3.5-12.1 HB3 GLN 101 - HA ALA 117 far 2 72 3 - 4.1-16.6 HG LEU 93 - HA ALA 117 far 2 72 3 - 4.7-14.0 HB2 GLU 53 - HA GLU 353 far 0 100 0 - 5.9-82.4 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 6.1-19.9 HB VAL 104 - HA ALA 417 far 0 96 0 - 6.8-68.9 HB2 PRO 109 - HA ALA 417 far 0 85 0 - 7.0-68.5 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.1-10.9 QB ARG 123 - HA ALA 417 far 0 99 0 - 7.3-56.8 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.8-9.6 QB ARG 123 - HA GLU 53 far 0 100 0 - 8.3-16.9 HB3 PRO 98 - HA GLU 353 far 0 92 0 - 8.5-84.4 QB ARG 123 - HA GLU 353 far 0 100 0 - 8.8-56.6 HB3 PRO 98 - HA GLU 53 far 0 92 0 - 9.1-14.0 HB3 PRO 98 - HA ALA 117 far 0 89 0 - 9.3-19.4 HB2 LEU 65 - HA GLU 53 far 0 65 0 - 9.5-14.7 HB3 GLN 101 - HA GLU 53 far 0 76 0 - 9.8-15.3 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 10 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-3.3 3.3=100 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.4-6.4 QG GLU 90 - HA ALA 117 far 0 94 0 - 6.4-17.8 QG GLU 53 - HA GLU 353 far 0 100 0 - 7.3-60.4 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 7.3-9.7 QB GLU 85 - HA ALA 117 far 0 60 0 - 8.0-15.3 HB2 GLU 60 - HA ALA 117 far 0 67 0 - 8.5-20.0 HB3 GLN 64 - HA GLU 53 far 0 97 0 - 9.5-12.7 QG GLU 90 - HA GLU 353 far 0 97 0 - 9.8-52.1 QG GLU 53 - HA ALA 117 far 0 98 0 - 10.0-16.6 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 53 + QG GLU 53 OK 99 100 100 99 2.2-3.3 3.3=90, 3.0/801=38, 718/4.4=30, 67/2089=27...(16) HA THR 56 + QG GLU 53 OK 69 83 85 97 3.4-5.0 3.2/2078=37, 3.0/814=36, 4.6/1710=27, 3.0/2103=22...(20) HA3 GLY 57 - QG GLU 53 far 2 71 3 - 3.1-7.4 HA GLU 60 - QG GLU 53 far 0 97 0 - 6.3-8.8 HA GLU 53 - QG GLU 353 far 0 100 0 - 7.3-60.4 HA THR 56 - QG GLU 353 far 0 83 0 - 7.7-60.3 HA3 GLY 57 - QG GLU 353 far 0 71 0 - 8.4-56.3 HA ALA 117 - QG GLU 53 far 0 99 0 - 10.0-16.6 Violated in 0 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 GLU 53 - QG GLU 353 far 0 100 0 - 7.5-61.3 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 7.7-12.1 HB3 PRO 98 - QG GLU 353 far 0 92 0 - 8.4-62.3 QB ARG 123 - QG GLU 353 far 0 100 0 - 8.4-37.1 QB ARG 123 - QG GLU 53 far 0 100 0 - 8.6-15.2 Violated in 0 structures by 0.00 A. Peak 98 from c13no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 99 from c13no.peaks (3.83, 3.83, 59.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + HA GLU 54 OK 100 100 - 100 Peak 100 from c13no.peaks (2.02, 3.83, 59.07 ppm; 3.08 A): 1 out of 11 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 PRO 97 - HA GLU 54 far 7 89 8 - 4.1-9.0 QB GLU 54 - HA GLU 354 far 3 100 3 - 4.1-61.9 HB3 PRO 97 - HA GLU 354 far 2 89 3 - 4.3-79.9 QB GLU 99 - HA GLU 54 far 0 63 0 - 4.8-10.5 HB2 ARG 103 - HA GLU 54 far 0 78 0 - 7.4-17.0 QB GLU 99 - HA GLU 354 far 0 63 0 - 7.5-63.2 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 7.6-9.9 HG LEU 93 - HA GLU 354 far 0 81 0 - 9.1-76.9 HB3 PRO 98 - HA GLU 54 far 0 60 0 - 9.3-15.6 HB3 PRO 98 - HA GLU 354 far 0 60 0 - 9.9-83.8 Violated in 0 structures by 0.00 A. Peak 101 from c13no.peaks (2.26, 3.83, 59.07 ppm; 3.17 A): 2 out of 7 assignments used, quality = 1.00: * QG GLU 54 + HA GLU 54 OK 100 100 100 100 2.3-3.3 2188=99, 809/3.6=33, 2190/2183=31, 2192/3.0=24...(14) HG2 PRO 97 + HA GLU 54 OK 25 83 48 64 2.5-8.6 243/2184=18, 3429/2183=17, 3407=11, 104/2.5=8...(14) QG GLU 54 - HA GLU 354 far 5 100 5 - 4.3-62.5 HG2 PRO 97 - HA GLU 354 far 0 83 0 - 4.9-80.4 HB VAL 119 - HA GLU 54 far 0 99 0 - 5.9-13.5 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 6.1-8.5 HB VAL 119 - HA GLU 354 far 0 99 0 - 7.8-75.9 Violated in 8 structures by 0.04 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.1-2.4 2.5=100 HD2 PRO 97 - QB GLU 54 poor 19 95 20 - 4.2-7.1 HA GLU 54 - QB GLU 354 far 3 100 3 - 4.1-61.9 HA ARG 48 - QB GLU 354 far 2 100 3 - 4.8-51.4 HD3 PRO 98 - QB GLU 54 far 2 100 3 - 4.7-11.0 HD2 PRO 97 - QB GLU 354 far 2 95 3 - 4.3-59.6 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 6.1-7.6 HD3 PRO 98 - QB GLU 354 far 0 100 0 - 6.7-62.9 HD3 PRO 58 - QB GLU 354 far 0 90 0 - 8.5-58.6 QA GLY 128 - QB GLU 54 far 0 99 0 - 9.1-24.1 Violated in 0 structures by 0.00 A. Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 54 + QB GLU 54 OK 100 100 - 100 Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A): 1 out of 9 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 PRO 97 - QB GLU 54 poor 13 83 58 28 2.6-7.9 101/2.5=8, 3429/2193=7, 1344/3.2=4, ~711=4...(7) QG GLU 54 - QB GLU 354 far 5 100 5 - 2.6-45.4 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 4.4-61.6 HB VAL 119 - QB GLU 54 far 0 99 0 - 6.2-11.8 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 6.8-9.2 HB2 GLN 64 - QB GLU 354 far 0 85 0 - 8.2-50.8 HB VAL 119 - QB GLU 354 far 0 99 0 - 8.5-58.5 HG2 PRO 58 - QB GLU 354 far 0 100 0 - 9.0-57.0 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 55 - HA ALA 355 far 0 100 0 - 6.9-52.4 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 6 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 + QB ALA 55 OK 60 97 88 71 3.5-4.3 2119/3.6=21, 112/2106=21, 4.3/826=17, ~2114=15...(8) HA THR 56 + QB ALA 55 OK 52 68 100 76 3.9-4.1 3.0/1707=29, 3.6/826=21, 4.6=18, ~2114=10...(12) HB THR 56 - QB ALA 355 far 0 97 0 - 5.9-50.8 HA ALA 55 - QB ALA 355 far 0 100 0 - 6.9-52.4 HA THR 56 - QB ALA 355 far 0 68 0 - 7.9-52.2 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 4 assignments used, quality = 0.95: * HB THR 56 + HA THR 56 OK 95 100 100 95 2.5-2.8 112=80, 2.1/111=38, 2119/3.0=21, ~1773=10...(15) HA ALA 55 - HA THR 56 far 0 97 0 - 4.6-4.7 HA ALA 61 - HA THR 56 far 0 68 0 - 5.5-7.9 HA ALA 55 - HA THR 356 far 0 97 0 - 9.5-80.4 Violated in 20 structures by 0.28 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.2-3.2 3.2=86, 2.1/110=78, 1773/3.0=39, 827/3.6=30...(20) HG3 GLN 91 - HA THR 356 far 0 100 0 - 9.5-70.9 Violated in 19 structures by 0.08 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.59 A): 1 out of 5 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.5-2.8 110=100, 111/2.1=45, 3.0/2119=26, ~1773=12...(14) HA GLU 53 - HB THR 56 far 0 83 0 - 4.2-5.6 HA ALA 55 - HB THR 56 far 0 68 0 - 5.1-5.6 HA ALA 55 - HB THR 356 far 0 68 0 - 6.9-78.7 HA GLU 53 - HB THR 356 far 0 83 0 - 7.7-81.1 Violated in 19 structures by 0.09 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 5 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 98 - HA PRO 358 far 2 99 3 - 4.4-79.8 HG2 GLU 60 - HA PRO 58 far 0 95 0 - 6.0-8.1 HG2 GLN 101 - HA PRO 358 far 0 85 0 - 6.5-74.4 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 7.4-12.7 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 13 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 GLN 101 - HA PRO 358 far 2 78 3 - 5.6-74.8 HG3 PRO 97 - HA PRO 58 far 2 71 3 - 5.6-10.4 HG3 PRO 98 - HA PRO 358 far 0 65 0 - 6.2-80.9 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 6.2-20.0 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 7.4-67.1 HG3 PRO 97 - HA PRO 358 far 0 71 0 - 7.6-76.5 HB2 GLN 101 - HA PRO 358 far 0 87 0 - 7.6-74.7 QB GLU 99 - HA PRO 358 far 0 60 0 - 8.1-59.0 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 8.5-12.4 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 8.5-14.4 QB GLU 99 - HA PRO 58 far 0 60 0 - 8.7-13.2 HB2 GLU 125 - HA PRO 58 far 0 90 0 - 9.4-22.3 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 HG2 PRO 98 - HA PRO 358 far 2 99 3 - 5.2-80.6 HG3 GLU 113 - HA PRO 58 far 0 60 0 - 8.8-23.9 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 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 HG3 GLN 101 - HB2 PRO 358 far 0 78 0 - 4.9-72.5 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 5.5-19.6 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 5.8-11.9 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 5.9-72.5 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 6.8-64.5 HG3 PRO 98 - HB2 PRO 358 far 0 65 0 - 7.5-78.7 QB GLU 99 - HB2 PRO 358 far 0 60 0 - 7.6-59.1 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 7.8-13.6 HG3 PRO 97 - HB2 PRO 358 far 0 71 0 - 7.9-73.9 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 8.3-14.6 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 8.4-13.8 QB GLN 105 - HB2 PRO 58 far 0 83 0 - 8.9-14.1 HB2 GLU 125 - HB2 PRO 58 far 0 90 0 - 9.0-21.4 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 2.3-2.7 2.3=100 HB VAL 119 + HB2 PRO 58 OK 78 98 80 100 1.6-10.5 2.1/2131=52, 2.1/2133=40, 126/1.8=37, ~2140=36...(22) HB VAL 119 - HB2 PRO 358 far 5 98 5 - 2.6-71.3 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 5.4-11.9 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 6.4-10.9 QG GLU 54 - HB2 PRO 358 far 0 100 0 - 7.8-58.1 HG2 PRO 97 - HB2 PRO 358 far 0 76 0 - 7.9-74.1 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 8.2-20.6 HB2 LEU 89 - HB2 PRO 58 far 0 100 0 - 8.8-14.2 HG3 GLU 114 - HB2 PRO 358 far 0 98 0 - 8.9-64.2 HB2 LEU 89 - HB2 PRO 358 far 0 100 0 - 9.1-63.8 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 7 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 101 - HB3 PRO 358 far 2 85 3 - 4.6-72.3 HB2 PRO 98 - HB3 PRO 358 far 0 99 0 - 4.8-77.5 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 7.4-11.8 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 7.5-9.9 HG2 GLU 81 - HB3 PRO 58 far 0 73 0 - 8.7-21.4 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 9.0-20.9 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 81 98 85 97 1.6-11.6 2.1/2140=40, 2.1/2139=33, ~2131=26, 122/1.8=25...(20) HB VAL 119 - HB3 PRO 358 far 5 98 5 - 2.4-72.4 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 5.3-10.2 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 6.3-10.0 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 6.4-74.7 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 8.2-21.7 QG GLU 54 - HB3 PRO 358 far 0 100 0 - 9.2-58.1 HB2 LEU 89 - HB3 PRO 58 far 0 100 0 - 9.3-13.7 HB2 LEU 89 - HB3 PRO 358 far 0 100 0 - 9.7-64.3 HG3 GLU 114 - HB3 PRO 358 far 0 98 0 - 9.9-65.3 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 18 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 0 96 0 - 4.7-22.2 QG GLU 90 - HA GLN 359 far 0 57 0 - 4.7-45.4 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 5.0-65.4 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.2-6.1 QB GLU 114 - HA GLN 59 far 0 100 0 - 6.7-21.2 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 7.4-15.4 QB GLU 67 - HA GLN 59 far 0 96 0 - 8.1-10.9 HB3 PRO 38 - HA ARG 346 far 0 27 0 - 8.1-69.8 QG GLU 90 - HA ARG 346 far 0 27 0 - 8.2-47.1 QB GLU 114 - HA GLN 359 far 0 100 0 - 8.4-46.3 HB2 LEU 118 - HA GLN 359 far 0 97 0 - 8.7-65.6 HG2 PRO 109 - HA GLN 59 far 0 100 0 - 8.9-19.0 QB GLU 85 - HA GLN 59 far 0 95 0 - 9.0-14.0 QG GLU 90 - HA ARG 46 far 0 27 0 - 9.1-14.5 QB GLU 67 - HA ARG 46 far 0 52 0 - 9.5-12.9 HG3 PRO 40 - HA ARG 346 far 0 58 0 - 9.5-65.0 QB GLU 85 - HA ARG 346 far 0 50 0 - 9.8-43.1 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.0-4.0 2204=97, 1.8/2203=80, 835/2.9=54, 2224/3.6=41...(16) HG3 GLN 64 - HA GLN 59 far 0 83 0 - 6.8-8.4 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 8.1-12.7 Violated in 5 structures by 0.07 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 11 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 0 73 0 - 5.7-17.8 QA GLY 127 - QB GLN 59 far 0 96 0 - 6.6-23.7 HA LEU 89 - QB GLN 359 far 0 83 0 - 7.1-47.9 QA GLY 121 - QB GLN 359 far 0 81 0 - 7.4-30.6 HA PRO 112 - QB GLN 359 far 0 73 0 - 7.5-48.3 HA ALA 115 - QB GLN 59 far 0 85 0 - 7.6-18.0 QA GLY 121 - QB GLN 59 far 0 81 0 - 7.7-17.8 HA GLN 91 - QB GLN 359 far 0 93 0 - 8.2-48.1 HA LEU 89 - QB GLN 59 far 0 83 0 - 8.7-12.8 HA ALA 115 - QB GLN 359 far 0 85 0 - 8.8-50.1 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 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 3 out of 17 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 99 100 100 99 2.3-3.0 3.0=90, 138/135=39, 2249/3.6=27, 2250/3.0=26...(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 68 90 95 79 3.7-3.9 2212/3.0=33, 837/831=15, 891/3.6=14, 897/389=14...(11) QB GLN 71 - HA GLU 67 far 10 79 13 - 3.3-7.1 QG GLU 90 - HA GLU 360 far 0 93 0 - 4.7-48.7 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 6.0-7.3 QG GLU 53 - HA GLU 60 far 0 65 0 - 6.3-8.8 QB GLU 67 - HA GLU 60 far 0 100 0 - 6.5-9.1 HB2 PRO 112 - HA GLU 67 far 0 52 0 - 6.8-30.1 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 6.8-23.5 HG3 MET 83 - HA GLU 67 far 0 61 0 - 6.9-13.1 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 7.1-8.5 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 7.9-66.4 HG3 PRO 40 - HA GLU 367 far 0 79 0 - 7.9-58.6 HB2 PRO 112 - HA GLU 367 far 0 52 0 - 8.0-59.1 QB GLU 85 - HA GLU 67 far 0 91 0 - 8.5-14.0 HG3 PRO 40 - HA GLU 67 far 0 79 0 - 9.8-16.4 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 4 assignments used, quality = 0.99: * HG2 GLU 60 + HA GLU 60 OK 99 100 100 99 3.5-4.0 138/3.0=67, 4.2=58, 2245/3.0=46, 1.8/2226=45...(16) HG2 GLU 81 - HA GLU 67 far 0 85 0 - 6.3-17.1 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.1-8.4 HB2 PRO 98 - HA GLU 360 far 0 99 0 - 9.9-80.1 Violated in 20 structures by 0.35 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 3 out of 12 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 99 100 100 99 2.3-3.0 3.0=99 HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.5 2.5=100 HA3 GLY 57 + HB2 GLU 60 OK 49 92 93 57 2.9-4.8 2228/1.8=13, 5.7/2236=13, 2.9/823=12, ~824=11...(10) HA GLU 60 - HB3 GLN 64 far 0 56 0 - 6.0-7.3 HA GLU 60 - QB GLU 67 far 0 98 0 - 6.5-9.1 HA2 GLY 39 - QB GLU 367 far 0 91 0 - 6.6-43.5 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 7.1-8.5 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 7.3-9.7 HA ALA 117 - HB2 GLU 60 far 0 87 0 - 8.5-20.0 HA GLU 53 - HB3 GLN 64 far 0 52 0 - 9.5-12.7 HA3 GLY 57 - HB3 GLN 64 far 0 47 0 - 9.6-11.6 HA2 GLY 39 - QB GLU 67 far 0 91 0 - 9.9-18.5 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 6 assignments used, quality = 0.97: * HG2 GLU 60 + HB2 GLU 60 OK 97 100 100 97 2.3-2.7 3.0=76, 135/3.0=33, 298/1.8=28, 2231/2236=22...(17) HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 5.5-8.1 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.1-8.3 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 6.4-17.4 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 8.7-11.4 HB2 PRO 98 - HB2 GLU 360 far 0 99 0 - 9.3-82.3 Violated in 0 structures by 0.00 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 23 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 0 55 0 - 4.6-32.8 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 4.9-6.5 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 5.4-13.6 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 5.6-9.3 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 6.1-10.2 HB3 PRO 112 - HA ARG 108 far 0 63 0 - 6.6-14.7 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 7.1-22.9 HB2 LYS 80 - HA GLN 107 far 0 76 0 - 7.2-32.3 HB3 PRO 109 - HA ARG 408 far 0 72 0 - 7.3-66.1 HG LEU 96 - HA ALA 61 far 0 85 0 - 7.7-11.6 HB2 ARG 124 - HA GLN 407 far 0 96 0 - 7.8-79.1 HG LEU 96 - HA ARG 108 far 0 57 0 - 8.0-15.9 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 8.1-67.8 HB2 ARG 124 - HA ARG 408 far 0 74 0 - 8.4-75.0 HB3 GLU 113 - HA ARG 408 far 0 46 0 - 9.1-64.8 HB3 ARG 103 - HA ARG 408 far 0 49 0 - 9.1-70.9 HB2 ARG 124 - HA GLN 107 far 0 96 0 - 9.2-19.5 HB3 PRO 109 - HA GLN 407 far 0 94 0 - 9.3-62.5 HB3 GLU 113 - HA ARG 108 far 0 46 0 - 9.5-14.2 HB2 ARG 74 - HA ARG 108 far 0 40 0 - 9.6-36.3 HG LEU 96 - HA GLN 107 far 0 78 0 - 9.6-17.6 HB3 PRO 112 - HA GLN 107 far 0 85 0 - 9.7-17.2 Violated in 0 structures by 0.00 A. Peak 141 from c13no.peaks (4.32, 1.89, 19.36 ppm; 2.95 A): 2 out of 3 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 + QB ALA 61 OK 25 68 53 70 2.2-6.5 2.1/1600=38, ~894=17, ~1763=14, 8.9/1605=9...(9) HB2 SER 111 - QB ALA 61 far 0 99 0 - 8.7-20.8 Violated in 0 structures by 0.00 A. Peak 142 from c13no.peaks (1.89, 1.89, 19.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 61 + QB ALA 61 OK 100 100 - 100 Peak 143 from c13no.peaks (3.78, 3.78, 58.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 62 + HA LEU 62 OK 100 100 - 100 HA LEU 45 + HA LEU 45 OK 66 66 - 100 Peak 144 from c13no.peaks (1.75, 3.78, 58.45 ppm; 3.38 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.6-2.9 3.0=100 QB LEU 84 - HA LEU 62 far 0 100 0 - 5.6-9.0 HB2 LEU 86 - HA LEU 345 far 0 75 0 - 5.8-63.5 HG LEU 89 - HA LEU 62 far 0 81 0 - 6.2-11.3 HB2 LEU 86 - HA LEU 45 far 0 75 0 - 7.1-14.7 HG LEU 89 - HA LEU 345 far 0 60 0 - 7.2-57.1 HG2 ARG 70 - HA LEU 62 far 0 99 0 - 7.7-13.3 QD LYS 80 - HA LEU 62 far 0 97 0 - 7.9-18.3 QE MET 83 - HA LEU 345 far 0 60 0 - 8.1-36.3 QE MET 83 - HA LEU 62 far 0 81 0 - 9.3-13.7 HG3 PRO 109 - HA LEU 62 far 0 100 0 - 9.3-22.6 QE MET 83 - HA LEU 45 far 0 60 0 - 9.5-15.1 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 5 assignments used, quality = 1.00: * HG LEU 62 + HA LEU 62 OK 100 100 100 100 2.7-3.5 2.1/147=63, 884/3.0=57, 4.3=50, 150/3.0=30...(20) HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.9 3.0=100 QB ALA 115 - HA LEU 62 far 0 96 0 - 4.9-17.8 QB ALA 115 - HA LEU 362 far 0 96 0 - 5.3-37.6 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 3.2-4.0 4.0=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 1.5-2.4 4.0=67, 888/3.0=50, 2.1/145=38, 904/3.6=34...(30) HB3 ARG 44 - HA LEU 45 far 14 79 18 - 3.7-5.6 QD1 LEU 73 - HA LEU 345 far 0 82 0 - 7.9-38.7 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 8.0-12.4 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 8.3-10.7 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 10 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.6-2.9 3.0=100 HA GLU 113 + HB2 LEU 62 OK 33 89 43 87 3.3-23.7 3837/3.1=42, 3836/3.1=22, 769/1.8=21, ~1274=18...(12) HA GLU 113 - HB2 LEU 362 far 7 89 8 - 4.8-62.6 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 6.0-8.8 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 6.3-23.7 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 6.7-64.1 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 7.7-10.7 HA LEU 84 - HB2 LEU 62 far 0 87 0 - 9.1-11.9 HA LYS 80 - HB2 LEU 62 far 0 98 0 - 9.8-20.7 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 5 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 2.3-3.0 3.0=90, 884/883=38, 145/3.0=21, ~147=17...(13) QB ALA 115 - HB2 LEU 62 far 5 96 5 - 3.8-17.1 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 4.7-39.0 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.5-3.2 3.1=100 HB3 ARG 44 - HB2 LEU 45 poor 19 98 23 87 3.9-6.0 3.9/1818=44, 4.6/685=33, 708/6.7=19, 6.9=18...(12) QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 8.6-11.3 QD1 LEU 73 - HB2 LEU 62 far 0 100 0 - 9.0-14.0 QD1 LEU 73 - HB2 LEU 345 far 0 99 0 - 9.1-37.4 Violated in 0 structures by 0.00 A. Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 63 + HA ALA 63 OK 100 100 - 100 Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 6.0-11.2 QB ALA 117 - HA ALA 63 far 0 65 0 - 8.7-17.9 QB ALA 117 - HA ALA 363 far 0 65 0 - 9.9-30.8 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 3 out of 14 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 68 85 100 80 3.7-3.9 2.9/911=33, 2062=23, 3.6/934=19, 3.9/2326=16...(15) HA GLU 114 + QB ALA 117 OK 29 55 93 57 2.2-3.8 577/2.9=26, 2062=17, 3874/5.2=11, 3882/5.6=9...(6) HD2 PRO 58 - QB ALA 117 far 1 59 3 - 3.4-16.2 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 7.0-39.8 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 7.5-9.4 HA TYR 52 - QB ALA 63 far 0 100 0 - 7.7-9.5 HA GLU 85 - QB ALA 63 far 0 63 0 - 8.4-12.8 HA ALA 63 - QB ALA 117 far 0 64 0 - 8.7-17.9 HA GLU 114 - QB ALA 417 far 0 55 0 - 8.7-36.9 HA GLU 85 - QB ALA 117 far 0 33 0 - 8.8-13.8 HA GLU 114 - QB ALA 63 far 0 93 0 - 8.8-22.6 HA TYR 52 - QB ALA 117 far 0 64 0 - 9.0-14.3 HA ALA 63 - QB ALA 417 far 0 64 0 - 9.9-30.8 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 11 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 far 8 60 13 - 3.6-5.9 QG GLU 54 - HA TYR 352 far 0 53 0 - 5.3-57.7 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 5.6-10.0 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 6.0-8.6 QG GLU 54 - HA TYR 52 far 0 53 0 - 6.3-8.4 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 7.5-10.4 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 8.1-76.2 HB VAL 119 - HA TYR 52 far 0 62 0 - 8.4-11.3 HB VAL 119 - HA TYR 352 far 0 62 0 - 9.2-69.8 HG2 PRO 40 - HA GLN 364 far 0 90 0 - 9.8-60.8 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.9-3.9 1.8/1339=78, 3.9=77, 907/2.9=57, ~2335=37...(20) HG2 GLN 64 - HA TYR 52 far 0 71 0 - 5.4-7.2 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 7.1-8.6 HA ARG 44 - HA GLN 64 far 0 99 0 - 9.4-12.7 HB3 ASP 120 - HA TYR 52 far 0 68 0 - 9.8-13.8 Violated in 7 structures by 0.08 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 50 - HB2 GLN 64 far 8 81 10 - 5.1-8.5 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.6-6.6 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 6.0-8.6 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 3 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 8.4-10.5 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 8.6-14.0 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 2 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 2 78 3 - 5.0-8.3 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 86 - HA LEU 65 far 0 97 0 - 8.9-13.2 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 9.2-12.6 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 6 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.5-3.8 2.1/793=81, 4.3=76, 2393/3.0=54, ~936=34...(17) QD2 LEU 68 + HA LEU 65 OK 95 98 100 97 1.5-5.2 2.1/2378=73, 2505/3.0=38, 2530/2386=33, 935/3.0=20...(13) QD2 LEU 87 - HA LEU 65 poor 15 76 20 - 3.0-8.7 QD2 LEU 87 - HA LEU 365 far 0 76 0 - 7.5-36.5 QG2 VAL 119 - HA LEU 65 far 0 99 0 - 9.3-12.9 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 7 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.4-4.1 3.7=100 QD1 LEU 87 - HA LEU 65 far 9 93 10 - 3.6-7.9 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 6.3-11.4 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 7.3-11.3 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 8.5-10.7 QD1 LEU 87 - HA LEU 365 far 0 93 0 - 9.8-36.0 Violated in 15 structures by 0.17 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 1.8-3.8 793=100, 937/3.0=49, 2404/2386=35, 947/3.6=34...(18) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 7.2-12.4 Violated in 3 structures by 0.03 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 4 87 5 - 4.7-9.7 HD2 PRO 98 - HB2 LEU 365 far 0 83 0 - 7.0-72.9 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 8.7-16.9 HA ALA 116 - HB2 LEU 365 far 0 99 0 - 9.0-60.3 QD PRO 38 - HB2 LEU 365 far 0 97 0 - 9.7-39.9 Violated in 0 structures by 0.00 A. Peak 170 from c13no.peaks (1.95, 1.95, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 65 + HB2 LEU 65 OK 100 100 - 100 Peak 171 from c13no.peaks (1.35, 1.95, 44.11 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 7.1-11.5 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 8.0-13.1 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 9.1-12.0 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 2.2-3.0 3.0=100 QD2 LEU 68 + HB2 LEU 65 OK 52 98 55 97 2.9-7.3 2505=50, ~2485=40, ~2378=40, 166/3.0=32...(15) QD2 LEU 87 - HB2 LEU 65 poor 10 76 30 46 2.5-9.3 6.6/2365=23, ~179=11, 2.1/173=10, 178/1.8=6...(6) QG2 VAL 119 - HB2 LEU 65 far 0 99 0 - 7.4-12.1 QD2 LEU 87 - HB2 LEU 365 far 0 76 0 - 7.9-34.1 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 6 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 65 poor 14 93 30 52 3.3-7.9 6.6/2365=20, 179/1.8=15, 318/2383=7, 2431/6.4=6...(10) QD2 LEU 89 - HB2 LEU 65 far 2 90 3 - 4.9-10.3 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 5.5-11.2 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 8.6-12.8 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 1.9-3.2 3.1=100 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 6.8-14.1 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 2 87 3 - 4.5-9.4 HD2 PRO 98 - HB3 LEU 365 far 0 83 0 - 7.5-72.9 HA ALA 116 - HB3 LEU 65 far 0 99 0 - 7.9-17.7 QD PRO 38 - HB3 LEU 365 far 0 97 0 - 9.6-40.7 Violated in 0 structures by 0.00 A. Peak 176 from c13no.peaks (1.95, 1.35, 44.11 ppm; 3.53 A): 1 out of 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 - 6.6-10.3 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 8.5-11.4 HB2 ARG 74 - HB3 LEU 65 far 0 71 0 - 9.1-17.6 HB2 GLU 53 - HB3 LEU 65 far 0 65 0 - 9.6-15.4 HB3 GLU 81 - HB3 LEU 65 far 0 99 0 - 9.7-16.3 HB3 GLU 113 - HB3 LEU 365 far 0 63 0 - 9.8-56.5 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 48 98 50 98 3.2-7.3 2505/1.8=49, ~2485=39, ~2378=39, 2530/302=39...(15) QD2 LEU 87 - HB3 LEU 65 poor 12 76 30 55 2.0-9.0 6.6/2364=23, 2.1/179=15, 3090/315=11, 5.0/1120=9...(7) QD2 LEU 87 - HB3 LEU 365 far 0 76 0 - 6.5-34.8 QG2 VAL 119 - HB3 LEU 65 far 0 99 0 - 7.0-11.8 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 2 out of 7 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 OK 24 93 40 65 3.5-8.6 6.6/2364=19, 318/315=18, 304/302=14, 173/1.8=9...(12) QD2 LEU 89 - HB3 LEU 65 far 2 90 3 - 5.3-9.7 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 5.8-9.8 QD2 LEU 45 - HB3 LEU 65 far 0 73 0 - 8.5-12.1 QD1 LEU 87 - HB3 LEU 365 far 0 93 0 - 9.0-34.3 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 7.2-12.9 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 9 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.2-2.3 2.5=100 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 5.1-9.7 QB ARG 66 - HA GLU 113 far 0 58 0 - 5.3-22.6 QB ARG 66 - HA GLU 413 far 0 58 0 - 5.8-42.5 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 6.2-9.5 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 6.9-15.6 HB2 LYS 80 - HA GLU 113 far 0 51 0 - 8.3-31.8 HG LEU 96 - HA GLU 113 far 0 50 0 - 8.9-15.1 HB3 PRO 109 - HA ARG 66 far 0 71 0 - 9.6-24.8 Violated in 0 structures by 0.00 A. Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 1 out of 11 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.2-3.4 3.3=100 QG ARG 66 - HA GLU 113 far 4 58 8 - 4.9-23.5 QG ARG 74 - HA ARG 66 far 0 100 0 - 5.8-12.5 QG ARG 66 - HA GLU 413 far 0 58 0 - 6.6-42.2 QB ALA 43 - HA ARG 66 far 0 87 0 - 6.7-9.9 QB ALA 95 - HA ARG 66 far 0 81 0 - 7.9-11.0 QG ARG 48 - HA ARG 66 far 0 65 0 - 8.0-12.1 QG ARG 74 - HA GLU 113 far 0 57 0 - 8.7-29.3 QG ARG 48 - HA ARG 366 far 0 65 0 - 9.0-50.6 QB ALA 95 - HA GLU 113 far 0 40 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 2 out of 11 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 2.5-5.2 4.6=100 HA CYS 69 + HA ARG 66 OK 54 65 88 94 4.9-6.8 3.0/2541=67, 3.0/2546=62, 967/2446=32, 2554/2429=25...(7) HD2 ARG 66 - HA GLU 113 poor 5 58 40 20 3.2-26.3 1290=8, 2277/778=7, 2268/3836=3, 1.8/1289=2 HD2 ARG 66 - HA GLU 413 far 4 58 8 - 4.9-62.0 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 6.8-9.8 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 6.8-17.7 HE2 LYS 80 - HA GLU 113 far 0 55 0 - 7.2-33.8 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 7.4-15.1 HB2 PHE 92 - HA GLU 413 far 0 50 0 - 7.5-62.8 HE2 LYS 80 - HA GLU 413 far 0 55 0 - 9.7-58.8 HD2 ARG 78 - HA ARG 66 far 0 68 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 2 out of 9 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.2-2.3 2.5=100 HA LEU 62 + QB ARG 66 OK 42 85 65 77 1.7-5.9 211/941=26, 2417/2.1=18, 2369/5.8=15, 203/6.2=10...(13) HD3 PRO 112 - QB ARG 66 lone 7 99 38 18 2.9-25.8 ~3780=6, ~3782=4, 2368/5.8=3, ~3800=3...(6) HD3 PRO 112 - QB ARG 366 far 5 99 5 - 3.7-44.0 HA3 GLY 110 - QB ARG 66 far 2 85 3 - 5.0-26.5 HA LYS 80 - QB ARG 66 far 0 97 0 - 5.1-13.8 HA GLU 113 - QB ARG 66 far 0 100 0 - 5.3-22.6 HA GLU 113 - QB ARG 366 far 0 100 0 - 5.8-42.5 HA3 GLY 110 - QB ARG 366 far 0 85 0 - 9.9-43.7 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 7 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 - 4.8-12.3 QB ALA 95 - QB ARG 66 far 0 81 0 - 7.2-10.3 QB ALA 43 - QB ARG 66 far 0 87 0 - 7.5-10.6 QG ARG 48 - QB ARG 66 far 0 65 0 - 8.6-12.1 QG ARG 48 - QB ARG 366 far 0 65 0 - 8.8-33.3 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 5 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.9 3.3=100 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 5.3-14.8 HA CYS 69 - QB ARG 66 far 0 65 0 - 6.0-8.0 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 6.2-8.7 HD2 ARG 78 - QB ARG 66 far 0 68 0 - 8.8-13.8 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 5 assignments used, quality = 0.99: * HG2 GLU 67 + HA GLU 67 OK 98 100 100 98 2.1-3.8 1.8/191=63, 4.0=58, 950/3.0=46, 2477/3.6=27...(10) HG3 GLU 60 + HA GLU 60 OK 68 70 100 97 2.5-3.4 4.2=50, 1.8/2227=36, 2239/3.0=33, ~138=32...(16) HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.1-8.4 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 8.2-11.3 HB2 PRO 98 - HA GLU 360 far 0 59 0 - 9.9-80.1 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 1 out of 11 assignments used, quality = 0.99: * HG3 GLU 67 + HA GLU 67 OK 99 100 100 99 2.5-3.8 4.0=74, 1.8/190=47, 2468/3.0=47, ~950=33...(10) HB2 GLN 64 - HA GLU 60 far 2 49 5 - 4.5-7.3 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 6.1-8.9 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.0-8.4 HG2 PRO 40 - HA GLU 367 far 0 95 0 - 7.6-60.0 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 7.7-28.0 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 7.8-11.9 HG3 GLU 113 - HA GLU 67 far 0 57 0 - 7.9-30.2 HB VAL 119 - HA GLU 60 far 0 78 0 - 9.3-17.3 HG3 GLU 113 - HA GLU 360 far 0 47 0 - 9.5-62.5 HG3 GLU 113 - HA GLU 367 far 0 57 0 - 9.7-54.3 Violated in 2 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 5 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 50 78 95 68 2.6-4.6 2.5/2488=40, 3.3/2516=36, 2506/196=11, 987/3.6=5 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 6.5-9.2 HG3 MET 83 - HA LEU 68 far 0 95 0 - 8.3-13.3 QG GLU 90 - HA LEU 368 far 0 76 0 - 9.5-43.7 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 5 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.7-4.2 2.1/196=80, 2.1/195=71, 4.3=68, 2528/3.0=52...(14) QG PRO 38 - HA LEU 68 far 0 99 0 - 5.6-16.5 HB2 GLU 41 - HA LEU 368 far 0 96 0 - 7.1-66.0 QG PRO 38 - HA LEU 368 far 0 99 0 - 7.2-48.1 HB2 GLU 41 - HA LEU 68 far 0 96 0 - 10.0-15.5 Violated in 2 structures by 0.02 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 3.0-4.1 3.9=80, 2.1/196=78, 2.1/194=65, 971/3.0=55...(16) Violated in 14 structures by 0.23 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HA LEU 68 OK 100 100 100 100 1.7-3.6 809=80, 2.1/195=55, 2.1/194=52, 970/3.0=46...(19) HG LEU 65 - HA LEU 68 far 0 98 0 - 6.8-10.0 Violated in 7 structures by 0.06 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 2.3-3.0 3.0=100 HA ALA 43 + HB2 LEU 68 OK 42 83 53 96 2.8-8.2 1582/3.1=56, ~1633=45, ~2504=41, ~1528=36...(8) HA3 GLY 39 - HB2 LEU 368 far 2 100 3 - 3.3-64.9 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 7.2-12.2 HA3 GLY 39 - HB2 LEU 68 far 0 100 0 - 7.4-15.7 HA ALA 42 - HB2 LEU 368 far 0 99 0 - 9.6-70.3 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 6 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 - 6.0-17.0 QG PRO 38 - HB2 LEU 368 far 0 99 0 - 6.1-48.0 HB2 GLU 41 - HB2 LEU 368 far 0 96 0 - 6.9-66.0 HB2 GLU 41 - HB2 LEU 68 far 0 96 0 - 9.5-15.8 QB GLU 54 - HB2 LEU 368 far 0 78 0 - 9.7-45.1 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 1.9-3.0 3.1=100 Violated in 0 structures by 0.00 A. Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 65 - HB2 LEU 68 far 15 98 15 - 4.3-8.6 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 2.3-3.0 3.0=100 HD3 ARG 44 - HA CYS 69 far 12 99 13 - 4.5-8.5 HG2 MET 83 - HA CYS 69 far 0 99 0 - 5.8-10.3 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 7.1-11.3 HD3 ARG 44 - HA CYS 369 far 0 99 0 - 7.7-63.2 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 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 0 63 0 - 7.9-27.5 HG3 GLN 64 - HA CYS 69 far 0 68 0 - 9.1-12.5 HG2 PRO 112 - HA CYS 369 far 0 63 0 - 9.4-57.4 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 2 65 3 - 4.6-9.6 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 7.4-11.4 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 5.4-26.3 HG2 PRO 112 - HB2 CYS 369 far 0 63 0 - 6.9-58.2 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 7.3-12.1 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 2 65 3 - 5.4-9.3 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 7.2-11.5 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 HG2 MET 83 - HB3 CYS 69 far 2 99 3 - 4.8-10.1 HD3 ARG 44 - HB3 CYS 69 far 0 99 0 - 5.0-10.1 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.0-10.8 HD3 ARG 44 - HB3 CYS 369 far 0 99 0 - 8.7-61.4 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 QG PRO 75 + HA ARG 70 OK 47 99 55 86 3.2-8.1 2.2/2688=43, 2.2/2687=43, 6.0/314=15, 2580/3.8=15...(10) QB GLU 76 - HA ARG 70 far 0 96 0 - 5.0-11.0 QB GLN 82 - HA ARG 70 far 0 83 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 2 out of 8 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 2.4-4.0 3.8=91, 1.8/1193=71, ~2581=44, 3.0/214=35...(18) ?HB3 LEU 73 + HA ARG 70 OK 26 59 90 48 1.7-5.3 997/314=21, 2678/2688=17, 2682/2687=14, 217/2.5=7 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 6.6-13.8 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 7.1-11.1 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.2-8.9 QB ALA 63 - HA ARG 70 far 0 81 0 - 8.5-11.2 QG ARG 108 - HA ARG 70 far 0 100 0 - 8.7-29.5 HB2 ARG 44 - HA ARG 370 far 0 68 0 - 10.0-64.7 Violated in 0 structures by 0.00 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 2.7-4.7 3.0/1193=56, 3.0/213=45, 1.8/1188=40, 2578=39...(19) HA LEU 73 + HA ARG 70 OK 55 99 60 93 4.3-5.7 3.6/314=47, 3.0/319=44, 3.0/1904=28, 3.0/1905=17...(16) QD ARG 46 - HA ARG 70 far 0 68 0 - 9.9-13.7 Violated in 13 structures by 0.23 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 216 from c13no.peaks (1.98, 1.98, 30.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 70 + QB ARG 70 OK 100 100 - 100 HB2 GLU 53 + HB2 GLU 53 OK 86 86 - 100 Peak 217 from c13no.peaks (1.53, 1.98, 30.39 ppm; 3.42 A): 1 out of 9 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 9 59 48 31 3.5-6.7 213/2.5=16, 997/2098=8, 2678/1010=6, 2682/2685=4 QB ALA 63 - QB ARG 70 far 0 81 0 - 5.6-9.2 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.8-7.8 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 7.0-12.5 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 7.5-11.2 QG ARG 108 - QB ARG 70 far 0 100 0 - 8.0-27.0 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 8.9-11.8 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 8.9-12.7 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 11 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 88 48 1.9-5.3 ~1057=15, 3042/2.9=15, 4.0/381=14, 3.4/385=11...(6) QB GLU 67 - HA GLN 71 far 0 85 0 - 5.5-8.4 HG3 MET 83 - HA GLN 82 far 0 56 0 - 5.8-7.4 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 6.4-8.8 QB GLU 114 - HA GLN 82 far 0 32 0 - 6.4-24.2 HG3 MET 83 - HA GLN 71 far 0 98 0 - 6.7-10.5 QG GLU 90 - HA GLN 82 far 0 59 0 - 7.9-13.0 QG GLU 90 - HA GLN 371 far 0 100 0 - 9.6-39.9 QB GLU 114 - HA GLN 382 far 0 32 0 - 9.6-40.0 QB GLU 85 - HA GLN 382 far 0 45 0 - 9.9-46.9 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.7-3.8 1355=100, 271/3.0=59, 1.8/1348=54, 2622/3.6=34...(9) HA ARG 44 - HA GLN 71 far 0 65 0 - 7.5-10.7 Violated in 8 structures by 0.05 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 8 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 5.9-9.5 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 7.8-10.1 HA ARG 46 - QB GLN 71 far 0 100 0 - 7.9-11.9 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 8.8-12.3 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 9.2-10.2 HA PRO 112 - HB3 GLN 64 far 0 91 0 - 9.6-25.7 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLN 71 + QB GLN 71 OK 100 100 - 100 HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100 Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.4 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 - 4.4-8.8 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.3-10.1 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 9.3-12.7 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 2 assignments used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 TRP 72 - HA TRP 372 far 0 100 0 - 9.7-61.4 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 7 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.5 3.0=100 QB PRO 40 + HA TRP 72 OK 49 65 95 79 1.9-5.4 1567/50=27, 230/3.0=22, ~1552=18, 1629/1632=17...(12) HA ARG 44 - HA TRP 72 far 6 57 10 - 4.8-10.2 HB2 ASP 37 - HA TRP 72 far 3 60 5 - 4.3-13.2 QB PRO 40 - HA TRP 372 far 2 65 3 - 3.1-45.0 HA ARG 44 - HA TRP 372 far 0 57 0 - 7.1-62.2 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 7.4-17.2 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.3-3.0 3.0=100 HA TRP 72 - HB2 TRP 372 far 0 100 0 - 9.7-61.4 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 9 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 52 65 93 86 1.8-5.3 214/212=41, 1567/3.8=25, ~1552=23, ~1550=17...(11) HA ARG 44 - HB2 TRP 72 poor 19 57 33 - 3.2-8.4 QB PRO 40 - HB2 TRP 372 far 2 65 3 - 2.7-43.5 HB2 ASP 37 - HB2 TRP 72 far 2 60 3 - 5.3-13.8 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 8.1-18.1 HA ARG 44 - HB2 TRP 372 far 0 57 0 - 8.3-65.0 HB2 ASP 37 - HB2 TRP 372 far 0 60 0 - 9.3-59.5 HB3 TRP 72 - HB2 TRP 372 far 0 100 0 - 9.5-63.5 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.2-2.5 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 2 assignments used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 72 - HB3 TRP 372 far 0 100 0 - 9.5-63.5 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 4 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 + HA LEU 73 OK 88 92 100 96 2.3-3.0 752/3.0=43, 239=42, 1920/4.0=38, 243/1783=38...(10) HB2 LEU 73 - HA LEU 373 far 0 100 0 - 9.2-58.3 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 8 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.4-3.8 4.3=93, 2.1/1783=89, 1896/3.0=64, 1936/3.0=62...(38) ?HB3 LEU 73 + HA LEU 73 OK 86 98 100 88 2.3-3.0 754/3.0=42, 1931/1783=36, 241/3.0=27, 1003/3.6=26...(9) QD1 LEU 89 - HA LEU 73 far 0 73 0 - 7.4-13.8 HG LEU 73 - HA LEU 373 far 0 100 0 - 7.6-60.8 QD1 LEU 89 - HA LEU 373 far 0 73 0 - 8.5-26.9 QD1 LEU 45 - HA LEU 373 far 0 63 0 - 9.7-39.9 QD1 LEU 45 - HA LEU 73 far 0 63 0 - 9.8-13.9 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 7 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 2.1-4.0 4.0=100 ?HB3 LEU 73 + HA LEU 73 OK 26 39 100 65 2.3-3.0 1777/1783=21, 755/3.0=17, 1002/3.6=15, 1915/4.3=13...(10) HB3 ARG 44 - HA LEU 73 far 5 93 5 - 5.8-10.2 QD1 LEU 73 - HA LEU 373 far 3 100 3 - 5.4-32.1 HB3 ARG 44 - HA LEU 373 far 0 93 0 - 6.2-64.3 QD2 LEU 62 - HA LEU 73 far 0 100 0 - 9.3-14.1 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 1.8-3.8 1783=100, 3068/3061=50, 106/3.0=48, 1781/3.0=48...(35) QD2 LEU 73 - HA LEU 373 far 0 99 0 - 5.5-33.1 Violated in 5 structures by 0.10 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 3.0=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.3-3.0 235=47, 3.0/752=44, 4.0/1920=40, 1783/243=40...(10) HD2 ARG 70 -?HB3 LEU 73 poor 17 89 30 62 2.5-9.9 2606/998=30, 5.2/1905=24, 1922/1920=12, 3.3/2582=8...(6) HD2 ARG 70 - HB2 LEU 73 far 15 99 15 - 3.8-9.0 HA LEU 73 - HB2 LEU 373 far 0 100 0 - 9.2-58.3 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 2.5-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 87 92 100 94 2.2-3.0 2.1/1920=44, 1910=44, 2.1/243=40, 1936/752=34...(9) ?HB3 LEU 73 + HB2 LEU 73 OK 83 98 100 85 1.8-1.8 236/3.0=37, 754/3.8=35, 1931/3.1=35, 1003/4.6=19...(9) HG LEU 73 - HB2 LEU 373 far 0 100 0 - 7.7-59.4 QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 7.7-12.5 QD1 LEU 89 - HB2 LEU 373 far 0 73 0 - 9.0-28.9 QD1 LEU 45 - HB2 LEU 373 far 0 63 0 - 9.6-38.2 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 12 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...(13) ?HB3 LEU 73 + HB2 LEU 73 OK 26 39 100 66 1.8-1.8 1777/3.1=21, 237/3.0=16, 1915/3.0=15, 755/3.8=14...(10) QD1 LEU 73 -?HB3 LEU 373 far 2 92 3 - 5.2-33.9 QD1 LEU 73 - HB2 LEU 373 far 0 100 0 - 6.4-34.1 HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 6.7-11.1 HB3 ARG 44 - HB2 LEU 373 far 0 93 0 - 7.7-62.1 QD2 LEU 62 - HB2 LEU 73 far 0 100 0 - 9.4-13.0 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 1.9-3.1 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 86 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 5 99 5 - 5.0-33.5 QD2 LEU 73 -?HB3 LEU 373 far 4 89 5 - 4.7-34.8 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 3 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 0 78 0 - 7.2-15.2 QB GLU 114 - HA PRO 75 far 0 71 0 - 8.6-28.7 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 3 out of 7 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 91 100 100 91 4.1-5.5 5.3=45, 1731/2694=31, 1010/3.6=27, ~2719=19...(13) QB ARG 70 + HA PRO 75 OK 26 99 30 86 4.2-9.9 2573/3007=25, 1010/3.6=23, 2.5/2676=21, 2098/5.6=17...(14) QB GLN 82 - HA PRO 75 poor 14 96 43 34 3.6-10.4 6.9/1643=21, 8.3/3007=12, 6.7/2714=6 HB2 GLU 81 - HA PRO 75 far 7 65 10 - 2.1-14.4 QB GLN 82 - HA PRO 375 far 0 96 0 - 9.4-42.5 HG LEU 93 - HA PRO 375 far 0 97 0 - 9.5-56.7 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 2 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 75 far 0 78 0 - 7.7-30.0 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 10 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB ARG 70 - QB PRO 75 poor 15 99 23 67 2.8-9.5 1010/2.9=9, ~2688=9, ~2687=9, 2685/2.9=7...(22) HB2 GLU 81 - QB PRO 75 far 7 65 10 - 1.9-13.2 QB GLU 76 - QB PRO 75 far 2 100 3 - 3.9-5.3 QB GLN 82 - QB PRO 75 far 2 96 3 - 3.3-7.8 QB GLN 82 - QB PRO 375 far 0 96 0 - 6.7-27.8 HB2 PRO 109 - QB PRO 75 far 0 100 0 - 7.4-29.8 HB VAL 104 - QB PRO 75 far 0 81 0 - 8.8-27.6 HG LEU 93 - QB PRO 75 far 0 97 0 - 9.1-19.8 HG LEU 93 - QB PRO 375 far 0 97 0 - 9.2-40.5 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 7 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 45 63 4.0-5.0 2719/3.0=20, ~310=14, ~2705=11, 6.0=10...(10) QB ARG 70 - HA GLU 76 far 2 96 3 - 4.2-10.8 HB2 GLU 81 - HA GLU 76 far 0 76 0 - 4.4-14.2 QB GLN 82 - HA GLU 76 far 0 99 0 - 4.6-10.8 HB2 GLU 113 - HA GLU 76 far 0 68 0 - 5.1-38.3 HB2 PRO 109 - HA GLU 76 far 0 100 0 - 8.0-38.0 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 4 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 HA LEU 86 - QB GLU 376 far 0 100 0 - 5.4-44.5 HA LEU 86 - QB GLU 76 far 0 100 0 - 6.1-15.9 HA GLU 67 - QB GLU 76 far 0 85 0 - 8.0-15.8 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 4 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.5-2.7 3.0=100 HG3 GLU 81 - HA VAL 77 far 2 60 3 - 2.8-14.9 HB2 MET 83 - HA VAL 77 far 2 60 3 - 4.3-10.4 HG3 GLU 81 - HA VAL 377 far 0 60 0 - 8.9-54.6 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 8 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.0-2.3 672=100, 2763/3.0=37, 2764/3.6=29, ~1737=20...(14) QG2 VAL 77 + HA VAL 77 OK 88 89 100 100 2.1-3.2 3.2=84, 2.1/672=63, 1737/3.0=41, 1738/3.6=30...(20) QD2 LEU 86 - HA VAL 77 far 0 95 0 - 6.0-12.8 QD2 LEU 86 - HA VAL 377 far 0 95 0 - 6.7-32.4 QG1 VAL 88 - HA VAL 77 far 0 100 0 - 7.2-16.0 QD2 LEU 118 - HA VAL 77 far 0 96 0 - 7.3-26.8 QD1 LEU 118 - HA VAL 77 far 0 60 0 - 7.4-28.9 Violated in 0 structures by 0.00 A. Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A): 2 out of 9 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 100 100 100 100 2.1-3.2 3.2=84, 2.1/672=63, 1737/3.0=47, 1738/3.6=34...(20) QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 2.0-2.3 672=89, 2763/3.0=33, 2764/3.6=26, ~1737=20...(13) QD2 LEU 86 - HA VAL 77 far 0 100 0 - 6.0-12.8 QD2 LEU 86 - HA VAL 377 far 0 100 0 - 6.7-32.4 QG1 VAL 88 - HA VAL 77 far 0 81 0 - 7.2-16.0 QD2 LEU 118 - HA VAL 77 far 0 60 0 - 7.3-26.8 QQG VAL 104 - HA VAL 77 far 0 93 0 - 7.6-26.6 QQG VAL 104 - HA VAL 377 far 0 93 0 - 8.5-14.3 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 4 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.5-2.7 3.0=100 HB2 SER 79 - HB VAL 77 far 2 83 3 - 4.1-10.0 HA SER 79 - HB VAL 77 far 0 83 0 - 4.8-8.2 HB2 SER 79 - HB VAL 377 far 0 83 0 - 7.9-57.6 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 10 assignments used, quality = 1.00: * QG1 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 4.7-12.2 QD2 LEU 86 - HB VAL 377 far 0 95 0 - 5.0-33.5 QD2 LEU 118 - HB VAL 77 far 0 96 0 - 7.8-25.3 QD1 LEU 118 - HB VAL 77 far 0 60 0 - 8.0-27.3 QG1 VAL 88 - HB VAL 77 far 0 100 0 - 9.0-16.1 QG2 VAL 77 - HB VAL 377 far 0 89 0 - 9.7-32.2 QD1 LEU 118 - HB VAL 377 far 0 60 0 - 9.7-29.4 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 10 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 4.7-12.2 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 5.0-33.5 QD2 LEU 118 - HB VAL 77 far 0 60 0 - 7.8-25.3 QQG VAL 104 - HB VAL 77 far 0 93 0 - 7.8-25.2 QQG VAL 104 - HB VAL 377 far 0 93 0 - 7.8-15.3 QG1 VAL 88 - HB VAL 77 far 0 81 0 - 9.0-16.1 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 9.7-32.2 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 6 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-2.7 3.0=100 HG LEU 89 - HA ARG 78 far 0 60 0 - 7.2-18.8 HB2 ARG 78 - HA ARG 378 far 0 100 0 - 7.9-63.9 HB3 LEU 87 - HA ARG 78 far 0 95 0 - 8.2-18.1 HB3 ARG 108 - HA ARG 78 far 0 99 0 - 8.8-37.0 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 14 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.5-3.7 2816/3.0=67, 4.2=62, 1.8/1209=58, 2829/3.0=41...(16) QE MET 83 + HA ARG 78 OK 48 100 50 97 3.8-9.7 1645/3.0=53, 1642/4.9=28, 277/3.0=21, 1647/3.0=20...(22) HB2 LEU 86 - HA ARG 78 far 2 100 3 - 2.6-15.7 QB LEU 84 - HA ARG 78 far 2 95 3 - 3.7-11.3 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 6.3-11.0 QD LYS 80 - HA ARG 78 far 0 65 0 - 6.3-9.7 HG2 ARG 78 - HA ARG 378 far 0 100 0 - 7.3-61.2 HB2 ARG 108 - HA ARG 78 far 0 100 0 - 7.9-37.8 QE MET 83 - HA ARG 378 far 0 100 0 - 8.5-30.9 HB2 LEU 86 - HA ARG 378 far 0 100 0 - 9.1-59.7 HG2 ARG 70 - HA ARG 78 far 0 73 0 - 9.2-14.2 HG3 PRO 109 - HA ARG 78 far 0 83 0 - 9.2-37.0 HB3 GLU 41 - HA ARG 378 far 0 65 0 - 10.0-55.7 Violated in 4 structures by 0.03 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.1-4.9 4.9=94, 3.0/1209=78, 1020/3.0=71, 3.0/272=58...(14) HE2 LYS 80 - HA ARG 78 far 4 87 5 - 5.4-10.0 HD2 ARG 78 - HA ARG 378 far 0 100 0 - 8.1-62.8 Violated in 6 structures by 0.02 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.1-5.5 4.9=100 HD3 ARG 78 - HA ARG 378 far 0 100 0 - 7.8-61.8 Violated in 2 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 - 7.9-63.9 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 2.3-3.0 3.0=100 QE MET 83 + HB2 ARG 78 OK 77 100 78 99 2.7-9.5 1645/1.8=76, 1642/3.5=52, 3.3/2780=37, ~2823=26...(19) HB2 LEU 86 - HB2 ARG 78 far 2 100 3 - 3.9-15.0 ?HB3 LEU 73 - HB2 ARG 78 far 1 27 5 - 2.6-13.1 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 5.6-10.5 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 6.1-12.3 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 6.8-9.7 HG2 ARG 78 - HB2 ARG 378 far 0 100 0 - 7.1-62.6 HB2 LEU 86 - HB2 ARG 378 far 0 100 0 - 7.4-61.0 QE MET 83 - HB2 ARG 378 far 0 100 0 - 7.5-32.0 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 8.2-15.4 HB2 ARG 108 - HB2 ARG 78 far 0 100 0 - 8.5-35.2 HB3 GLU 41 - HB2 ARG 378 far 0 65 0 - 8.5-55.0 QB LEU 84 - HB2 ARG 378 far 0 95 0 - 9.8-44.8 HG3 PRO 109 - HB2 ARG 78 far 0 83 0 - 10.0-34.5 Violated in 0 structures by 0.00 A. Peak 278 from c13no.peaks (3.06, 1.70, 32.61 ppm; 5.45 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.1-3.7 3.5=100 HE2 LYS 80 - HB2 ARG 78 far 4 87 5 - 6.5-9.3 HD2 ARG 78 - HB2 ARG 378 far 3 100 3 - 5.5-64.2 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 2.2-3.9 3.5=100 HD3 ARG 78 - HB2 ARG 378 far 3 100 3 - 5.4-63.2 HB3 TRP 72 - HB2 ARG 78 far 0 98 0 - 9.5-19.2 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 3 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.6-3.0 3.0=100 QB ARG 66 - HA LYS 80 far 2 96 3 - 5.1-13.8 HB3 PRO 109 - HA LYS 80 far 0 95 0 - 7.3-29.5 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.0-3.6 3.9=87, 1.8/730=74, 2.5/741=51, 2870/285=35...(9) ?HB3 LEU 73 - HA LYS 80 far 8 45 18 - 4.3-9.6 QB ALA 43 - HA LYS 80 far 0 95 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.70 A): 2 out of 11 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 1.9-4.5 289/3.0=66, 2.5/730=62, 2.5/283=62, 741=61...(19) QB LEU 84 + HA LYS 80 OK 45 93 53 93 3.6-8.4 2.3/2861=42, 3.3/2904=26, 3014/2903=25, ~2860=24...(15) HG2 ARG 70 - HA LYS 80 poor 7 100 28 24 3.7-12.7 2574/2861=23 ?HB3 LEU 73 - HA LYS 80 far 3 30 10 - 4.3-9.6 HB2 ARG 108 - HA LYS 80 far 2 78 3 - 5.1-33.4 HG2 ARG 78 - HA LYS 80 far 2 65 3 - 4.8-9.5 HG LEU 89 - HA LYS 80 far 0 97 0 - 5.8-15.4 HG3 PRO 109 - HA LYS 80 far 0 99 0 - 7.5-31.7 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 7.7-12.0 HB2 LEU 86 - HA LYS 380 far 0 76 0 - 9.5-57.6 HB2 LEU 62 - HA LYS 80 far 0 97 0 - 9.8-20.7 Violated in 6 structures by 0.04 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.9-4.9 727=100, 2.5/741=78, 1.8/731=76, 2868/3.0=74...(20) HD2 ARG 78 - HA LYS 80 far 11 87 13 - 4.7-10.1 HD2 ARG 66 - HA LYS 80 far 0 99 0 - 6.3-17.3 Violated in 6 structures by 0.02 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 9 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.6-3.0 3.0=100 HA3 GLY 110 - HB2 LYS 80 far 2 60 3 - 4.0-35.7 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 6.8-10.6 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 6.9-15.6 HA GLU 113 - HB2 LYS 80 far 0 99 0 - 8.3-31.8 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 8.5-35.4 HD3 PRO 112 - HB2 LYS 380 far 0 90 0 - 9.0-57.8 HA VAL 104 - HB2 LYS 80 far 0 99 0 - 9.9-31.6 HA LEU 62 - HB2 LYS 80 far 0 98 0 - 9.9-20.2 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 ?HB3 LEU 73 - HB2 LYS 80 far 1 45 3 - 3.7-10.6 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 10 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-3.3 3.3=90, 2.5/2868=37, 2.5/2864=36, 741/3.0=32...(18) HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 4.7-12.0 QB LEU 84 - HB2 LYS 80 far 0 93 0 - 5.1-9.4 HB2 ARG 108 - HB2 LYS 80 far 0 78 0 - 6.4-34.1 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 6.6-10.6 HG LEU 89 - HB2 LYS 80 far 0 97 0 - 7.7-15.9 HG3 PRO 109 - HB2 LYS 80 far 0 99 0 - 8.1-32.2 HB2 LEU 62 - HB2 LYS 80 far 0 97 0 - 9.2-21.0 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 9.6-13.9 Violated in 1 structures by 0.01 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-4.3 4.8=100 HD2 ARG 66 - HB2 LYS 80 far 10 99 10 - 5.6-17.0 HD2 ARG 78 - HB2 LYS 80 far 2 87 3 - 6.7-10.5 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 9 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 10 65 15 - 3.4-10.1 HB2 GLU 113 - HA GLU 81 far 7 100 8 - 3.7-29.7 QB GLU 76 - HA GLU 81 far 2 76 3 - 4.1-12.8 QB GLN 82 - HA GLU 81 far 0 92 0 - 4.9-5.5 HB2 GLU 113 - HA GLU 381 far 0 100 0 - 5.9-58.2 HG LEU 93 - HA GLU 81 far 0 89 0 - 6.6-16.7 HB2 PRO 109 - HA GLU 381 far 0 76 0 - 9.2-54.9 HB2 PRO 109 - HA GLU 81 far 0 76 0 - 9.6-27.8 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.15 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 5.1-28.4 HB3 GLU 113 - HA GLU 381 far 0 81 0 - 6.7-57.2 HB2 ARG 74 - HA GLU 81 far 0 87 0 - 7.0-14.2 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 7.7-14.5 HB2 LEU 93 - HA GLU 81 far 0 98 0 - 8.6-17.5 HB VAL 104 - HA GLU 81 far 0 68 0 - 9.7-24.6 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 7 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-3.9 2906=85, 1.8/1375=81, 2912/3.0=50, 298/3.0=37...(16) QG GLN 82 + HA GLU 81 OK 22 63 43 82 3.3-6.3 4.5/2918=27, 1052/3.0=24, 6.5=19, ~1050=15...(12) HG2 GLU 85 - HA GLU 81 poor 15 65 60 39 1.9-7.3 1085/2916=16, 2906=11, 8.0/2917=10, 3040/3.6=9 HG2 GLU 114 - HA GLU 81 far 2 65 3 - 5.2-27.3 HG2 GLU 76 - HA GLU 81 far 0 57 0 - 5.8-14.6 QG GLN 105 - HA GLU 81 far 0 89 0 - 6.2-22.4 HG2 GLU 114 - HA GLU 381 far 0 65 0 - 7.2-53.0 Violated in 4 structures by 0.01 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 14 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 112 - HB2 GLU 113 poor 7 37 20 - 4.1-6.5 HA GLU 81 - HB2 GLU 113 far 5 67 8 - 3.7-29.7 HD3 PRO 112 - HB2 GLU 81 far 5 65 8 - 4.3-31.4 HA3 GLY 110 - HB2 GLU 113 far 3 57 5 - 2.9-10.7 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.3-6.8 HD3 PRO 112 - HB2 GLU 381 far 0 65 0 - 5.7-60.7 HA GLU 81 - HB2 GLU 413 far 0 67 0 - 5.9-58.2 HA3 GLY 110 - HB2 GLU 81 far 0 93 0 - 6.4-30.8 HA3 GLY 110 - HB2 GLU 381 far 0 93 0 - 6.8-59.5 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 7.6-9.9 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 9.0-14.5 HA ARG 48 - HB3 GLU 360 far 0 97 0 - 9.2-69.7 HA3 GLY 110 - HB2 GLU 413 far 0 57 0 - 9.6-68.0 Violated in 0 structures by 0.00 A. Peak 296 from c13no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from c13no.peaks (1.94, 2.01, 29.28 ppm; 2.40 A): 2 out of 18 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 GLU 113 far 2 67 3 - 2.9-32.0 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 4.3-29.2 HB3 GLU 113 - HB2 GLU 381 far 0 81 0 - 5.5-58.0 HB3 GLU 81 - HB2 GLU 413 far 0 67 0 - 6.2-60.5 HB2 ARG 74 - HB2 GLU 81 far 0 87 0 - 7.3-16.3 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 7.4-12.8 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 7.8-14.0 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.8-10.4 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 7.8-22.2 HB2 LEU 93 - HB2 GLU 81 far 0 98 0 - 8.6-19.4 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 8.7-15.9 HB2 ARG 74 - HB2 GLU 113 far 0 52 0 - 9.3-32.8 HB2 LEU 93 - HB3 GLU 360 far 0 94 0 - 9.3-73.8 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 9.4-26.9 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 9.5-16.8 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 9.9-58.7 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 20 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 96 100 100 96 2.2-3.0 3.0=82, 2906/3.0=29, 2912/2921=22, ~1375=19...(9) HG2 GLU 60 + HB3 GLU 60 OK 91 92 100 99 2.2-2.6 3.0=82, 138/1.8=63, 135/3.0=32, 2245/2251=23...(16) HG2 GLU 114 - HB2 GLU 113 poor 16 37 43 - 2.7-8.0 HG2 GLU 81 - HB2 GLU 113 far 12 67 18 - 2.0-31.3 QG GLN 82 - HB2 GLU 81 far 6 63 10 - 3.1-6.2 HG2 GLU 81 - HB2 GLU 413 far 2 67 3 - 4.0-60.3 HG2 GLU 85 - HB2 GLU 81 far 2 65 3 - 2.8-7.6 HG2 GLU 114 - HB2 GLU 81 far 2 65 3 - 3.2-27.6 HG2 GLU 76 - HB2 GLU 81 far 0 57 0 - 5.1-15.8 HG2 GLU 114 - HB2 GLU 381 far 0 65 0 - 5.5-54.0 HG2 GLU 76 - HB2 GLU 113 far 0 31 0 - 5.7-37.7 QG GLN 82 - HB2 GLU 113 far 0 35 0 - 6.2-29.4 QG GLN 105 - HB2 GLU 81 far 0 89 0 - 6.4-23.3 HG2 GLU 85 - HB2 GLU 413 far 0 37 0 - 6.7-61.4 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 6.8-27.5 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 7.0-8.6 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 8.0-23.1 HB2 PRO 58 - HB2 GLU 413 far 0 42 0 - 8.5-66.0 QG GLN 107 - HB2 GLU 113 far 0 47 0 - 9.1-14.8 QG GLN 82 - HB2 GLU 413 far 0 35 0 - 9.4-45.1 Violated in 0 structures by 0.00 A. Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A): 1 out of 16 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 PRO 40 - HB2 ARG 74 far 2 79 3 - 3.8-14.9 HA3 GLY 110 - HB3 GLU 113 far 1 40 3 - 4.5-10.9 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 5.1-28.4 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 5.3-32.1 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 5.8-7.4 HA3 GLY 110 - HB3 GLU 381 far 0 93 0 - 6.6-60.9 HA3 GLY 110 - HB3 GLU 81 far 0 93 0 - 6.7-31.2 HA GLU 81 - HB3 GLU 413 far 0 47 0 - 6.7-57.2 HD3 PRO 112 - HB3 GLU 381 far 0 65 0 - 6.8-62.0 HA GLU 81 - HB2 ARG 74 far 0 86 0 - 7.0-14.2 HA3 GLY 110 - HB3 GLU 413 far 0 40 0 - 8.5-67.1 HD3 PRO 58 - HB3 GLU 113 far 0 36 0 - 8.7-21.9 HA3 GLY 110 - HB2 ARG 74 far 0 76 0 - 9.3-37.0 HD3 PRO 112 - HB2 ARG 74 far 0 50 0 - 9.6-37.2 HA ARG 48 - HB2 ARG 74 far 0 86 0 - 9.8-18.8 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 23 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLU 76 - HB2 ARG 74 far 10 59 18 - 2.9-8.5 HB2 GLU 113 - HB3 GLU 81 far 2 100 3 - 2.9-32.0 QG PRO 75 - HB2 ARG 74 far 3 50 5 - 3.5-6.1 QB GLU 76 - HB3 GLU 81 far 2 76 3 - 1.9-13.8 QB GLU 76 - HB3 GLU 113 far 1 30 3 - 3.7-32.7 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.0-5.6 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 4.3-29.2 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 4.6-11.7 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 4.7-11.5 HB2 GLU 81 - HB3 GLU 413 far 0 47 0 - 5.5-58.0 HB2 GLU 113 - HB3 GLU 381 far 0 100 0 - 6.2-60.5 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 7.1-12.1 QG PRO 75 - HB3 GLU 113 far 0 25 0 - 7.2-29.3 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 7.3-16.3 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 8.3-26.8 HG LEU 93 - HB3 GLU 81 far 0 89 0 - 8.8-17.4 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 9.1-17.2 HB2 GLU 113 - HB2 ARG 74 far 0 86 0 - 9.3-32.8 HB2 PRO 109 - HB3 GLU 381 far 0 76 0 - 9.4-56.1 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 9.4-26.9 HB2 PRO 109 - HB3 GLU 81 far 0 76 0 - 9.5-29.5 Violated in 0 structures by 0.00 A. Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100 HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100 Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A): 1 out of 21 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 poor 18 63 70 40 2.6-5.3 4.3/1062=17, 1052/2920=13, 7.1=9, 294/3.0=6 HG2 GLU 76 - HB2 ARG 74 poor 14 43 33 - 2.6-10.2 HG2 GLU 114 - HB3 GLU 113 poor 9 25 35 - 3.0-7.3 HG2 GLU 81 - HB3 GLU 113 far 6 47 13 - 3.3-30.1 HG2 GLU 85 - HB3 GLU 81 far 3 65 5 - 3.8-7.3 HG2 GLU 114 - HB3 GLU 81 far 2 65 3 - 4.3-29.0 HG2 GLU 76 - HB3 GLU 81 far 1 57 3 - 4.0-15.7 HG2 GLU 81 - HB3 GLU 413 far 0 47 0 - 5.1-59.3 HG2 GLU 76 - HB3 GLU 113 far 0 21 0 - 5.9-36.2 HG2 GLU 114 - HB3 GLU 381 far 0 65 0 - 6.8-54.6 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 7.2-23.1 QG GLN 105 - HB3 GLU 81 far 0 89 0 - 7.5-22.7 QG GLN 82 - HB3 GLU 113 far 0 23 0 - 7.5-28.0 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 7.7-26.0 HG2 GLU 81 - HB2 ARG 74 far 0 86 0 - 7.8-17.4 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 7.8-65.1 HG2 GLU 85 - HB3 GLU 413 far 0 25 0 - 8.0-60.5 QG GLN 107 - HB3 GLU 113 far 0 32 0 - 8.5-14.8 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 8.5-12.9 HG2 GLU 85 - HB2 ARG 74 far 0 50 0 - 9.7-15.5 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 31 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 3.8-4.7 276/3.0=56, 5.0=33, 989/5.7=22, ~285=22...(11) HB2 GLU 81 + HA GLN 82 OK 30 92 35 92 3.9-5.7 1086/385=42, ~1062=31, 2922/2.9=28, ~2919=18...(15) HG LEU 93 - HA LEU 89 poor 13 82 40 40 2.1-6.7 2.1/3278=17, 7.9/2935=8, 7.6/3192=6, 7.8/3168=6...(8) QG PRO 75 - HA GLN 71 far 3 53 5 - 4.8-9.1 QB GLU 76 - HA GLN 82 far 2 99 3 - 4.1-13.1 QG PRO 75 - HA GLN 82 far 2 96 3 - 4.9-10.5 HB2 PRO 109 - HA LEU 389 far 0 79 0 - 5.2-60.8 HB3 PRO 98 - HA LEU 389 far 0 77 0 - 5.7-75.1 QB ARG 123 - HA LEU 89 far 0 52 0 - 5.8-18.3 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 6.0-21.1 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 6.1-18.8 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 6.4-29.9 QB GLU 76 - HA GLN 71 far 0 56 0 - 7.0-12.1 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 7.1-13.1 QG PRO 75 - HA GLN 382 far 0 96 0 - 7.3-42.7 QB GLN 82 - HA GLN 382 far 0 100 0 - 7.6-47.0 QB ARG 70 - HA GLN 82 far 0 83 0 - 7.6-11.5 QG PRO 75 - HA LEU 89 far 0 75 0 - 8.0-15.3 HB2 GLU 113 - HA LEU 389 far 0 66 0 - 8.0-63.1 QB GLN 82 - HA LEU 89 far 0 83 0 - 8.0-12.1 QB ARG 70 - HA LEU 89 far 0 62 0 - 8.4-14.3 HB2 ARG 103 - HA LEU 389 far 0 82 0 - 8.5-64.8 QB GLU 54 - HA LEU 389 far 0 64 0 - 8.6-54.2 QB GLU 76 - HA LEU 89 far 0 79 0 - 9.2-19.5 HB2 GLU 113 - HA GLN 382 far 0 87 0 - 9.4-62.4 QB GLU 76 - HA GLN 382 far 0 99 0 - 9.6-41.1 HB3 GLU 60 - HA LEU 389 far 0 81 0 - 9.6-69.4 QG PRO 75 - HA LEU 389 far 0 75 0 - 9.8-41.1 HB2 GLU 81 - HA GLN 71 far 0 49 0 - 9.8-17.3 HB2 ARG 103 - HA LEU 89 far 0 82 0 - 9.9-17.2 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 19 assignments used, quality = 0.98: * QG GLN 82 + HA GLN 82 OK 95 100 100 95 2.0-3.3 3.3=87, 1056/2.9=40, 2934/2933=28, 1052/6.4=4 HG3 GLN 71 + HA GLN 71 OK 56 59 100 95 2.1-3.7 3.9=53, 272/3.0=43, 1.8/1355=40, 2626/3.6=27...(8) HG2 GLU 81 - HA GLN 82 poor 16 63 25 - 3.3-6.7 QG GLN 107 - HA LEU 89 far 4 80 5 - 3.9-20.8 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.1-5.4 HG2 GLU 81 - HA LEU 89 far 0 45 0 - 6.0-13.9 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 6.1-29.9 HG3 GLN 59 - HA LEU 389 far 0 82 0 - 6.1-66.1 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 6.3-21.2 HG2 GLU 113 - HA LEU 389 far 0 62 0 - 6.7-61.1 QB GLU 90 - HA GLN 82 far 0 68 0 - 7.6-12.3 QB GLU 90 - HA LEU 389 far 0 49 0 - 8.0-43.8 HG2 GLU 113 - HA GLN 382 far 0 83 0 - 8.2-60.5 QG GLN 82 - HA GLN 382 far 0 100 0 - 8.6-45.7 QG GLN 107 - HA GLN 82 far 0 99 0 - 8.9-26.1 QG GLN 82 - HA LEU 89 far 0 83 0 - 9.2-12.8 HG2 GLU 81 - HA GLN 71 far 0 30 0 - 9.6-16.2 HG2 GLU 113 - HA GLN 71 far 0 43 0 - 9.8-32.8 QB GLU 90 - HA GLN 371 far 0 33 0 - 10.0-38.9 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 5 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLN 82 - QB GLN 382 far 0 100 0 - 7.6-47.0 HA LEU 89 - QB GLN 82 far 0 89 0 - 8.0-12.1 QD PRO 38 - QB GLN 82 far 0 71 0 - 8.9-20.3 HA PRO 112 - QB GLN 82 far 0 65 0 - 9.5-28.1 Violated in 0 structures by 0.00 A. Peak 307 from c13no.peaks (2.00, 2.00, 29.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 82 + QB GLN 82 OK 100 100 - 100 Peak 308 from c13no.peaks (2.44, 2.00, 29.65 ppm; 3.33 A): 1 out of 7 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 far 11 63 18 - 4.1-7.1 QG GLN 82 - QB GLN 382 far 0 100 0 - 6.5-29.7 QB GLU 90 - QB GLN 82 far 0 68 0 - 6.5-12.2 QG GLN 107 - QB GLN 82 far 0 99 0 - 7.1-25.4 HG2 GLU 113 - QB GLN 82 far 0 83 0 - 7.4-28.3 HG2 GLU 113 - QB GLN 382 far 0 83 0 - 8.8-43.0 Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 7 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 81 - HA MET 83 far 3 100 3 - 3.7-8.7 HB VAL 77 - HA MET 83 far 2 60 3 - 5.2-12.7 HB2 MET 83 - HA MET 383 far 0 100 0 - 5.7-61.2 HB VAL 77 - HA MET 383 far 0 60 0 - 6.5-61.5 HG3 GLU 113 - HA MET 83 far 0 100 0 - 7.7-26.8 HG3 GLU 41 - HA MET 383 far 0 68 0 - 8.7-56.1 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 6 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.0-3.7 4.1=85, 1.8/2971=82, 1068/2.9=67, 3.3/1640=59...(15) HB2 CYS 69 - HA MET 83 far 2 99 3 - 5.2-10.1 HD3 ARG 44 - HA MET 83 far 0 95 0 - 7.0-13.0 HG2 MET 83 - HA MET 383 far 0 100 0 - 7.8-62.1 HD3 ARG 44 - HA MET 383 far 0 95 0 - 8.4-56.7 HB2 CYS 69 - HA MET 383 far 0 99 0 - 9.3-60.4 Violated in 0 structures by 0.00 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 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 0 100 0 - 5.7-61.2 HD2 PRO 109 - HB2 MET 83 far 0 100 0 - 9.8-29.5 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 6 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 CYS 69 - HB2 MET 83 poor 7 99 28 27 3.7-8.9 3002/3004=14, 3005/6.0=7, 2563/2968=5, 2563/2968=2 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 7.1-12.2 HD3 ARG 44 - HB2 MET 383 far 0 95 0 - 8.9-58.9 HG2 MET 83 - HB2 MET 383 far 0 100 0 - 9.0-60.2 HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 9.3-61.5 Violated in 0 structures by 0.00 A. Peak 315 from c13no.peaks (3.76, 3.76, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 84 + HA LEU 84 OK 100 100 - 100 Peak 316 from c13no.peaks (1.76, 3.76, 59.70 ppm; 3.14 A): 1 out of 16 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.1-2.5 2.5=100 QE MET 83 - HA LEU 84 poor 17 87 20 - 2.1-6.0 HB2 LEU 86 - HA LEU 84 far 12 98 13 - 3.8-6.8 ?HB3 LEU 73 - HA LEU 84 poor 10 28 38 - 4.0-5.9 HG2 ARG 70 - HA LEU 84 far 10 97 10 - 4.1-8.1 HG LEU 89 - HA LEU 84 far 0 73 0 - 5.2-10.3 QD LYS 80 - HA LEU 84 far 0 93 0 - 6.1-9.1 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 6.4-12.6 QB ARG 48 - HA LEU 384 far 0 65 0 - 6.9-48.1 HB2 LEU 86 - HA LEU 384 far 0 98 0 - 7.5-62.1 HG2 ARG 78 - HA LEU 384 far 0 95 0 - 8.2-61.6 QE MET 83 - HA LEU 384 far 0 87 0 - 8.6-32.6 HB2 LEU 62 - HA LEU 84 far 0 100 0 - 9.1-11.9 HG3 PRO 109 - HA LEU 84 far 0 99 0 - 9.3-26.2 QB ARG 48 - HA LEU 84 far 0 65 0 - 9.5-11.8 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 10 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.4-3.8 321/2.5=74, 3.7=71, 2.1/816=50, 3022/3.0=48...(13) HG LEU 87 + HA LEU 84 OK 72 97 75 99 1.7-5.6 2.1/3123=62, 2.1/3124=46, 3128=37, 3.0/3131=28...(16) HG LEU 86 + HA LEU 84 OK 27 95 38 75 3.1-7.3 3075/383=27, 5.4/3017=18, 3066/2941=18, 342/8.5=13...(10) HG3 PRO 112 - HA LEU 84 far 12 100 13 - 4.0-28.7 HG3 PRO 112 - HA LEU 384 far 0 100 0 - 5.0-60.8 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 6.2-10.6 HG LEU 86 - HA LEU 384 far 0 95 0 - 6.9-59.5 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 7.3-11.0 HG LEU 87 - HA LEU 384 far 0 97 0 - 9.1-60.0 HB3 GLU 41 - HA LEU 84 far 0 76 0 - 9.9-16.7 Violated in 5 structures by 0.03 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 99 100 100 99 1.7-3.5 816=68, 3025/3.0=45, 2.1/812=43, 3024/3.6=29...(20) QD1 LEU 87 + HA LEU 84 OK 97 100 98 99 1.5-4.1 3123=76, 2.1/3124=40, 3117/2.5=33, 2.1/3128=31...(21) ?HB3 LEU 73 - HA LEU 84 poor 17 95 35 52 4.0-5.9 1080/3.0=14, 1932/2941=10, 1918/1923=9, 2962/6.1=7...(9) QD1 LEU 65 - HA LEU 84 far 0 93 0 - 5.4-7.6 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 5.8-8.9 QD1 LEU 87 - HA LEU 384 far 0 100 0 - 7.1-32.7 QD2 LEU 45 - HA LEU 384 far 0 97 0 - 9.3-38.4 QD1 LEU 84 - HA LEU 384 far 0 100 0 - 9.4-32.4 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.5 2.5=100 HA LYS 80 + QB LEU 84 OK 23 65 45 78 3.6-8.4 816/2.3=22, ~2860=18, ~2849=17, 387/3013=16...(12) HA LEU 62 - QB LEU 84 far 0 87 0 - 5.6-9.0 HA LEU 93 - QB LEU 84 far 0 97 0 - 7.0-13.1 HA2 GLY 94 - QB LEU 84 far 0 71 0 - 9.2-14.2 HA3 GLY 94 - QB LEU 84 far 0 99 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.43 A): 1 out of 10 assignments used, quality = 0.97: * HG LEU 84 + QB LEU 84 OK 97 100 100 97 2.1-2.5 2.5=88, 812/2.5=23, 3022/3013=22, 3021/1087=16...(12) HG LEU 87 - QB LEU 84 far 10 97 10 - 3.5-6.5 HG3 PRO 112 - QB LEU 384 far 5 100 5 - 2.7-45.1 HG3 PRO 112 - QB LEU 84 lone 4 100 33 11 1.8-26.2 3777/2998=9, 3747/2939=3 HG LEU 86 - QB LEU 84 far 0 95 0 - 4.8-8.2 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 6.5-10.5 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 6.8-11.0 HG LEU 86 - QB LEU 384 far 0 95 0 - 7.9-40.2 HG LEU 87 - QB LEU 384 far 0 97 0 - 9.5-41.3 HB3 GLU 41 - QB LEU 384 far 0 76 0 - 9.9-40.7 Violated in 7 structures by 0.01 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 1.9-2.5 2.3=100 QD1 LEU 87 + QB LEU 84 OK 79 100 80 99 1.9-5.0 3117=51, 3123/2.5=45, 2.1/3114=25, 3133/2938=24...(30) QD2 LEU 89 - QB LEU 84 far 10 100 10 - 3.9-7.7 ?HB3 LEU 73 - QB LEU 84 far 7 95 8 - 3.4-7.0 QD1 LEU 65 - QB LEU 84 far 5 93 5 - 4.3-6.8 QD1 LEU 87 - QB LEU 384 far 0 100 0 - 7.7-16.6 QD2 LEU 45 - QB LEU 384 far 0 97 0 - 9.2-22.3 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 15 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 PRO 112 - HA GLU 85 far 9 71 13 - 4.3-25.2 QG GLU 90 - HA GLU 85 far 2 89 3 - 3.8-8.6 HB2 PRO 112 - HA GLU 385 far 2 71 3 - 4.7-65.4 HG3 MET 83 - HA GLU 85 far 0 65 0 - 6.8-9.8 QB GLU 114 - HA GLU 85 far 0 98 0 - 6.9-20.1 QB GLU 114 - HA GLU 385 far 0 98 0 - 7.0-39.8 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 7.1-22.2 QG GLU 90 - HA GLU 385 far 0 89 0 - 7.4-44.5 HG2 PRO 109 - HA GLU 385 far 0 89 0 - 7.7-58.7 QB GLN 59 - HA GLU 385 far 0 95 0 - 8.2-46.4 QB GLU 67 - HA GLU 85 far 0 100 0 - 8.3-13.8 QB GLN 105 - HA GLU 85 far 0 63 0 - 8.5-18.8 QB GLN 59 - HA GLU 85 far 0 95 0 - 9.8-14.5 QB GLN 71 - HA GLU 85 far 0 87 0 - 9.9-14.1 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 8 assignments used, quality = 0.99: * HG3 GLU 85 + HA GLU 85 OK 97 100 100 97 2.9-3.8 1389=72, 1.8/326=70, 3037/3.0=32, ~1085=22...(8) HB2 LEU 89 + HA GLU 85 OK 52 99 90 59 1.6-5.2 5.7/3151=18, 1888/5.4=18, 5.7/3032=18, 7.3/3045=9...(7) HG3 GLU 114 - HA GLU 85 far 0 97 0 - 6.8-20.6 HG3 GLU 114 - HA GLU 385 far 0 97 0 - 7.3-57.0 HG3 GLU 76 - HA GLU 85 far 0 71 0 - 7.6-18.2 HB VAL 119 - HA GLU 85 far 0 97 0 - 9.4-15.4 HG3 GLU 76 - HA GLU 385 far 0 71 0 - 9.7-57.4 HG2 PRO 58 - HA GLU 385 far 0 100 0 - 9.9-60.6 Violated in 5 structures by 0.04 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 1 out of 8 assignments used, quality = 0.96: * HG2 GLU 85 + HA GLU 85 OK 96 100 100 96 2.3-3.9 1390=79, 1.8/1389=60, 1085/3.0=32, ~3037=20 HG2 GLU 81 - HA GLU 85 far 10 65 15 - 3.0-10.0 QG GLN 105 - HA GLU 85 far 0 97 0 - 6.7-18.9 HG2 GLU 114 - HA GLU 385 far 0 100 0 - 7.0-56.3 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 7.0-22.3 HG2 GLU 76 - HA GLU 385 far 0 100 0 - 8.3-57.0 HG2 GLU 76 - HA GLU 85 far 0 100 0 - 8.9-17.6 HB2 PRO 98 - HA GLU 385 far 0 98 0 - 9.7-72.1 Violated in 18 structures by 0.43 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 114 - QB GLU 85 far 0 93 0 - 7.4-19.4 HA ALA 63 - QB GLU 85 far 0 63 0 - 7.9-13.7 HA GLU 114 - QB GLU 385 far 0 93 0 - 8.6-41.4 HA ALA 42 - QB GLU 385 far 0 93 0 - 9.6-38.8 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 8 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 GLU 81 - QB GLU 85 poor 16 65 50 50 2.2-9.1 ~1083=27, 4.9/3042=14, 1085/3.4=10, ~2914=8 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 5.5-20.6 HG2 GLU 114 - QB GLU 385 far 0 100 0 - 5.9-40.3 HG2 GLU 76 - QB GLU 385 far 0 100 0 - 6.5-39.7 QG GLN 105 - QB GLU 85 far 0 97 0 - 6.7-17.4 HG2 GLU 76 - QB GLU 85 far 0 100 0 - 6.8-15.3 HB2 PRO 58 - QB GLU 85 far 0 100 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 335 from c13no.peaks (4.19, 4.19, 58.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HA LEU 86 OK 100 100 - 100 HA ARG 103 + HA ARG 103 OK 66 66 - 100 Peak 336 from c13no.peaks (1.76, 4.19, 58.51 ppm; 3.19 A): 2 out of 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 2.1-3.7 3.8=61, 2.5/3552=38, 1.8/3545=36, 3562/3.0=32...(16) HG2 ARG 78 - HA LEU 86 far 2 100 3 - 4.4-16.7 QB ARG 48 - HA LEU 386 far 2 87 3 - 2.1-45.5 QE MET 83 - HA LEU 86 far 0 98 0 - 5.4-9.0 HB2 ARG 108 - HA LEU 86 far 0 100 0 - 5.7-23.4 HB2 LEU 45 - HA LEU 386 far 0 98 0 - 5.8-59.5 QB ARG 48 - HA LEU 86 far 0 87 0 - 5.9-12.5 HG2 ARG 78 - HA LEU 386 far 0 100 0 - 6.0-63.2 QE MET 83 - HA LEU 386 far 0 98 0 - 6.0-35.3 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 6.1-12.6 QB LEU 84 - HA LEU 86 far 0 98 0 - 6.3-7.0 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 6.8-12.9 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 7.5-15.9 HG3 ARG 103 - HA ARG 403 far 0 49 0 - 7.5-76.3 HB2 ARG 108 - HA ARG 403 far 0 69 0 - 8.1-71.0 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 8.8-22.2 HG3 ARG 123 - HA LEU 86 far 0 96 0 - 8.8-26.2 HB2 LEU 45 - HA LEU 86 far 0 98 0 - 8.9-16.9 HG3 PRO 109 - HA LEU 386 far 0 90 0 - 9.0-57.8 HG2 ARG 70 - HA LEU 86 far 0 83 0 - 9.1-13.7 QD LYS 80 - HA LEU 86 far 0 76 0 - 9.2-13.3 HG3 ARG 123 - HA ARG 403 far 0 62 0 - 9.3-80.9 QD LYS 80 - HA LEU 386 far 0 76 0 - 9.6-41.9 QB LEU 84 - HA LEU 386 far 0 98 0 - 9.8-43.2 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 23 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-4.1 2.1/827=74, 3.6=72, 342/2.9=61, 3075/3.0=47...(16) HG2 ARG 103 + HA ARG 103 OK 38 38 100 99 2.4-3.9 3.8=66, 1.8/3544=61, 2.5/3552=40, ~3562=25...(16) QB ARG 48 - HA LEU 386 far 4 76 5 - 2.1-45.5 HG LEU 87 - HA LEU 86 far 2 100 3 - 4.7-7.2 HB3 ARG 74 - HA LEU 86 far 0 99 0 - 5.2-15.8 HB ILE 100 - HA ARG 103 far 0 65 0 - 5.6-8.2 QB ARG 48 - HA LEU 86 far 0 76 0 - 5.9-12.5 HB3 ARG 74 - HA LEU 386 far 0 99 0 - 5.9-59.7 HG2 ARG 103 - HA ARG 403 far 0 38 0 - 6.4-76.0 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 6.5-14.4 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 6.5-25.8 HG LEU 84 - HA LEU 86 far 0 95 0 - 6.9-9.4 HB3 GLU 41 - HA LEU 386 far 0 97 0 - 7.1-55.9 HG LEU 87 - HA LEU 386 far 0 100 0 - 7.1-61.1 HB3 ARG 124 - HA ARG 403 far 0 67 0 - 7.5-82.7 HB ILE 100 - HA ARG 403 far 0 65 0 - 7.9-74.5 HG3 PRO 112 - HA LEU 386 far 0 90 0 - 8.2-62.8 HG2 ARG 123 - HA ARG 403 far 0 57 0 - 8.7-81.2 HG LEU 86 - HA LEU 386 far 0 100 0 - 8.9-63.1 HG2 ARG 123 - HA LEU 86 far 0 90 0 - 9.0-25.9 HB3 GLU 41 - HA LEU 86 far 0 97 0 - 9.1-18.3 HB3 ARG 124 - HA LEU 86 far 0 99 0 - 9.2-30.1 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 9.9-17.4 Violated in 3 structures by 0.02 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 2.5-4.1 3.6=100 ?HB3 LEU 73 - HA LEU 386 far 2 90 3 - 4.4-61.8 QD1 LEU 86 - HA LEU 386 far 0 100 0 - 8.2-35.7 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.10 A): 2 out of 26 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-4.1 827=100, 2.1/337=42, 3077/3.0=41, ~342=22...(17) QQG VAL 104 + HA ARG 103 OK 32 54 63 95 4.3-4.9 3578=34, 726/3.6=28, 5.7/3544=15, ~486=15...(27) QD1 LEU 122 - HA ARG 103 poor 17 49 60 58 2.4-9.7 4007/4.0=20, 3994/3.0=12, 4015/3.0=10, 3543/3.0=10...(13) QD2 LEU 122 - HA ARG 103 far 5 47 10 - 3.6-11.9 QG2 ILE 100 - HA ARG 103 far 3 64 5 - 3.9-7.4 QD1 ILE 100 - HA ARG 103 far 3 64 5 - 4.3-7.8 QG2 VAL 77 - HA LEU 386 far 2 100 3 - 3.8-35.4 ?HB3 LEU 73 - HA LEU 386 far 2 100 3 - 4.4-61.8 QG1 VAL 77 - HA LEU 386 far 2 95 3 - 3.1-35.3 QG1 VAL 88 - HA LEU 86 far 2 89 3 - 4.5-7.8 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 4.7-14.3 QG2 ILE 100 - HA ARG 403 far 0 64 0 - 4.9-45.1 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 5.0-10.3 QD2 LEU 122 - HA ARG 403 far 0 47 0 - 5.2-50.7 QG1 VAL 77 - HA LEU 86 far 0 95 0 - 5.5-15.0 QD1 LEU 122 - HA ARG 403 far 0 49 0 - 5.6-48.3 QQG VAL 104 - HA ARG 403 far 0 54 0 - 5.7-26.5 QD1 ILE 100 - HA ARG 403 far 0 64 0 - 5.9-47.8 QD2 LEU 86 - HA LEU 386 far 0 100 0 - 6.9-36.3 QD2 LEU 122 - HA LEU 86 far 0 78 0 - 7.3-21.5 QQG VAL 104 - HA LEU 86 far 0 87 0 - 7.3-16.0 QD2 LEU 118 - HA ARG 403 far 0 42 0 - 7.6-43.7 QQG VAL 104 - HA LEU 386 far 0 87 0 - 9.1-18.9 QD1 LEU 122 - HA LEU 86 far 0 81 0 - 9.2-19.1 QD2 LEU 118 - HA LEU 86 far 0 71 0 - 9.6-14.5 Violated in 15 structures by 0.32 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.0 2.9=100 HA GLU 76 - HB2 LEU 86 far 0 100 0 - 6.7-16.3 HA GLU 76 - HB2 LEU 386 far 0 100 0 - 8.2-59.7 HA2 GLY 39 - HB2 LEU 86 far 0 81 0 - 10.0-18.3 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 14 assignments used, quality = 0.99: * HG LEU 86 + HB2 LEU 86 OK 99 100 100 99 2.4-3.0 2.9=83, 2.1/3055=46, 3075/3.2=31, 337/2.9=27...(18) HG LEU 87 - HB2 LEU 86 far 10 100 10 - 2.9-7.5 HB3 ARG 74 - HB2 LEU 86 far 2 99 3 - 3.2-14.2 QB ARG 48 - HB2 LEU 386 far 2 76 3 - 3.1-47.3 HB3 ARG 74 - HB2 LEU 386 far 0 99 0 - 5.6-60.7 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 6.0-9.7 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 6.4-13.0 HG LEU 87 - HB2 LEU 386 far 0 100 0 - 6.4-62.2 HB3 GLU 41 - HB2 LEU 386 far 0 97 0 - 6.7-58.3 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 7.2-26.9 HG LEU 86 - HB2 LEU 386 far 0 100 0 - 7.4-64.2 HB3 GLU 41 - HB2 LEU 86 far 0 97 0 - 7.8-17.1 HG3 PRO 112 - HB2 LEU 386 far 0 90 0 - 8.8-62.0 HG LEU 84 - HB2 LEU 386 far 0 95 0 - 9.5-60.0 Violated in 14 structures by 0.14 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 1.9-2.8 3.1=100 ?HB3 LEU 73 - HB2 LEU 386 far 5 90 5 - 2.3-62.8 ?HB3 LEU 73 - HB2 LEU 86 far 2 90 3 - 5.2-9.1 QD1 LEU 86 - HB2 LEU 386 far 0 100 0 - 7.0-36.5 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 11 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.0-3.2 3.1=100 ?HB3 LEU 73 - HB2 LEU 386 far 5 100 5 - 2.3-62.8 QG2 VAL 77 - HB2 LEU 86 far 5 100 5 - 3.8-13.8 QG2 VAL 77 - HB2 LEU 386 far 2 100 3 - 4.3-35.2 ?HB3 LEU 73 - HB2 LEU 86 far 2 100 3 - 5.2-9.1 QG1 VAL 77 - HB2 LEU 386 far 2 95 3 - 3.7-36.1 QD2 LEU 86 - HB2 LEU 386 far 0 100 0 - 5.4-36.9 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 5.6-14.1 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 5.7-9.0 QD2 LEU 122 - HB2 LEU 86 far 0 78 0 - 9.3-23.2 QQG VAL 104 - HB2 LEU 86 far 0 87 0 - 9.5-17.8 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 7 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 95 100 95 100 5.5-6.6 3160/3.6=77, 6.0=57, ~1107=53, ~376=44...(15) HB2 LEU 87 - HA LEU 387 far 5 100 5 - 6.3-64.2 HG3 GLU 60 - HA LEU 387 far 0 65 0 - 8.9-67.0 QB GLN 107 - HA LEU 387 far 0 63 0 - 9.8-37.3 QB GLN 107 - HA LEU 87 far 0 63 0 - 9.9-22.8 QG GLU 125 - HA LEU 87 far 0 76 0 - 9.9-28.3 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 15 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.4-4.3 2.1/847=75, 2.1/348=59, 4.3=56, 3100/3.0=50...(16) HG LEU 86 + HA LEU 87 OK 45 100 48 94 3.1-6.6 3076/3.0=39, 3075/377=27, ~3052=27, 342/5.4=27...(15) HG2 GLN 91 - HA LEU 87 far 6 60 10 - 3.1-8.5 HG LEU 87 - HA LEU 387 far 3 100 3 - 4.7-61.9 HB3 ARG 74 - HA LEU 87 far 2 97 3 - 2.9-15.8 QB ARG 48 - HA LEU 387 far 2 68 3 - 4.4-49.0 QB ARG 48 - HA LEU 87 far 2 68 3 - 4.6-8.5 HB3 ARG 74 - HA LEU 387 far 0 97 0 - 6.7-60.2 HG LEU 84 - HA LEU 87 far 0 97 0 - 6.8-10.2 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 6.8-24.0 HB3 GLU 41 - HA LEU 87 far 0 95 0 - 7.3-15.1 HG2 GLN 91 - HA LEU 387 far 0 60 0 - 7.5-66.6 HG3 PRO 112 - HA LEU 387 far 0 95 0 - 8.7-59.2 HG2 ARG 123 - HA LEU 87 far 0 95 0 - 8.8-24.8 HG LEU 86 - HA LEU 387 far 0 100 0 - 9.9-62.3 Violated in 11 structures by 0.20 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 12 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 2.1-4.1 3.9=91, 2.1/847=84, 1104/3.0=64, 2.1/347=52...(18) QD2 LEU 89 - HA LEU 87 far 7 100 8 - 3.6-8.2 ?HB3 LEU 73 - HA LEU 87 far 2 95 3 - 5.1-9.9 QD1 LEU 87 - HA LEU 387 far 0 100 0 - 5.5-34.8 QD1 LEU 65 - HA LEU 87 far 0 93 0 - 5.6-7.4 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 6.1-8.2 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 7.0-11.8 QD1 LEU 65 - HA LEU 387 far 0 93 0 - 9.1-35.1 QD2 LEU 45 - HA LEU 387 far 0 97 0 - 9.3-39.0 QD2 LEU 89 - HA LEU 387 far 0 100 0 - 9.4-30.8 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 9.9-35.2 Violated in 7 structures by 0.07 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 1.9-4.1 3.9=100 QD2 LEU 87 - HA LEU 387 far 5 100 5 - 2.8-35.3 ?HB3 LEU 73 - HA LEU 87 far 2 100 3 - 5.1-9.9 HG LEU 65 - HA LEU 87 far 0 76 0 - 5.8-9.7 HG LEU 65 - HA LEU 387 far 0 76 0 - 8.5-64.5 QG2 VAL 119 - HA LEU 87 far 0 89 0 - 9.1-15.1 Violated in 2 structures by 0.01 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 1 out of 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 PRO 38 - HB2 LEU 87 far 2 68 3 - 5.3-19.3 HA LEU 87 - HB2 LEU 387 far 0 100 0 - 6.3-64.2 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 6.9-11.8 HA GLU 41 - HB2 LEU 387 far 0 60 0 - 9.3-60.6 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 2.3-3.0 3.0=100 HG LEU 86 + HB2 LEU 87 OK 46 100 48 98 2.8-7.3 2.1/3052=55, 3076/4.0=36, 3075/1092=32, ~3049=30...(17) HG LEU 84 - HB2 LEU 87 far 15 97 15 - 3.9-9.0 HG2 GLN 91 - HB2 LEU 87 far 8 60 13 - 3.7-9.8 HB3 ARG 74 - HB2 LEU 87 far 2 97 3 - 3.7-13.9 HG3 PRO 112 - HB2 LEU 87 far 2 95 3 - 4.9-25.4 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 5.6-9.9 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 6.4-50.0 HG LEU 87 - HB2 LEU 387 far 0 100 0 - 6.4-62.2 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 7.9-14.0 HG3 PRO 112 - HB2 LEU 387 far 0 95 0 - 8.5-59.9 HG LEU 86 - HB2 LEU 387 far 0 100 0 - 9.1-62.1 HB3 ARG 74 - HB2 LEU 387 far 0 97 0 - 9.3-57.4 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 84 - HB2 LEU 87 poor 19 100 23 86 4.1-7.1 4.0/3131=27, 2997/3130=20, 3023/1092=19, 2.3/3001=17...(14) ?HB3 LEU 73 - HB2 LEU 87 far 10 95 10 - 3.7-8.5 QD1 LEU 65 - HB2 LEU 87 far 7 93 8 - 4.6-7.6 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 5.4-8.9 QD1 LEU 87 - HB2 LEU 387 far 0 100 0 - 6.3-35.0 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 7.9-11.9 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 5 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.2 3.1=100 ?HB3 LEU 73 - HB2 LEU 87 far 15 100 15 - 3.7-8.5 HG LEU 65 - HB2 LEU 87 far 13 76 18 - 4.5-10.3 QD2 LEU 87 - HB2 LEU 387 far 5 100 5 - 3.9-34.7 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 97 100 98 99 3.7-5.6 3107/3.0=58, 4.0/376=47, ~1119=44, 6.1=32...(18) QB GLN 107 - HA VAL 88 far 0 73 0 - 9.8-23.6 Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.1-3.2 3.2=100 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 5.8-11.2 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 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 6.5-12.0 QG1 VAL 119 - HB2 PRO 126 far 0 77 0 - 6.7-16.5 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 13 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLU 85 + HA GLN 82 OK 50 80 85 74 1.9-6.3 ~1057=33, 5.0/385=29, 5.1/381=19, ~3042=12...(7) HB VAL 119 - HA LEU 89 far 2 100 3 - 4.5-11.8 HG3 GLU 76 - HA GLN 82 far 0 66 0 - 5.3-15.4 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 5.8-8.4 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 6.2-17.0 HG2 PRO 58 - HA LEU 389 far 0 100 0 - 6.3-65.5 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 6.5-9.9 HG3 GLU 114 - HA LEU 389 far 0 100 0 - 6.9-57.9 HG3 GLU 114 - HA GLN 82 far 0 82 0 - 7.0-25.3 HB2 GLN 64 - HA LEU 89 far 0 89 0 - 9.7-13.5 HB VAL 119 - HA LEU 389 far 0 100 0 - 9.9-64.9 HG2 PRO 58 - HA LEU 89 far 0 100 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 1 out of 20 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.5-3.8 3.7=100 HB2 ARG 78 - HA GLN 82 poor 14 43 33 - 3.8-10.0 QB LEU 84 - HA GLN 82 poor 11 54 20 - 4.2-6.8 QB LEU 84 - HA LEU 89 far 6 73 8 - 3.6-7.7 HG3 PRO 109 - HA LEU 89 far 4 89 5 - 4.1-19.7 HG3 PRO 109 - HA LEU 389 far 4 89 5 - 4.6-63.7 QD LYS 80 - HA GLN 82 far 2 77 3 - 5.3-8.9 HB3 ARG 108 - HA LEU 89 far 0 78 0 - 5.5-21.5 HG3 ARG 123 - HA LEU 89 far 0 81 0 - 5.9-19.6 HG LEU 89 - HA GLN 82 far 0 83 0 - 6.0-12.0 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 6.4-9.8 HB2 ARG 78 - HA GLN 382 far 0 43 0 - 6.8-65.0 QD LYS 80 - HA LEU 89 far 0 97 0 - 7.5-14.5 HG2 ARG 70 - HA GLN 82 far 0 74 0 - 8.6-12.5 HG2 ARG 70 - HA LEU 89 far 0 95 0 - 8.7-14.6 HG3 PRO 109 - HA GLN 82 far 0 67 0 - 9.0-28.7 HB2 LEU 45 - HA GLN 382 far 0 54 0 - 9.1-57.0 HB3 ARG 108 - HA LEU 389 far 0 78 0 - 9.3-60.5 Violated in 0 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.45 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 99 100 100 99 2.0-4.0 859=85, 2.1/856=79, 3196/3.0=42, ~3184=30...(8) QD2 LEU 93 + HA LEU 89 OK 25 87 55 53 1.9-6.4 3278=14, 6.9/3192=12, 7.1/3168=11, 3266/3.7=10...(9) QD1 LEU 89 - HA GLN 82 far 2 83 3 - 4.8-9.0 HG LEU 73 - HA GLN 82 far 0 54 0 - 6.9-10.5 QD1 LEU 45 - HA GLN 382 far 0 82 0 - 8.4-31.3 QD2 LEU 93 - HA GLN 82 far 0 66 0 - 9.8-14.8 Violated in 8 structures by 0.08 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 2 out of 13 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.8-3.5 856=100, 3184/2.9=58, 2.1/859=56, 3198/3.0=32...(12) QD1 LEU 65 + HA LEU 89 OK 33 90 53 70 3.2-6.1 2361/3177=24, 792=18, 1132/3.0=16, 2401/2935=13...(10) QD1 LEU 84 - HA GLN 82 far 10 82 13 - 2.7-6.5 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 5.0-9.7 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 5.6-10.2 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 5.8-8.5 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 6.2-9.9 QD2 LEU 45 - HA GLN 382 far 0 79 0 - 7.3-33.5 QD1 LEU 65 - HA GLN 82 far 0 69 0 - 8.9-12.6 QD1 LEU 87 - HA GLN 382 far 0 82 0 - 9.7-30.6 QD2 LEU 45 - HA LEU 389 far 0 99 0 - 9.8-34.9 Violated in 1 structures by 0.01 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 11 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 2.9=100 HA ALA 116 - HB2 LEU 89 far 2 97 3 - 5.6-16.5 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 6.3-17.5 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 6.5-9.9 HA ALA 115 - HB2 LEU 389 far 0 100 0 - 7.0-62.1 QA GLY 106 - HB2 LEU 89 far 0 90 0 - 7.1-17.4 QA GLY 106 - HB2 LEU 389 far 0 90 0 - 8.5-43.6 HA GLN 59 - HB2 LEU 89 far 0 83 0 - 8.7-13.8 HA GLN 59 - HB2 LEU 389 far 0 83 0 - 9.1-66.0 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 9.3-12.7 HA ALA 116 - HB2 LEU 389 far 0 97 0 - 9.8-62.8 Violated in 0 structures by 0.00 A. Peak 367 from c13no.peaks (2.27, 2.27, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 89 + HB2 LEU 89 OK 100 100 - 100 Peak 368 from c13no.peaks (1.73, 2.27, 42.58 ppm; 3.98 A): 1 out of 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 poor 18 73 25 - 1.7-8.4 HG3 PRO 109 - HB2 LEU 89 far 11 89 13 - 3.9-20.9 HG3 PRO 109 - HB2 LEU 389 far 4 89 5 - 3.7-62.8 HB3 ARG 108 - HB2 LEU 89 far 2 78 3 - 5.5-22.1 QD LYS 80 - HB2 LEU 89 far 0 97 0 - 6.1-14.4 HG3 ARG 123 - HB2 LEU 89 far 0 81 0 - 6.6-22.5 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 7.5-11.9 HB3 ARG 108 - HB2 LEU 389 far 0 78 0 - 8.4-59.5 HG2 ARG 70 - HB2 LEU 89 far 0 95 0 - 8.5-15.8 HB2 LEU 45 - HB2 LEU 389 far 0 73 0 - 9.2-57.6 HB2 ARG 78 - HB2 LEU 389 far 0 60 0 - 9.9-63.0 Violated in 0 structures by 0.00 A. Peak 369 from c13no.peaks (0.81, 2.27, 42.58 ppm; 3.75 A): 1 out of 6 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 poor 18 87 35 60 3.0-8.1 3294/1175=28, 3278/2.9=14, 3266/3.0=14, ~3270=10...(8) HG LEU 73 - HB2 LEU 89 far 0 73 0 - 9.2-13.3 QD1 LEU 45 - HB2 LEU 389 far 0 100 0 - 9.4-31.8 Violated in 0 structures by 0.00 A. Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 84 - HB2 LEU 89 far 7 100 8 - 3.0-9.9 QD1 LEU 87 - HB2 LEU 89 far 5 100 5 - 4.9-8.2 QD1 LEU 65 - HB2 LEU 89 far 5 90 5 - 5.1-7.4 QD2 LEU 45 - HB2 LEU 389 far 0 99 0 - 7.9-34.0 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 4 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.3-2.5 2.5=100 QB GLU 90 - HA GLU 390 far 3 100 3 - 4.9-46.5 HG3 GLN 59 - HA GLU 390 far 2 78 3 - 4.4-66.8 QG GLN 82 - HA GLU 90 far 0 68 0 - 9.9-14.7 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 9 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-2.9 3.4=100 QB GLU 85 - HA GLU 90 far 2 89 3 - 4.6-8.4 QB GLN 59 - HA GLU 390 far 1 57 3 - 4.2-48.6 QG GLU 90 - HA GLU 390 far 0 100 0 - 5.4-47.0 HB2 GLU 60 - HA GLU 390 far 0 93 0 - 6.4-69.9 QG GLU 53 - HA GLU 390 far 0 95 0 - 7.9-53.6 QB GLU 114 - HA GLU 90 far 0 68 0 - 8.6-13.4 QB GLU 114 - HA GLU 390 far 0 68 0 - 9.2-40.9 HB2 LEU 68 - HA GLU 390 far 0 76 0 - 9.4-60.7 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 6 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.3-2.5 2.5=100 HA GLU 90 - QB GLU 390 far 3 100 3 - 4.9-46.5 HA LEU 96 - QB GLU 390 far 0 60 0 - 8.0-48.7 HA ALA 42 - QB GLU 90 far 0 78 0 - 8.7-14.8 HA ALA 43 - QB GLU 90 far 0 97 0 - 9.2-13.9 HA ALA 43 - QB GLU 390 far 0 97 0 - 9.3-42.5 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 16 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 8 89 28 31 3.9-7.6 7.8/3204=14, 3033/7.8=12, ~409=8 QG GLU 90 - QB GLU 390 far 3 100 3 - 3.2-32.1 HB2 GLU 60 - QB GLU 390 far 2 93 3 - 4.6-49.2 QB GLN 59 - QB GLU 390 far 1 57 3 - 4.3-30.3 QG GLU 53 - QB GLU 390 far 0 95 0 - 6.5-34.8 HB2 LEU 68 - QB GLU 390 far 0 76 0 - 7.5-44.7 HG3 MET 83 - QB GLU 90 far 0 97 0 - 8.3-12.8 HG3 PRO 40 - QB GLU 390 far 0 60 0 - 8.6-37.7 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 8.8-12.5 QB GLN 71 - QB GLU 90 far 0 100 0 - 9.1-13.3 QB GLU 114 - QB GLU 90 far 0 68 0 - 9.4-13.1 QB GLN 71 - QB GLU 390 far 0 100 0 - 9.5-25.0 QB GLU 85 - QB GLU 390 far 0 89 0 - 9.7-27.5 QB GLU 114 - QB GLU 390 far 0 68 0 - 9.7-23.6 HG3 MET 83 - QB GLU 390 far 0 97 0 - 9.9-45.2 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 5 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 7 100 8 - 4.5-7.6 QB GLN 91 - HA GLN 391 far 0 100 0 - 5.9-50.8 HB3 LEU 87 - HA GLN 391 far 0 100 0 - 6.8-64.7 QG ARG 124 - HA GLN 91 far 0 100 0 - 9.4-23.6 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.5-3.8 4.0=100 HG LEU 87 - HA GLN 91 far 0 60 0 - 6.1-9.5 HG2 ARG 123 - HA GLN 91 far 0 90 0 - 8.1-21.8 HG2 GLN 91 - HA GLN 391 far 0 100 0 - 8.2-71.6 HG LEU 87 - HA GLN 391 far 0 60 0 - 8.3-63.1 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 8.4-19.3 QB ARG 66 - HA GLN 91 far 0 76 0 - 8.6-10.8 HB2 LEU 122 - HA GLN 91 far 0 97 0 - 9.7-18.6 Violated in 0 structures by 0.00 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 2 out of 14 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.2-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 76 76 100 100 3.6-4.3 5.2=86, ~413=41, ~420=40, ~1158=37...(15) QA GLY 127 - QB GLN 91 far 2 100 3 - 5.5-27.4 HA GLN 91 - QB GLN 391 far 3 100 3 - 5.9-50.8 HA PRO 112 - QB GLN 91 far 0 97 0 - 6.7-17.0 HA GLN 105 - QB GLN 391 far 0 100 0 - 7.0-44.8 HA PRO 112 - QB GLN 391 far 0 97 0 - 7.1-43.6 HA ARG 46 - QB GLN 91 far 0 97 0 - 7.5-9.3 HB3 SER 111 - QB GLN 91 far 0 73 0 - 7.5-19.0 QA GLY 106 - QB GLN 391 far 0 87 0 - 8.8-26.2 HA GLN 59 - QB GLN 91 far 0 93 0 - 9.1-11.6 HA PHE 92 - QB GLN 391 far 0 76 0 - 9.3-48.3 HA GLN 105 - QB GLN 91 far 0 100 0 - 9.3-18.5 HB3 SER 111 - QB GLN 391 far 0 73 0 - 9.9-41.2 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 10 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 HG LEU 87 - QB GLN 91 poor 17 60 28 - 3.3-6.9 QB ARG 66 - QB GLN 91 far 0 76 0 - 5.7-8.1 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 5.9-19.6 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.1-10.9 HG LEU 87 - QB GLN 391 far 0 60 0 - 7.2-44.6 HG3 PRO 112 - QB GLN 391 far 0 90 0 - 7.4-43.6 HG2 GLN 91 - QB GLN 391 far 0 100 0 - 8.5-51.7 HG2 ARG 123 - QB GLN 91 far 0 90 0 - 9.0-19.7 HB2 LEU 122 - QB GLN 91 far 0 97 0 - 9.9-17.4 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 3 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 5.6-12.4 HB2 CYS 49 - HA PHE 92 far 0 81 0 - 9.8-12.0 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 14 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 76 95 88 92 2.8-18.3 108/2.4=37, 3746/3238=35, 685/1.8=27, 111/4.4=19...(12) HA GLN 91 - HB2 PHE 92 poor 15 76 20 - 5.5-5.9 HA PRO 112 - HB2 PHE 392 far 9 95 10 - 3.5-66.2 HB3 SER 111 - HB2 PHE 92 far 7 100 8 - 3.1-20.9 HA GLN 105 - HB2 PHE 392 far 0 85 0 - 6.6-67.4 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 6.9-16.4 HB3 SER 111 - HB2 PHE 392 far 0 100 0 - 7.9-63.3 HA GLN 91 - HB2 PHE 392 far 0 76 0 - 8.1-65.6 QA GLY 121 - HB2 PHE 92 far 0 90 0 - 8.4-14.3 QA GLY 127 - HB2 PHE 92 far 0 71 0 - 9.0-25.6 HA ILE 100 - HB2 PHE 92 far 0 87 0 - 9.8-16.1 HD2 PRO 75 - HB2 PHE 92 far 0 99 0 - 9.9-19.2 HA ILE 100 - HB2 PHE 392 far 0 87 0 - 10.0-69.7 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100 Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A): 1 out of 14 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 101 - HA LEU 93 far 12 83 15 - 3.0-8.6 HG LEU 122 - HA LEU 93 far 2 100 3 - 2.5-13.1 HB3 GLN 101 - HA LEU 393 far 2 83 3 - 3.6-75.7 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 5.3-16.3 HB3 ARG 103 - HA LEU 393 far 0 93 0 - 5.8-70.5 HB3 PRO 112 - HA LEU 393 far 0 78 0 - 6.5-69.1 HG LEU 118 - HA LEU 93 far 0 100 0 - 6.5-10.5 HB2 LEU 93 - HA LEU 393 far 0 100 0 - 6.9-71.0 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 7.1-12.6 HB3 GLU 125 - HA LEU 93 far 0 100 0 - 7.2-20.8 HG LEU 118 - HA LEU 393 far 0 100 0 - 7.9-66.7 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 8.9-10.5 HG LEU 122 - HA LEU 393 far 0 100 0 - 9.9-73.0 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 12 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.6-3.7 874=92, 2.1/881=82, 2.1/877=67, 3285/3.0=60...(18) HB2 PRO 109 - HA LEU 93 far 2 99 3 - 4.4-14.3 HB3 PRO 98 - HA LEU 393 far 2 99 3 - 3.3-79.4 HB2 ARG 103 - HA LEU 393 far 0 100 0 - 5.3-69.1 QB ARG 123 - HA LEU 93 far 0 76 0 - 6.4-15.5 QB GLU 54 - HA LEU 393 far 0 81 0 - 6.8-58.5 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 7.2-12.7 HB3 PRO 126 - HA LEU 93 far 0 92 0 - 7.3-25.4 HB2 PRO 109 - HA LEU 393 far 0 99 0 - 8.3-65.4 HG LEU 93 - HA LEU 393 far 0 100 0 - 8.9-71.0 QB GLU 54 - HA LEU 93 far 0 81 0 - 9.1-11.8 HB3 PRO 98 - HA LEU 93 far 0 99 0 - 9.3-12.3 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 9 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 2.2-3.9 3.9=100 HB3 LEU 96 + HA LEU 93 OK 89 92 98 99 2.0-5.3 3.2/3332=67, 3.0/3330=53, 3.2/3260=44, 5.9/3274=26...(15) QD1 LEU 118 - HA LEU 93 far 5 100 5 - 4.8-10.2 QG1 VAL 88 - HA LEU 93 far 2 63 3 - 5.5-7.8 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 5.6-9.1 QD2 LEU 118 - HA LEU 393 far 0 83 0 - 6.0-37.7 QD1 LEU 118 - HA LEU 393 far 0 100 0 - 6.2-40.1 QD1 LEU 93 - HA LEU 393 far 0 100 0 - 7.5-42.1 HB3 LEU 96 - HA LEU 393 far 0 92 0 - 7.7-74.7 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 4 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.7-2.4 881=100, 2.1/389=51, 2.1/877=49, 3318/3332=48...(22) QD1 LEU 89 - HA LEU 93 far 2 87 3 - 4.7-8.4 QD2 LEU 93 - HA LEU 393 far 0 100 0 - 8.0-42.3 QD1 LEU 89 - HA LEU 393 far 0 87 0 - 9.7-39.2 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 2.4-3.0 2.9=100 HA3 GLY 94 + HB2 LEU 93 OK 92 100 93 99 4.5-5.6 3.0/1176=60, ~1178=40, ~3283=37, 3305/4.0=36...(18) HA3 GLY 94 - HB2 LEU 393 far 5 100 5 - 4.1-69.5 HA LEU 93 - HB2 LEU 393 far 0 100 0 - 6.9-71.0 HD3 PRO 126 - HB2 LEU 93 far 0 83 0 - 8.0-25.0 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 8.1-10.7 HA LEU 84 - HB2 LEU 93 far 0 97 0 - 8.7-14.9 Violated in 0 structures by 0.00 A. Peak 393 from c13no.peaks (1.93, 1.93, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 93 + HB2 LEU 93 OK 100 100 - 100 Peak 394 from c13no.peaks (2.00, 1.93, 41.68 ppm; 3.49 A): 1 out of 15 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 123 - HB2 LEU 93 far 4 76 5 - 4.3-17.9 HB3 PRO 98 - HB2 LEU 393 far 0 99 0 - 5.2-77.1 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 5.6-14.0 HB3 PRO 126 - HB2 LEU 93 far 0 92 0 - 5.7-27.5 HB2 ARG 103 - HB2 LEU 393 far 0 100 0 - 7.0-67.5 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 7.5-13.2 QB GLU 54 - HB2 LEU 393 far 0 81 0 - 7.8-58.2 HB2 PRO 109 - HB2 LEU 393 far 0 99 0 - 7.9-63.2 HB2 GLU 81 - HB2 LEU 93 far 0 89 0 - 8.6-19.4 HG LEU 93 - HB2 LEU 393 far 0 100 0 - 9.3-68.7 HB3 GLU 60 - HB2 LEU 393 far 0 99 0 - 9.3-73.8 HB2 GLU 113 - HB2 LEU 93 far 0 83 0 - 9.5-16.8 QB GLN 82 - HB2 LEU 93 far 0 100 0 - 9.9-17.2 HB3 PRO 98 - HB2 LEU 93 far 0 99 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 LEU 96 - HB2 LEU 93 far 9 92 10 - 4.1-7.6 QG1 VAL 88 - HB2 LEU 93 far 2 63 3 - 4.9-8.8 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 5.2-10.0 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 5.3-9.5 HB3 LEU 96 - HB2 LEU 393 far 0 92 0 - 6.2-72.5 QD1 LEU 118 - HB2 LEU 393 far 0 100 0 - 7.0-38.3 QD2 LEU 118 - HB2 LEU 393 far 0 83 0 - 7.6-35.8 QD1 LEU 93 - HB2 LEU 393 far 0 100 0 - 8.1-40.3 Violated in 0 structures by 0.00 A. Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 89 - HB2 LEU 93 poor 10 87 25 45 3.2-7.7 6.1/3277=11, ~3270=9, 3195/4.0=9, ~3266=8...(8) QD2 LEU 93 - HB2 LEU 393 far 0 100 0 - 7.1-40.4 QD1 LEU 89 - HB2 LEU 393 far 0 87 0 - 9.6-39.1 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: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - HA ALA 95 far 0 99 0 - 5.8-11.1 QB ALA 95 - HA ALA 395 far 0 100 0 - 7.8-47.0 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 4 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 395 far 0 100 0 - 7.3-38.9 HA ALA 95 - QB ALA 395 far 0 100 0 - 7.8-47.0 HA LEU 87 - QB ALA 95 far 0 100 0 - 7.8-9.6 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 9 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 54 71 83 93 1.9-5.6 1.8/4094=30, 4095=30, 3.4/476=26, 3.4/478=25...(12) QG GLN 105 - HA PRO 398 far 5 100 5 - 2.7-59.2 HB2 PRO 58 - HA PRO 398 far 2 99 3 - 4.4-76.1 QG GLN 105 - HA PRO 98 far 0 100 0 - 5.2-10.4 HG2 GLN 101 - HA PRO 398 far 0 71 0 - 5.5-80.8 HB2 PRO 98 - HA PRO 398 far 0 100 0 - 8.0-85.2 HB2 PRO 58 - HA PRO 98 far 0 99 0 - 9.8-15.2 HG2 GLU 114 - HA PRO 98 far 0 98 0 - 9.9-20.8 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 14 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 6.3-75.3 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 6.5-24.4 HG LEU 93 - HA PRO 398 far 0 99 0 - 6.5-77.4 QB GLU 54 - HA PRO 98 far 0 60 0 - 6.6-12.7 HB VAL 104 - HA PRO 398 far 0 76 0 - 7.0-75.2 HG LEU 93 - HA PRO 98 far 0 99 0 - 7.1-12.3 QB ARG 123 - HA PRO 98 far 0 92 0 - 7.6-13.6 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.7-10.0 HB VAL 104 - HA PRO 98 far 0 76 0 - 8.2-11.6 HB2 PRO 109 - HA PRO 98 far 0 100 0 - 8.5-18.8 HB3 PRO 98 - HA PRO 398 far 0 100 0 - 8.6-85.5 HB2 PRO 109 - HA PRO 398 far 0 100 0 - 9.6-71.8 QB GLU 54 - HA PRO 398 far 0 60 0 - 9.7-63.5 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 HA ALA 116 - HA PRO 98 far 2 65 3 - 4.3-14.6 HD2 PRO 98 - HA PRO 398 far 0 100 0 - 6.0-84.2 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 9 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 10 97 10 - 3.9-5.7 HA ALA 102 - HB2 PRO 398 far 2 60 3 - 3.4-80.6 HA GLU 99 - HB2 PRO 398 far 0 97 0 - 5.0-82.3 HA ARG 103 - HB2 PRO 398 far 0 81 0 - 6.9-76.5 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 6.9-9.5 HA PHE 50 - HB2 PRO 398 far 0 83 0 - 7.9-75.3 HA PRO 98 - HB2 PRO 398 far 0 100 0 - 8.0-85.2 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 9.2-12.2 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 13 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 7.2-13.9 HG LEU 93 - HB2 PRO 398 far 0 99 0 - 7.4-78.3 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 8.0-14.3 HB VAL 104 - HB2 PRO 398 far 0 76 0 - 8.1-76.0 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 8.2-24.2 HB2 ARG 103 - HB2 PRO 398 far 0 99 0 - 8.6-76.1 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.9-12.0 QB GLU 54 - HB2 PRO 398 far 0 60 0 - 9.0-64.4 HB2 GLU 53 - HB2 PRO 398 far 0 92 0 - 9.1-85.6 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 9.1-14.4 HB3 PRO 98 - HB2 PRO 398 far 0 100 0 - 9.1-86.3 HB2 PRO 109 - HB2 PRO 98 far 0 100 0 - 9.3-21.0 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 4 assignments used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HA ALA 116 - HB2 PRO 98 far 0 65 0 - 5.4-16.5 HD2 PRO 98 - HB2 PRO 398 far 0 100 0 - 7.7-86.3 HA LEU 65 - HB2 PRO 398 far 0 83 0 - 8.7-71.9 Violated in 5 structures by 0.01 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 2 out of 17 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 59 97 90 67 3.8-5.6 5.4=26, 3.6/3442=17, ~3444=15, ~3445=14...(7) HA ALA 102 - HB3 PRO 398 far 3 60 5 - 3.0-82.1 HA ALA 102 - HB VAL 104 far 0 37 0 - 5.3-7.9 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.5-6.6 HD2 PRO 112 - HB VAL 104 far 0 39 0 - 5.6-13.4 HA ARG 103 - HB3 PRO 398 far 0 81 0 - 6.3-78.0 HA GLU 99 - HB3 PRO 398 far 0 97 0 - 6.6-83.9 HA ALA 102 - HB VAL 404 far 0 37 0 - 6.6-74.4 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 6.8-8.9 HA PRO 98 - HB VAL 404 far 0 74 0 - 7.0-75.2 HA PRO 98 - HB VAL 104 far 0 74 0 - 8.2-11.6 HA PHE 50 - HB3 PRO 398 far 0 83 0 - 8.4-74.3 HA PRO 98 - HB3 PRO 398 far 0 100 0 - 8.6-85.5 HA GLU 99 - HB VAL 104 far 0 69 0 - 8.7-11.8 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 9.1-11.4 HA ARG 103 - HB VAL 404 far 0 53 0 - 9.5-70.9 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 17 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HB3 PRO 398 far 5 100 5 - 2.1-61.3 QG GLN 105 - HB VAL 104 far 2 74 3 - 3.6-7.0 HG2 GLN 101 - HB3 PRO 98 far 2 71 3 - 4.1-8.3 HG2 GLN 101 - HB VAL 404 far 0 45 0 - 4.5-72.6 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 4.7-11.7 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 4.8-9.0 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 6.4-14.8 HB2 PRO 58 - HB3 PRO 398 far 0 99 0 - 6.6-78.7 QG GLN 105 - HB VAL 404 far 0 74 0 - 6.8-52.1 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 7.0-10.8 HG2 GLN 101 - HB3 PRO 398 far 0 71 0 - 7.2-83.1 HB2 PRO 98 - HB VAL 404 far 0 74 0 - 8.1-76.0 HB2 PRO 98 - HB3 PRO 398 far 0 100 0 - 9.1-86.3 HB2 PRO 58 - HB VAL 404 far 0 72 0 - 9.3-69.7 HG2 GLU 85 - HB VAL 104 far 0 70 0 - 9.8-21.0 HG2 GLU 114 - HB VAL 404 far 0 70 0 - 10.0-65.1 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 7 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 HA ALA 116 - HB VAL 104 far 2 41 5 - 5.1-8.9 HA ALA 116 - HB3 PRO 98 far 0 65 0 - 6.5-16.5 HA ALA 116 - HB VAL 404 far 0 41 0 - 6.7-69.7 HD2 PRO 98 - HB VAL 404 far 0 74 0 - 7.1-75.0 HD2 PRO 98 - HB3 PRO 398 far 0 100 0 - 7.4-85.3 HA LEU 65 - HB3 PRO 398 far 0 83 0 - 9.4-71.0 Violated in 18 structures by 0.11 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 18 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.1-2.3 2.5=100 HG3 GLN 101 - HA GLU 99 far 2 99 3 - 4.2-8.2 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.0-7.7 QB GLU 54 - HA GLU 99 far 0 63 0 - 5.0-12.3 QB GLU 54 - HA PHE 350 far 0 47 0 - 5.1-51.4 HG3 GLN 101 - HA GLU 399 far 0 99 0 - 5.2-78.5 HG LEU 68 - HA PHE 50 far 0 84 0 - 6.3-9.0 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.4-7.2 QB GLU 99 - HA GLU 399 far 0 100 0 - 6.5-65.4 HB3 PRO 97 - HA GLU 399 far 0 97 0 - 6.9-81.4 HB2 GLU 125 - HA GLU 99 far 0 95 0 - 7.8-22.4 HB2 GLN 101 - HA GLU 399 far 0 97 0 - 8.0-77.3 HB3 PRO 58 - HA GLU 399 far 0 60 0 - 8.3-78.8 QG PRO 126 - HA GLU 99 far 0 78 0 - 8.6-17.6 QB GLU 54 - HA GLU 399 far 0 63 0 - 9.1-64.4 HB2 GLN 101 - HA PHE 350 far 0 79 0 - 9.5-70.7 HG3 GLN 101 - HA PHE 350 far 0 83 0 - 9.5-70.2 HB3 PRO 58 - HA GLU 99 far 0 60 0 - 10.0-15.8 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 6 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.4-3.4 3.4=100 QG GLU 99 - HA GLU 399 far 0 100 0 - 5.8-63.5 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 8.1-20.0 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 8.2-11.8 HB VAL 88 - HA PHE 50 far 0 74 0 - 9.7-13.2 HB2 LEU 87 - HA PHE 50 far 0 79 0 - 9.9-14.7 Violated in 5 structures by 0.01 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.3 2.5=100 HD2 PRO 112 - HB2 GLU 113 poor 11 45 25 - 4.2-5.8 HA PRO 98 - QB GLU 399 far 2 97 3 - 2.7-62.4 HA PRO 98 - QB GLU 99 far 0 97 0 - 4.7-5.6 HA ALA 102 - QB GLU 99 far 0 85 0 - 5.9-8.2 HA GLU 99 - QB GLU 399 far 0 100 0 - 6.5-65.4 HA ALA 102 - QB GLU 399 far 0 85 0 - 6.9-62.2 HA ARG 74 - HB2 GLU 113 far 0 43 0 - 7.7-33.2 Violated in 0 structures by 0.00 A. Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLU 99 + QB GLU 99 OK 100 100 - 100 HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100 Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A): 1 out of 6 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 QG GLU 99 - QB GLU 399 far 0 100 0 - 5.8-46.4 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 6.3-17.2 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 6.9-23.9 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 6.9-59.2 HB2 LEU 87 - HB2 GLU 113 far 0 53 0 - 9.1-21.8 Violated in 0 structures by 0.00 A. Peak 420 from c13no.peaks (4.01, 4.01, 63.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HA ILE 100 OK 100 100 - 100 Peak 421 from c13no.peaks (1.81, 4.01, 63.38 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 103 + HA ILE 100 OK 69 87 80 99 1.8-7.1 3548=74, 1.8/3549=57, 3.0/3455=54, 2.5/3551=31...(21) HG2 ARG 123 - HA ILE 100 poor 10 99 25 41 4.1-12.9 631/2732=14, 7.3/4005=9, 3548=8, 1.8/3549=7...(8) HB ILE 100 - HA ILE 400 far 3 100 3 - 5.1-77.2 HG2 ARG 103 - HA ILE 400 far 2 87 3 - 5.0-75.4 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 8.4-16.3 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 2 out of 10 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.1-2.7 3.2=90, 3.0/2732=41, 3.2/424=37, 3.2/3482=32...(33) QD1 ILE 100 + HA ILE 100 OK 82 83 100 99 1.7-3.5 2732=57, 2.1/424=48, 3.0/1617=45, 2.1/3482=40...(27) QQG VAL 104 - HA ILE 100 poor 17 63 33 82 3.2-6.7 2.9/737=36, 4.8/3455=21, 5.7/3548=14, 5.7/3549=13...(17) QG2 ILE 100 - HA ILE 400 far 5 100 5 - 4.1-47.3 HB3 LEU 96 - HA ILE 400 far 4 83 5 - 3.5-74.8 QD1 ILE 100 - HA ILE 400 far 0 83 0 - 4.6-50.0 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.2-8.0 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 5.6-9.6 QQG VAL 104 - HA ILE 400 far 0 63 0 - 6.1-28.6 QD2 LEU 118 - HA ILE 400 far 0 92 0 - 8.5-43.6 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 2.2-3.8 3.9=100 HB3 LEU 122 + HA ILE 100 OK 41 99 70 59 2.7-10.2 3.1/4005=38, ~3994=11, 3.1/425=10, 3999/3548=10...(8) HG12 ILE 100 - HA ILE 400 far 3 100 3 - 4.6-79.0 HB3 LEU 122 - HA ILE 400 far 2 99 3 - 4.5-77.6 Violated in 0 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 1 out of 2 assignments 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, 233/3.0=61...(22) HG13 ILE 100 - HA ILE 400 far 3 100 3 - 3.9-78.3 Violated in 7 structures by 0.13 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 5 out of 10 assignments used, quality = 1.00: * QD1 ILE 100 + HA ILE 100 OK 100 100 100 100 1.7-3.5 2732=68, 2.1/424=48, 3.0/1617=45, 2.1/3482=40...(26) QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.1-2.7 3.2=90, 3.0/2732=41, 3.2/424=37, 3.2/3482=32...(34) QD1 LEU 122 + HA ILE 100 OK 58 97 85 71 1.7-8.7 4005=32, 3994/3.0=12, 4007/3551=12, 3.1/423=10...(14) QD2 LEU 122 + HA ILE 100 OK 41 96 73 60 2.3-10.5 2.1/4005=29, 4008/3551=15, 3.1/423=10, ~3994=8...(11) QQG VAL 104 + HA ILE 100 OK 27 99 33 84 3.2-6.7 2.9/737=36, 4.8/3455=21, 5.7/3548=14, 5.7/3549=13...(16) QG2 ILE 100 - HA ILE 400 far 4 83 5 - 4.1-47.3 QD1 LEU 122 - HA ILE 400 far 2 97 3 - 1.9-47.5 QD2 LEU 122 - HA ILE 400 far 2 96 3 - 4.3-49.7 QD1 ILE 100 - HA ILE 400 far 0 100 0 - 4.6-50.0 QQG VAL 104 - HA ILE 400 far 0 99 0 - 6.1-28.6 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 5 assignments used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-3.0 3.0=100 HA ILE 100 - HB ILE 400 far 3 100 3 - 5.1-77.2 HA PHE 92 - HB ILE 100 far 0 87 0 - 7.8-13.7 HB3 SER 111 - HB ILE 100 far 0 89 0 - 8.6-15.9 HA PHE 92 - HB ILE 400 far 0 87 0 - 8.9-71.6 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 11 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 2.2-3.2 3.2=78, 2732/3.0=32, 3472/3464=19, ~424=17...(24) HB3 LEU 96 + HB ILE 100 OK 51 83 68 92 2.8-6.6 3.2/3463=25, 3.2/3464=24, 4.8/3378=18, ~1609=17...(24) QQG VAL 104 - HB ILE 100 poor 19 63 30 - 2.9-7.2 HB3 LEU 96 - HB ILE 400 far 6 83 8 - 1.6-76.8 QG2 ILE 100 - HB ILE 400 far 5 100 5 - 2.9-47.5 QD1 ILE 100 - HB ILE 400 far 2 83 3 - 2.8-49.0 QQG VAL 104 - HB ILE 400 far 0 63 0 - 4.6-30.1 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 5.5-9.6 QD2 LEU 118 - HB ILE 400 far 0 92 0 - 7.8-41.8 QG1 VAL 88 - HB ILE 100 far 0 99 0 - 9.0-15.1 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-3.0 2.9=100 HG12 ILE 100 - HB ILE 400 far 3 100 3 - 2.1-76.8 HB3 LEU 122 - HB ILE 100 far 2 99 3 - 3.7-9.8 HB3 LEU 122 - HB ILE 400 far 0 99 0 - 6.5-75.4 Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.4-3.0 2.9=100 HG13 ILE 100 - HB ILE 400 far 3 100 3 - 2.4-77.9 Violated in 0 structures by 0.00 A. Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A): 4 out of 11 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.2-3.2 3.2=78, 2732/3.0=38, 3472/3464=23, 2728/3378=20...(23) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HB ILE 100 OK 32 97 70 48 1.8-7.5 4005/3.0=21, 4013/2.9=12, 3994/4.0=9, 2720/2.9=6...(8) QQG VAL 104 + HB ILE 100 OK 21 99 30 71 2.9-7.2 3591/3463=25, 3592/3464=19, ~1676=13, ~737=12...(13) QD2 LEU 122 - HB ILE 100 poor 19 96 20 - 3.1-9.5 QG2 ILE 100 - HB ILE 400 far 4 83 5 - 2.9-47.5 QD1 ILE 100 - HB ILE 400 far 3 100 3 - 2.8-49.0 QD1 LEU 122 - HB ILE 400 far 2 97 3 - 3.9-45.7 QQG VAL 104 - HB ILE 400 far 0 99 0 - 4.6-30.1 QD2 LEU 122 - HB ILE 400 far 0 96 0 - 6.5-47.9 QG1 VAL 88 - HB ILE 100 far 0 65 0 - 9.0-15.1 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 12 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.2-3.8 4089=62, 1.8/434=58, 4105/2.9=37, ~437=28...(34) HG3 GLN 101 - HA GLN 401 far 2 100 3 - 4.3-76.4 QB GLU 99 - HA GLN 401 far 0 97 0 - 5.4-59.5 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 6.0-8.1 HB2 GLN 101 - HA GLN 401 far 0 100 0 - 6.4-75.1 QB GLU 99 - HA GLN 101 far 0 97 0 - 6.8-7.7 HB3 PRO 58 - HA GLN 401 far 0 87 0 - 7.0-71.6 QG PRO 126 - HA GLN 101 far 0 97 0 - 7.0-19.4 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 7.0-10.7 HB3 PRO 97 - HA GLN 401 far 0 78 0 - 8.7-79.2 HB2 GLU 125 - HA GLN 101 far 0 100 0 - 9.6-18.7 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 7 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.2-3.8 3.9=76, 1.8/4089=68, 437/3.0=68, 4109/2.9=50...(35) HG2 GLN 101 - HA GLN 401 far 5 98 5 - 4.3-77.0 QG GLU 99 - HA GLN 401 far 2 65 3 - 4.2-57.7 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 5.9-12.1 QG GLU 99 - HA GLN 101 far 0 65 0 - 6.1-7.5 HB2 PRO 58 - HA GLN 401 far 0 63 0 - 7.7-71.5 HG2 GLU 114 - HA GLN 101 far 0 71 0 - 9.9-15.7 Violated in 5 structures by 0.02 A. Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 101 - HB2 GLN 401 far 0 100 0 - 6.4-75.1 HA GLN 101 - HB2 GLU 125 far 0 84 0 - 9.6-18.7 Violated in 0 structures by 0.00 A. Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100 HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100 Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 2.86 A): 1 out of 10 assignments used, quality = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 100 2.2-2.9 2.9=98, 434/3.0=34, 4109/4.1=23, 1194/4.6=21...(24) HG2 GLN 101 - HB2 GLN 401 far 2 98 3 - 4.3-76.4 QG GLU 99 - HB2 GLN 401 far 0 65 0 - 4.5-57.2 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 4.9-8.2 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 5.9-72.5 QG GLU 99 - HB2 GLU 125 far 0 49 0 - 6.7-18.9 HG2 GLU 114 - HB2 GLN 101 far 0 71 0 - 8.0-18.6 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 8.3-14.6 HB2 PRO 58 - HB2 GLU 125 far 0 46 0 - 9.0-21.4 HG2 GLN 101 - HB2 GLU 125 far 0 80 0 - 9.2-20.4 Violated in 1 structures by 0.00 A. Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 102 + HA ALA 102 OK 100 100 - 100 Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 102 - HA ALA 402 far 0 100 0 - 4.4-49.5 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 6.2-11.8 HB3 LEU 118 - HA ALA 402 far 0 83 0 - 8.4-72.7 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 2 out of 8 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 22 85 70 38 1.7-4.8 2033/2.9=19, 5.3/3448=9, 2032/5.8=7, 3.6/1794=6 HA PRO 98 - QB ALA 102 far 8 60 13 - 3.5-5.8 HA PRO 98 - QB ALA 402 far 3 60 5 - 3.5-50.2 HA ALA 102 - QB ALA 402 far 0 100 0 - 4.4-49.5 HA GLU 99 - QB ALA 402 far 0 85 0 - 4.9-52.5 HA PHE 50 - QB ALA 42 far 0 63 0 - 9.1-12.6 HA ARG 74 - QB ALA 42 far 0 67 0 - 9.9-15.2 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 27 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 QG PRO 75 - HA LEU 86 far 2 65 3 - 3.7-13.5 QG PRO 75 - HA LEU 386 far 2 65 3 - 3.9-45.2 HB2 GLU 81 - HA LEU 86 far 1 54 3 - 4.3-11.5 QB GLU 76 - HA LEU 386 far 0 68 0 - 5.4-44.5 QB GLN 82 - HA LEU 86 far 0 69 0 - 5.5-9.0 QB GLU 76 - HA LEU 86 far 0 68 0 - 6.1-15.9 HB3 PRO 98 - HA ARG 403 far 0 99 0 - 6.3-78.0 HG LEU 93 - HA ARG 103 far 0 100 0 - 6.7-15.0 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 6.7-13.3 HB3 PRO 126 - HA ARG 403 far 0 93 0 - 6.7-80.7 QB ARG 123 - HA LEU 86 far 0 47 0 - 6.9-24.3 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 6.9-18.9 HG LEU 93 - HA ARG 403 far 0 100 0 - 7.1-69.8 QB ARG 123 - HA ARG 403 far 0 78 0 - 7.4-62.9 QB ARG 123 - HA ARG 103 far 0 78 0 - 7.8-14.0 QB GLU 54 - HA ARG 103 far 0 78 0 - 7.8-16.9 HB2 ARG 103 - HA ARG 403 far 0 100 0 - 7.8-75.2 QB GLN 82 - HA LEU 386 far 0 69 0 - 8.3-44.1 HG LEU 93 - HA LEU 86 far 0 69 0 - 8.4-12.1 HB3 GLU 60 - HA LEU 386 far 0 65 0 - 8.5-66.5 QB ARG 70 - HA LEU 86 far 0 55 0 - 8.5-13.2 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 9.0-22.5 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 9.1-11.4 HB2 PRO 109 - HA LEU 86 far 0 68 0 - 9.5-20.9 QB ARG 70 - HA LEU 386 far 0 55 0 - 9.9-43.2 HB2 PRO 109 - HA LEU 386 far 0 68 0 - 9.9-55.4 Violated in 8 structures by 0.01 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 23 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-2.9 3.0=100 HG LEU 118 - HA ARG 103 far 2 85 3 - 4.4-11.5 HG LEU 122 - HA ARG 103 far 0 85 0 - 4.9-13.6 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 5.7-11.4 HB3 PRO 109 - HA ARG 103 far 0 60 0 - 6.4-14.4 HB2 ARG 74 - HA LEU 86 far 0 67 0 - 6.5-15.6 HG LEU 122 - HA ARG 403 far 0 85 0 - 7.1-79.7 HB2 ARG 74 - HA LEU 386 far 0 67 0 - 7.2-59.3 HB3 PRO 112 - HA LEU 386 far 0 67 0 - 7.3-63.3 HG LEU 118 - HA ARG 403 far 0 85 0 - 7.4-73.4 HB2 ARG 124 - HA ARG 403 far 0 87 0 - 7.4-83.0 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 7.5-24.4 HB2 LEU 93 - HA ARG 403 far 0 92 0 - 7.8-67.6 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 7.9-12.9 HB2 LEU 93 - HA ARG 103 far 0 92 0 - 7.9-15.6 HB2 ARG 124 - HA LEU 86 far 0 54 0 - 8.2-30.5 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 8.2-19.0 HB3 ARG 103 - HA ARG 403 far 0 100 0 - 8.6-76.8 QB ARG 46 - HA LEU 386 far 0 65 0 - 8.7-44.1 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 8.9-17.1 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 9.7-19.3 HB3 GLU 125 - HA ARG 403 far 0 83 0 - 9.7-80.6 QB ALA 61 - HA ARG 403 far 0 78 0 - 9.8-41.3 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 18 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.8-4.0 4.0=92, 2.5/3544=70, 3560/3.0=54, 2.5/3545=44...(16) HA LEU 73 - HA LEU 386 far 3 65 5 - 4.8-59.7 QD ARG 124 - HA ARG 403 far 2 76 3 - 5.0-61.0 HD2 ARG 108 - HA ARG 103 far 2 65 3 - 4.6-13.7 HD2 ARG 108 - HA LEU 86 far 1 38 3 - 3.0-24.1 QD ARG 103 - HA ARG 403 far 0 100 0 - 5.7-55.3 HA LEU 73 - HA LEU 86 far 0 65 0 - 6.1-11.2 QD ARG 124 - HA LEU 86 far 0 45 0 - 7.5-28.3 HD2 ARG 108 - HA ARG 403 far 0 65 0 - 7.6-69.6 HD3 PRO 97 - HA ARG 403 far 0 99 0 - 8.4-73.6 HB2 PHE 47 - HA LEU 86 far 0 34 0 - 8.5-13.1 HB2 PHE 47 - HA LEU 386 far 0 34 0 - 8.6-62.4 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 8.8-12.1 HD2 ARG 70 - HA LEU 86 far 0 57 0 - 8.8-14.9 QD ARG 124 - HA ARG 103 far 0 76 0 - 9.2-15.4 QD ARG 46 - HA LEU 386 far 0 64 0 - 9.4-44.0 HD2 ARG 108 - HA LEU 386 far 0 38 0 - 9.7-56.7 HB2 PHE 50 - HA LEU 386 far 0 58 0 - 9.8-66.1 Violated in 1 structures by 0.00 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 2 97 3 - 4.7-8.5 HA PRO 98 - HB2 ARG 403 far 0 81 0 - 6.3-75.3 HA LEU 118 - HB2 ARG 403 far 0 97 0 - 7.1-71.9 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.7-10.0 HA ARG 103 - HB2 ARG 403 far 0 100 0 - 7.8-75.2 HA3 GLY 57 - HB2 ARG 103 far 0 68 0 - 8.6-17.6 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100 Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 2.59 A): 1 out of 8 assignments used, quality = 0.88: * HG2 ARG 103 + HB2 ARG 103 OK 88 100 100 88 2.2-2.6 3.0=66, 3545/3.0=17, 4.8/3568=14, ~3544=14...(13) HB ILE 100 - HB2 ARG 103 far 13 87 15 - 2.8-6.6 HB2 LEU 122 - HB2 ARG 103 poor 8 92 23 41 3.3-9.9 568/1.8=11, 3.1/3543=7, ~4007=6, ~4000=5...(13) HB2 LEU 122 - HB2 ARG 403 far 2 92 3 - 3.2-75.8 HG2 ARG 103 - HB2 ARG 403 far 0 100 0 - 5.4-74.1 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 6.0-14.6 HG2 ARG 123 - HB2 ARG 403 far 0 97 0 - 6.7-79.5 HB ILE 100 - HB2 ARG 403 far 0 87 0 - 6.7-74.1 Violated in 2 structures by 0.02 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 8 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.0-3.4 3.3=100 QD ARG 103 - HB2 ARG 403 far 5 100 5 - 3.7-54.0 HD2 ARG 108 - HB2 ARG 103 far 5 65 8 - 3.5-13.3 QD ARG 124 - HB2 ARG 403 far 2 76 3 - 5.1-59.3 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 6.2-10.3 HD3 PRO 97 - HB2 ARG 403 far 0 99 0 - 7.1-73.2 HD2 ARG 108 - HB2 ARG 403 far 0 65 0 - 8.4-69.3 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 2 out of 12 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 109 + HA VAL 104 OK 35 71 63 78 3.7-8.9 ~3699=24, 4077=20, 3689/3938=18, ~3597=13...(12) QB ARG 123 - HA VAL 404 far 0 99 0 - 5.7-59.3 HB2 PRO 109 - HA VAL 404 far 0 71 0 - 6.9-68.2 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 7.0-8.4 HB3 PRO 98 - HA VAL 404 far 0 76 0 - 7.0-76.5 QB ARG 123 - HA VAL 104 far 0 99 0 - 7.6-13.6 HB3 PRO 126 - HA VAL 404 far 0 90 0 - 7.9-76.4 HB3 GLN 101 - HA VAL 404 far 0 92 0 - 8.3-70.3 QG PRO 75 - HA VAL 104 far 0 81 0 - 8.5-30.4 HB VAL 104 - HA VAL 404 far 0 100 0 - 8.7-69.2 HB3 PRO 126 - HA VAL 104 far 0 90 0 - 9.6-21.9 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 1 out of 12 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.0-2.6 2.3=100 QG2 ILE 100 - HA VAL 104 far 8 63 13 - 3.8-8.9 QD1 LEU 122 - HA VAL 104 far 7 100 8 - 2.8-8.8 QD1 ILE 100 - HA VAL 104 far 5 99 5 - 4.0-9.2 QD2 LEU 122 - HA VAL 104 far 0 100 0 - 4.5-10.4 QQG VAL 104 - HA VAL 404 far 0 100 0 - 5.2-25.2 QD2 LEU 122 - HA VAL 404 far 0 100 0 - 5.7-47.1 QD1 LEU 122 - HA VAL 404 far 0 100 0 - 5.9-44.9 QG2 ILE 100 - HA VAL 404 far 0 63 0 - 6.5-43.6 QG2 VAL 77 - HA VAL 104 far 0 93 0 - 7.7-29.7 QD1 ILE 100 - HA VAL 404 far 0 99 0 - 7.9-46.3 QG2 VAL 77 - HA VAL 404 far 0 93 0 - 9.5-29.7 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 21 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.2-3.0 3.0=100 HA3 GLY 110 - HB VAL 104 far 2 78 3 - 4.7-11.9 HA2 GLY 94 - HB VAL 404 far 0 98 0 - 5.1-66.5 HA2 GLY 94 - HB3 PRO 398 far 0 70 0 - 5.6-76.9 HD3 PRO 112 - HB VAL 104 far 0 98 0 - 6.4-12.8 HA LEU 62 - HB3 PRO 398 far 0 61 0 - 6.7-75.9 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 6.8-12.8 HD2 PRO 97 - HB3 PRO 398 far 0 53 0 - 7.0-83.2 HA VAL 104 - HB3 PRO 398 far 0 74 0 - 7.0-76.5 HA2 GLY 94 - HB VAL 104 far 0 98 0 - 7.4-12.1 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 7.6-14.7 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.0-8.7 HA GLU 113 - HB VAL 104 far 0 100 0 - 8.0-12.7 HD2 PRO 97 - HB VAL 404 far 0 81 0 - 8.4-72.7 HA2 GLY 94 - HB3 PRO 98 far 0 70 0 - 8.6-12.2 HD2 PRO 126 - HB3 PRO 98 far 0 45 0 - 8.7-22.3 HA VAL 104 - HB VAL 404 far 0 100 0 - 8.7-69.2 HA LEU 62 - HB VAL 104 far 0 90 0 - 9.5-20.7 HD3 PRO 112 - HB3 PRO 98 far 0 70 0 - 9.6-21.6 HD3 PRO 58 - HB3 PRO 398 far 0 58 0 - 9.7-80.4 HA LYS 80 - HB VAL 104 far 0 99 0 - 9.8-29.1 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): 1 out of 22 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QG2 ILE 100 - HB VAL 104 poor 16 63 25 - 2.8-8.0 QD1 ILE 100 - HB VAL 104 far 15 99 15 - 1.7-9.5 QD1 LEU 122 - HB VAL 104 far 10 100 10 - 2.0-8.4 QQG VAL 104 - HB VAL 404 far 3 100 3 - 4.3-25.9 QQG VAL 104 - HB3 PRO 398 far 2 74 3 - 3.3-33.0 QD1 ILE 100 - HB3 PRO 398 far 2 71 3 - 4.1-52.0 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 4.6-10.2 QD2 LEU 122 - HB VAL 404 far 0 100 0 - 4.8-45.8 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 4.8-8.1 QG2 ILE 100 - HB VAL 404 far 0 63 0 - 6.0-44.5 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 6.1-14.7 QD1 LEU 122 - HB VAL 404 far 0 100 0 - 6.4-43.5 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 6.6-8.5 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 6.7-12.3 QG2 ILE 100 - HB3 PRO 398 far 0 39 0 - 7.0-50.5 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.2-10.1 QG2 VAL 77 - HB VAL 104 far 0 93 0 - 7.4-27.6 QD1 LEU 122 - HB3 PRO 398 far 0 74 0 - 7.4-49.6 QD1 ILE 100 - HB VAL 404 far 0 99 0 - 7.8-46.3 QG2 VAL 77 - HB VAL 404 far 0 93 0 - 8.9-30.0 QD2 LEU 122 - HB3 PRO 398 far 0 73 0 - 9.2-51.8 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 16 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 LEU 118 - HA GLN 105 far 2 68 3 - 2.9-11.9 HG3 PRO 98 - HA GLN 405 far 0 99 0 - 4.5-79.1 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 5.3-9.6 HG2 PRO 109 - HA GLN 405 far 0 97 0 - 5.7-69.0 HB2 LEU 118 - HA GLN 405 far 0 68 0 - 6.2-67.4 QB GLU 114 - HA GLN 405 far 0 85 0 - 7.3-48.3 QB GLU 114 - HA GLN 105 far 0 85 0 - 7.4-12.7 QB GLU 85 - HA GLN 105 far 0 63 0 - 7.6-18.4 QB GLN 105 - HA GLN 405 far 0 100 0 - 7.6-53.6 QB PRO 75 - HA GLN 105 far 0 99 0 - 8.0-28.3 HG3 PRO 97 - HA GLN 405 far 0 100 0 - 8.4-76.3 QG PRO 126 - HA GLN 405 far 0 65 0 - 8.5-58.3 HG3 PRO 97 - HA GLN 105 far 0 100 0 - 9.1-14.2 QG PRO 126 - HA GLN 105 far 0 65 0 - 9.3-22.1 HB2 PRO 112 - HA GLN 105 far 0 100 0 - 9.8-17.3 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 9 assignments used, quality = 0.98: * QG GLN 105 + HA GLN 105 OK 98 100 100 98 2.0-3.1 3.3=89, 1215/3.0=48, ~1216=25, 2.3/517=23...(7) HG2 GLN 101 - HA GLN 105 far 2 68 3 - 4.4-10.8 HG2 GLN 101 - HA GLN 405 far 0 68 0 - 5.8-73.8 HB2 PRO 98 - HA GLN 405 far 0 100 0 - 5.8-77.2 HG2 GLU 81 - HA GLN 105 far 0 89 0 - 6.4-27.0 HG2 GLU 85 - HA GLN 105 far 0 97 0 - 6.7-23.1 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 8.9-14.6 QG GLN 105 - HA GLN 405 far 0 100 0 - 9.5-53.0 HB2 PRO 58 - HA GLN 105 far 0 99 0 - 9.8-15.8 Violated in 2 structures by 0.01 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 2 out of 13 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.2-2.5 2.5=100 QA GLY 106 + QB GLN 105 OK 58 78 100 74 3.4-4.2 4.4=34, 5.3/1216=19, 3606/2.1=19, 5.6/3600=16...(7) QA GLY 121 - QB GLN 105 far 2 100 3 - 3.4-12.9 HA GLN 91 - QB GLN 405 far 0 100 0 - 6.3-46.8 QA GLY 106 - QB GLN 405 far 0 78 0 - 7.3-35.1 QA GLY 127 - QB GLN 105 far 0 99 0 - 7.4-19.1 HA GLN 105 - QB GLN 405 far 0 100 0 - 7.6-53.6 QA GLY 127 - QB GLN 405 far 0 99 0 - 7.7-39.5 HB3 SER 111 - QB GLN 105 far 0 83 0 - 8.4-14.7 QA GLY 121 - QB GLN 405 far 0 100 0 - 8.7-39.1 HA PHE 92 - QB GLN 405 far 0 85 0 - 8.7-50.0 HA GLN 91 - QB GLN 105 far 0 100 0 - 9.6-17.8 HA PHE 92 - QB GLN 105 far 0 85 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 462 from c13no.peaks (2.09, 2.09, 28.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 105 + QB GLN 105 OK 100 100 - 100 Peak 463 from c13no.peaks (2.40, 2.09, 28.70 ppm; 2.84 A): 1 out of 10 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 1.9-2.1 2.1=100 HB2 PRO 98 - QB GLN 405 far 2 100 3 - 4.2-58.6 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 4.7-9.5 HG2 GLN 101 - QB GLN 405 far 0 68 0 - 5.7-55.6 HG2 GLU 81 - QB GLN 105 far 0 89 0 - 6.6-25.0 QG GLN 105 - QB GLN 405 far 0 100 0 - 7.3-36.9 HG2 GLU 85 - QB GLN 105 far 0 97 0 - 7.9-21.6 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 8.3-12.4 HB2 PRO 58 - QB GLN 105 far 0 99 0 - 8.9-14.1 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 9.5-14.5 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 27 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLN 64 + HA ALA 61 OK 58 84 85 82 2.7-5.0 264/71=30, 3.0/2349=27, 2330=27, 1.8/2332=18...(7) QB GLN 107 + HA ARG 108 OK 40 61 88 75 3.6-4.9 468=28, 3616/3.8=22, ~491=13, 3.2/525=12...(14) HB VAL 119 - HA ARG 108 far 0 30 0 - 4.9-13.9 QG GLU 125 - HA GLN 107 far 0 100 0 - 5.3-20.2 QG GLU 125 - HA GLN 407 far 0 100 0 - 6.1-58.3 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.3-10.0 HB VAL 88 - HA ALA 61 far 0 67 0 - 6.7-11.3 HB VAL 119 - HA ARG 408 far 0 30 0 - 6.8-70.0 HB2 PRO 126 - HA GLN 407 far 0 95 0 - 7.2-77.2 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 7.2-26.2 HB VAL 119 - HA GLN 107 far 0 60 0 - 7.3-14.2 HG3 GLU 114 - HA ARG 408 far 0 30 0 - 7.4-65.6 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 7.4-12.0 HB VAL 88 - HA GLN 107 far 0 73 0 - 7.9-24.5 QG GLU 125 - HA ARG 108 far 0 60 0 - 8.3-19.7 HB2 PRO 126 - HA ARG 108 far 0 53 0 - 8.5-28.6 HG2 PRO 97 - HA ALA 61 far 0 85 0 - 8.5-14.2 HB VAL 88 - HA ARG 108 far 0 37 0 - 9.0-24.2 QB GLN 107 - HA ARG 408 far 0 61 0 - 9.2-46.7 HB VAL 119 - HA ALA 61 far 0 54 0 - 9.3-13.9 HB2 LEU 87 - HA ARG 108 far 0 31 0 - 9.5-26.5 HG3 GLU 76 - HA ARG 408 far 0 51 0 - 9.6-50.4 QG GLU 125 - HA ARG 408 far 0 60 0 - 9.7-54.7 HG2 PRO 97 - HA ARG 108 far 0 51 0 - 9.8-17.7 HB VAL 119 - HA ALA 361 far 0 54 0 - 9.8-67.5 HG3 GLU 76 - HA ARG 108 far 0 51 0 - 9.9-39.6 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 11 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-3.2 3.4=100 QG GLN 107 - HA ARG 108 far 11 61 18 - 3.3-6.3 HG2 GLU 113 - HA ARG 108 far 0 33 0 - 6.8-15.2 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 7.0-9.7 HG2 GLU 81 - HA ARG 108 far 0 42 0 - 7.4-29.0 QG GLN 82 - HA ARG 108 far 0 58 0 - 8.2-26.9 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 8.3-25.3 HG2 GLU 113 - HA GLN 107 far 0 65 0 - 8.7-17.3 QG GLN 107 - HA ARG 408 far 0 61 0 - 9.0-45.6 HG2 GLU 81 - HA GLN 107 far 0 81 0 - 9.5-28.1 HG3 GLN 59 - HA ARG 108 far 0 55 0 - 9.8-19.8 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 9 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 108 + QB GLN 107 OK 85 96 100 89 3.6-4.9 3.8/3616=33, 5.4=31, ~491=21, 525/3.2=16...(18) HA LEU 122 - QB GLN 107 far 4 89 5 - 4.5-13.5 HA LEU 122 - QB GLN 407 far 2 89 3 - 3.0-56.0 HA ARG 123 - QB GLN 407 far 0 100 0 - 5.3-58.7 HB2 SER 111 - QB GLN 107 far 0 87 0 - 7.1-12.1 HA ARG 123 - QB GLN 107 far 0 100 0 - 8.4-17.3 HA ARG 108 - QB GLN 407 far 0 96 0 - 9.2-46.7 HA PRO 75 - QB GLN 107 far 0 78 0 - 9.6-31.4 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 5 assignments used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 1.9-2.0 2.1=100 HG2 GLU 113 - QB GLN 107 far 0 65 0 - 5.8-14.2 HG3 GLN 59 - QB GLN 107 far 0 97 0 - 7.9-20.9 QG GLN 82 - QB GLN 107 far 0 99 0 - 8.6-24.1 HG2 GLU 81 - QB GLN 107 far 0 81 0 - 9.4-23.8 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 15 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 far 2 100 3 - 4.0-29.8 HB2 GLU 113 - HA PRO 109 far 2 68 3 - 4.2-10.5 HB VAL 104 - HA PRO 109 far 0 71 0 - 5.0-11.3 QB GLU 76 - HA PRO 109 far 0 100 0 - 5.6-33.5 QB ARG 123 - HA PRO 409 far 0 89 0 - 5.8-56.4 HG LEU 93 - HA PRO 109 far 0 99 0 - 6.1-13.8 HB VAL 104 - HA PRO 409 far 0 71 0 - 7.3-66.4 HB2 ARG 103 - HA PRO 109 far 0 100 0 - 7.4-14.9 QB ARG 70 - HA PRO 109 far 0 96 0 - 7.4-26.4 HG LEU 93 - HA PRO 409 far 0 99 0 - 7.6-65.2 HB2 GLU 81 - HA PRO 109 far 0 76 0 - 7.8-27.1 QB GLN 82 - HA PRO 109 far 0 99 0 - 8.5-25.4 HB2 GLU 81 - HA PRO 409 far 0 76 0 - 9.2-56.3 HB3 PRO 126 - HA PRO 109 far 0 98 0 - 9.4-27.5 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 12 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, 6.0/3711=21, 1260/553=19...(8) QB GLU 114 + HA PRO 109 OK 95 99 98 99 1.7-4.5 3856=65, 3857/553=44, 2.5/3867=44, 2.5/3862=41...(15) HB2 LEU 118 - HA PRO 109 far 7 92 8 - 4.6-8.7 QB PRO 75 - HA PRO 109 far 0 89 0 - 5.6-29.1 HB2 LEU 118 - HA PRO 409 far 0 92 0 - 6.5-66.0 QB GLN 105 - HA PRO 409 far 0 97 0 - 6.5-50.5 QB GLU 85 - HA PRO 109 far 0 89 0 - 6.9-20.2 QB GLU 85 - HA PRO 409 far 0 89 0 - 7.3-43.0 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 7.5-11.3 QB GLU 114 - HA PRO 409 far 0 99 0 - 9.0-47.9 QB GLN 105 - HA PRO 109 far 0 97 0 - 9.0-11.7 QB GLN 59 - HA PRO 109 far 0 100 0 - 9.7-20.6 Violated in 2 structures by 0.01 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 109 - HA PRO 409 far 0 100 0 - 9.6-67.2 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 4 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 HA PRO 126 - HB2 PRO 109 far 0 71 0 - 9.3-24.6 HA PRO 109 - HB3 PRO 126 far 0 98 0 - 9.4-27.5 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 15 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 58 99 80 73 1.8-5.8 3856/2.3=21, 3680/2.3=15, 4.0/3704=12, 3857/3702=11...(14) HB2 LEU 118 - HB2 PRO 109 far 2 92 3 - 3.1-6.8 QB GLN 105 - HB3 PRO 426 far 0 93 0 - 4.5-59.2 QB GLU 85 - HB2 PRO 409 far 0 89 0 - 5.6-41.5 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 5.8-19.0 HB2 LEU 118 - HB2 PRO 409 far 0 92 0 - 6.8-66.6 QB GLN 105 - HB2 PRO 409 far 0 97 0 - 6.9-51.0 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 7.0-21.2 QB PRO 75 - HB2 PRO 109 far 0 89 0 - 7.4-29.8 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 7.5-10.6 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 8.4-11.2 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 8.9-18.6 HG3 PRO 98 - HB3 PRO 126 far 0 97 0 - 9.3-22.7 HG3 PRO 97 - HB2 PRO 109 far 0 99 0 - 9.9-17.5 Violated in 0 structures by 0.00 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 109 - HB2 PRO 409 far 0 100 0 - 8.7-65.6 HD2 PRO 109 - HB3 PRO 126 far 0 98 0 - 10.0-25.6 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: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 - HA2 GLY 110 far 5 95 5 - 3.9-7.2 HA VAL 104 - HA2 GLY 110 far 2 78 3 - 4.0-11.9 HA LYS 80 - HA2 GLY 110 far 2 60 3 - 4.2-33.7 HA GLU 81 - HA2 GLY 110 far 0 93 0 - 5.1-29.5 HA GLU 113 - HA2 GLY 110 far 0 81 0 - 7.3-10.7 QA GLY 128 - HA2 GLY 110 far 0 85 0 - 7.6-28.8 HA GLU 81 - HA2 GLY 410 far 0 93 0 - 7.8-59.2 HA GLU 113 - HA2 GLY 410 far 0 81 0 - 8.0-66.7 HA ARG 66 - HA2 GLY 110 far 0 85 0 - 8.1-29.8 HA ARG 48 - HA2 GLY 410 far 0 92 0 - 8.1-62.5 HD2 PRO 97 - HA2 GLY 110 far 0 100 0 - 9.5-18.1 HD3 PRO 58 - HA2 GLY 110 far 0 100 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA3 GLY 110 poor 15 60 25 - 3.8-5.9 HA LEU 122 - HA3 GLY 110 far 0 57 0 - 7.0-18.8 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: * HA3 GLY 110 + HA3 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 16 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 114 - HA PRO 112 far 16 90 18 - 5.0-6.3 HG2 PRO 109 - HA PRO 112 far 2 99 3 - 4.9-9.6 QB GLU 85 - HA PRO 112 far 0 71 0 - 5.2-22.7 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 5.6-16.6 QB GLU 85 - HA PRO 412 far 0 71 0 - 5.7-47.1 QB GLN 59 - HA PRO 112 far 0 96 0 - 5.7-17.8 HB3 PRO 58 - HA PRO 412 far 0 76 0 - 6.1-66.4 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 6.7-10.6 QB GLN 59 - HA PRO 412 far 0 96 0 - 7.5-48.3 QB GLU 67 - HA PRO 112 far 0 73 0 - 7.7-26.0 HG3 PRO 98 - HA PRO 112 far 0 100 0 - 9.1-18.3 QB GLU 67 - HA PRO 412 far 0 73 0 - 9.2-41.9 HB2 GLU 60 - HA PRO 112 far 0 63 0 - 9.4-20.0 QB PRO 75 - HA PRO 112 far 0 98 0 - 9.5-30.5 QB PRO 75 - HA PRO 412 far 0 98 0 - 9.6-42.4 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 1 out of 3 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 - 8.0-24.7 HB3 CYS 69 - HA PRO 412 far 0 63 0 - 9.5-57.7 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 1 out of 17 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 SER 111 - HB2 PRO 112 far 5 93 5 - 4.9-5.9 HA GLN 59 - HB2 PRO 112 far 4 73 5 - 4.7-22.2 HA GLN 71 - HB3 PRO 38 far 2 87 3 - 4.5-18.1 HA GLN 59 - HB2 PRO 412 far 2 73 3 - 5.0-65.4 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 5.1-18.3 HA PHE 92 - HB2 PRO 412 far 0 95 0 - 6.1-65.7 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 7.4-15.4 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 7.6-16.7 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 7.7-30.6 HD2 PRO 75 - HB2 PRO 112 far 0 83 0 - 8.0-34.7 HA ARG 46 - HB3 PRO 338 far 0 87 0 - 8.1-69.8 QA GLY 121 - HB2 PRO 412 far 0 100 0 - 8.5-45.5 HA GLN 91 - HB3 PRO 38 far 0 81 0 - 8.5-21.8 HA GLN 71 - HB2 PRO 112 far 0 100 0 - 9.0-32.6 HA GLN 91 - HB2 PRO 412 far 0 97 0 - 9.1-64.0 HA GLN 105 - HB2 PRO 112 far 0 99 0 - 9.8-17.3 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 4 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 - HB3 PRO 38 far 0 48 0 - 5.4-16.8 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 6.5-24.9 HB3 CYS 69 - HB2 PRO 412 far 0 63 0 - 8.6-59.1 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 17 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 68 - HA ARG 66 far 0 37 0 - 4.9-8.4 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 5.0-28.4 QB GLU 76 - HA GLU 113 far 0 68 0 - 5.1-32.4 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 5.9-10.5 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 5.9-15.1 HB2 GLU 113 - HA ARG 66 far 0 58 0 - 6.9-26.6 HB2 GLU 113 - HA ARG 366 far 0 58 0 - 7.2-58.4 HB2 GLU 81 - HA GLU 413 far 0 100 0 - 7.3-58.8 QB GLU 76 - HA ARG 66 far 0 32 0 - 7.3-14.8 HG LEU 93 - HA GLU 113 far 0 83 0 - 8.2-16.0 HB3 GLU 60 - HA GLU 113 far 0 96 0 - 8.4-24.6 QB GLN 82 - HA ARG 66 far 0 44 0 - 8.8-12.0 HB3 GLU 60 - HA GLU 413 far 0 96 0 - 9.5-65.6 QB GLN 82 - HA GLU 113 far 0 87 0 - 9.5-26.6 HB2 ARG 103 - HA GLU 113 far 0 81 0 - 9.5-16.6 HG LEU 93 - HA GLU 413 far 0 83 0 - 9.5-66.0 Violated in 0 structures by 0.00 A. Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.39 A): 1 out of 11 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.4-3.9 1431=100, 3851/3.0=60, 3850/3.0=60, 1267/2.9=49...(18) HG3 PRO 58 - HA GLU 113 far 0 60 0 - 5.4-19.4 HG3 GLU 81 - HA GLU 113 far 0 100 0 - 5.7-30.3 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 6.4-13.9 HB2 MET 83 - HA ARG 66 far 0 57 0 - 6.4-10.1 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 6.5-7.3 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 6.7-66.1 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 6.8-26.5 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 7.5-55.4 HG3 GLU 81 - HA GLU 413 far 0 100 0 - 7.7-60.0 HG3 GLU 67 - HA GLU 113 far 0 57 0 - 9.7-29.1 Violated in 14 structures by 0.19 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 15 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.1-3.7 3.6=100 HG3 GLN 59 - HA GLU 113 far 14 90 15 - 3.8-22.4 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 5.6-67.2 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 6.2-9.6 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 6.5-27.3 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 6.9-56.5 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 7.0-9.0 QB GLU 90 - HA ARG 66 far 0 56 0 - 7.5-9.8 QB GLU 90 - HA ARG 366 far 0 56 0 - 8.4-47.1 QG GLN 82 - HA GLU 113 far 0 83 0 - 8.6-27.7 QG GLN 107 - HA GLU 113 far 0 65 0 - 8.6-13.9 HG3 GLN 59 - HA ARG 66 far 0 47 0 - 9.3-14.0 HG3 GLN 64 - HA GLU 113 far 0 89 0 - 9.5-24.2 QG GLN 82 - HA ARG 66 far 0 41 0 - 9.6-13.9 QB GLU 90 - HA GLU 113 far 0 99 0 - 9.8-14.4 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 28 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 112 - HB2 GLU 113 poor 20 99 20 - 4.1-6.5 HD3 PRO 112 - HB2 GLU 81 far 5 64 8 - 4.3-31.4 HA3 GLY 110 - HB2 GLU 113 far 4 81 5 - 2.9-10.7 HA2 GLY 94 - QB GLU 399 far 1 54 3 - 2.6-56.6 HD2 PRO 97 - QB GLU 399 far 1 42 3 - 4.1-60.3 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 5.0-28.4 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.4-6.6 HD3 PRO 112 - HB2 GLU 381 far 0 64 0 - 5.7-60.7 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.7-7.7 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 5.9-15.1 HA3 GLY 110 - HB2 GLU 81 far 0 47 0 - 6.4-30.8 HA3 GLY 110 - HB2 GLU 381 far 0 47 0 - 6.8-59.5 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 6.9-24.0 HA ARG 66 - HB2 GLU 113 far 0 100 0 - 6.9-26.6 HD3 PRO 58 - QB GLU 399 far 0 46 0 - 7.0-61.1 HA LYS 80 - HB2 GLU 113 far 0 99 0 - 7.0-31.9 HA ARG 66 - HB2 GLU 413 far 0 100 0 - 7.2-58.4 HA GLU 113 - HB2 GLU 381 far 0 67 0 - 7.3-58.8 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 7.3-60.7 HA LEU 62 - HB2 GLU 81 far 0 53 0 - 7.4-17.6 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 7.9-16.9 HD3 PRO 58 - QB GLU 99 far 0 46 0 - 8.7-13.7 HA LYS 80 - HB2 GLU 413 far 0 99 0 - 9.0-58.7 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.1-11.7 HA VAL 104 - HB2 GLU 113 far 0 100 0 - 9.5-15.7 HA3 GLY 110 - HB2 GLU 413 far 0 81 0 - 9.6-68.0 HA LEU 62 - QB GLU 399 far 0 46 0 - 9.9-53.9 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 13 assignments used, quality = 0.99: * HG3 GLU 113 + HB2 GLU 113 OK 98 100 100 98 2.2-3.0 3851=86, 3850/1.8=61, 1431/3.0=37, 1267/3829=24...(9) HG3 GLU 81 + HB2 GLU 81 OK 64 66 100 96 2.3-3.0 3.0=83, 2907/3.0=36, 2913/4.0=20, 3849/1.8=18...(9) HG3 GLU 113 - HB2 GLU 81 poor 13 67 20 - 2.0-29.7 HG3 GLU 81 - HB2 GLU 113 far 10 100 10 - 2.8-32.4 HG3 GLU 113 - HB2 GLU 381 far 2 67 3 - 4.3-56.1 HG3 GLU 81 - HB2 GLU 413 far 0 100 0 - 5.7-60.3 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 7.1-9.3 HG3 PRO 58 - QB GLU 399 far 0 28 0 - 7.5-59.6 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 8.0-20.6 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 8.8-14.1 HB2 MET 83 - HB2 GLU 113 far 0 100 0 - 9.3-28.8 HG3 GLU 67 - HB2 GLU 81 far 0 31 0 - 9.3-22.3 HG3 PRO 58 - HB2 GLU 413 far 0 60 0 - 9.5-66.8 Violated in 0 structures by 0.00 A. Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A): 1 out of 14 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 113 - HB2 GLU 81 far 12 67 18 - 2.8-30.6 QG GLN 82 - HB2 GLU 81 far 7 49 15 - 3.1-6.2 HG2 GLU 113 - HB2 GLU 381 far 2 67 3 - 4.1-57.2 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 5.5-23.4 QB GLU 90 - HB2 GLU 81 far 0 65 0 - 5.8-13.3 QG GLN 82 - HB2 GLU 113 far 0 83 0 - 6.2-29.4 QG GLN 107 - QB GLU 99 far 0 31 0 - 8.4-14.6 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 8.4-66.4 QB GLU 90 - QB GLU 399 far 0 57 0 - 8.6-34.2 QG GLN 107 - HB2 GLU 113 far 0 65 0 - 9.1-14.8 QG GLN 82 - HB2 GLU 413 far 0 83 0 - 9.4-45.1 HG3 GLN 59 - HB2 GLU 81 far 0 55 0 - 9.5-23.6 HG3 GLN 71 - HB2 GLU 113 far 0 90 0 - 10.0-31.3 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 19 assignments used, quality = 0.99: * HG3 GLU 114 + HA GLU 114 OK 99 100 100 99 2.4-3.8 1446=80, 1.8/504=67, 3864/3.0=41, 3865/3.6=30...(12) QB GLN 107 - HA GLU 114 far 0 60 0 - 5.1-10.7 QG GLU 54 - HA TYR 352 far 0 67 0 - 5.3-57.7 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 5.3-20.6 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 5.6-10.0 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 6.0-8.6 QG GLU 54 - HA TYR 52 far 0 67 0 - 6.3-8.4 HG3 GLU 76 - HA GLU 114 far 0 93 0 - 6.6-36.1 HB VAL 119 - HA GLU 114 far 0 100 0 - 7.4-10.6 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 7.5-10.4 QB GLN 107 - HA GLU 414 far 0 60 0 - 7.8-47.4 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 8.0-18.0 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 8.1-76.2 HB VAL 119 - HA TYR 52 far 0 69 0 - 8.4-11.3 HG2 PRO 58 - HA GLU 414 far 0 98 0 - 8.4-67.6 HG3 GLU 85 - HA GLU 414 far 0 97 0 - 9.1-57.2 HB VAL 119 - HA TYR 352 far 0 69 0 - 9.2-69.8 HB2 LEU 89 - HA GLU 414 far 0 100 0 - 9.6-59.4 HG3 GLU 85 - HA GLU 114 far 0 97 0 - 9.8-21.7 Violated in 12 structures by 0.31 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 20 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 PRO 109 - HA GLU 114 far 5 99 5 - 3.0-7.2 QB GLN 59 - HA GLU 114 far 0 100 0 - 4.6-22.1 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 4.8-8.4 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 5.2-8.2 HG3 PRO 98 - HA TYR 352 far 0 61 0 - 5.4-80.3 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 5.6-9.2 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 6.5-9.5 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.1-8.2 QB GLU 85 - HA GLU 114 far 0 98 0 - 7.4-19.4 HG3 PRO 97 - HA TYR 352 far 0 59 0 - 7.6-76.7 QB GLN 59 - HA GLU 414 far 0 100 0 - 7.6-46.1 QB GLN 59 - HA TYR 52 far 0 68 0 - 8.5-9.9 QB GLU 85 - HA GLU 414 far 0 98 0 - 8.6-41.4 QG GLU 90 - HA TYR 352 far 0 39 0 - 8.6-50.5 HG2 PRO 109 - HA GLU 414 far 0 99 0 - 9.3-64.6 QB GLN 105 - HA TYR 352 far 0 52 0 - 9.4-53.3 HB2 PRO 112 - HA TYR 52 far 0 56 0 - 9.4-20.5 QB GLN 105 - HA GLU 114 far 0 85 0 - 9.5-14.3 QB GLU 67 - HA TYR 52 far 0 65 0 - 9.9-12.9 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 13 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 2.6-4.0 1444=91, 1.8/502=74, 3869/3.0=50, 3870/3.6=33...(11) HG2 GLU 81 - HA GLU 114 far 2 65 3 - 4.8-27.3 HB2 PRO 98 - HA TYR 352 far 2 65 3 - 4.5-81.2 HG2 GLU 60 - HA TYR 52 far 0 56 0 - 4.9-8.7 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 5.9-20.8 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 7.1-9.1 HG2 GLU 76 - HA GLU 114 far 0 100 0 - 7.3-34.4 QG GLN 105 - HA TYR 352 far 0 64 0 - 7.6-54.6 HB2 PRO 58 - HA GLU 414 far 0 100 0 - 7.7-65.0 HG2 GLU 81 - HA GLU 414 far 0 65 0 - 7.7-55.6 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 8.4-12.8 HG2 GLN 101 - HA TYR 352 far 0 56 0 - 8.8-75.3 HG2 GLU 85 - HA GLU 114 far 0 100 0 - 9.5-23.1 Violated in 12 structures by 0.18 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.4 2.5=100 HA GLU 85 - QB GLU 114 far 0 93 0 - 6.9-20.1 HA GLU 85 - QB GLU 414 far 0 93 0 - 7.0-39.8 HD2 PRO 58 - QB GLU 114 far 0 100 0 - 9.2-16.3 HA ALA 63 - QB GLU 114 far 0 93 0 - 9.5-25.1 Violated in 0 structures by 0.00 A. Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.06 A): 1 out of 12 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 3 60 5 - 3.7-7.9 HG3 GLU 76 - QB GLU 114 far 0 93 0 - 4.7-34.0 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 5.4-17.8 HB VAL 119 - QB GLU 114 far 0 100 0 - 6.7-10.4 HB2 LEU 89 - QB GLU 414 far 0 100 0 - 6.7-41.7 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 6.7-17.5 QB GLN 107 - QB GLU 414 far 0 60 0 - 7.0-30.6 HG3 GLU 85 - QB GLU 414 far 0 97 0 - 7.4-39.5 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 7.6-21.0 HG2 PRO 58 - QB GLU 414 far 0 98 0 - 9.1-50.3 HB VAL 119 - QB GLU 414 far 0 100 0 - 9.3-51.0 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 12 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 2 65 3 - 4.6-26.1 HG2 GLU 76 - QB GLU 114 far 0 100 0 - 6.2-32.5 HG2 GLU 81 - QB GLU 414 far 0 65 0 - 6.6-38.3 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 6.9-18.2 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 6.9-22.3 QG GLN 105 - QB GLU 114 far 0 97 0 - 7.9-13.3 HB2 PRO 58 - QB GLU 414 far 0 100 0 - 8.0-48.2 HG2 GLU 85 - QB GLU 414 far 0 100 0 - 8.6-39.1 QG GLN 105 - QB GLU 414 far 0 97 0 - 9.3-33.2 HG2 GLN 101 - QB GLU 414 far 0 90 0 - 9.4-50.1 HG2 GLN 101 - QB GLU 114 far 0 90 0 - 9.9-14.6 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 90 95 100 95 3.6-4.0 1691/3.0=44, 515=42, 1295/3.6=33, ~1285=20...(18) HG LEU 62 + HA ALA 116 OK 32 88 40 90 3.1-16.5 ~1619=31, ~1618=29, ~978=17, ~977=16...(16) HG LEU 62 - HA ALA 416 far 4 88 5 - 4.3-66.9 HG LEU 62 - HA ALA 115 far 0 96 0 - 6.1-19.2 HG LEU 62 - HA ALA 415 far 0 96 0 - 6.3-66.3 QB ALA 115 - HA ALA 416 far 0 95 0 - 7.3-39.8 QB ALA 115 - HA ALA 415 far 0 100 0 - 8.5-39.2 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.89 A): 3 out of 14 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 87 96 100 91 3.6-4.0 3.0/1691=39, 514=33, 3.6/1295=28, ~1285=17...(18) HA LEU 89 + QB ALA 115 OK 21 100 38 56 3.8-14.9 4.0/1680=31, 3177/1678=17, 3192/1687=15, 3.7/1682=8 HA LEU 89 - QB ALA 415 far 7 100 8 - 3.5-37.1 HA GLN 59 - QB ALA 115 far 0 85 0 - 5.0-15.8 HA GLN 59 - QB ALA 415 far 0 85 0 - 5.7-40.6 QA GLY 106 - QB ALA 115 far 0 92 0 - 6.6-9.7 HA ALA 116 - QB ALA 415 far 0 96 0 - 7.3-39.8 QA GLY 106 - QB ALA 415 far 0 92 0 - 7.7-23.4 HA ALA 115 - QB ALA 415 far 0 100 0 - 8.5-39.2 HA GLN 82 - QB ALA 115 far 0 90 0 - 8.6-22.9 HA LEU 65 - QB ALA 115 far 0 85 0 - 8.9-19.4 HA LEU 65 - QB ALA 415 far 0 85 0 - 9.3-33.5 HA GLN 82 - QB ALA 415 far 0 90 0 - 9.8-33.6 Violated in 0 structures by 0.00 A. Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 116 + HA ALA 116 OK 100 100 - 100 HA ALA 115 + HA ALA 115 OK 88 88 - 100 Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 115 far 2 95 3 - 4.5-5.0 QB ALA 116 - HA ALA 415 far 0 95 0 - 9.7-40.4 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 9 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.5-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.1-13.1 HD2 PRO 98 - QB ALA 116 far 0 65 0 - 6.2-14.4 HA LEU 89 - QB ALA 416 far 0 97 0 - 6.5-35.3 QA GLY 106 - QB ALA 116 far 0 65 0 - 7.9-13.0 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.9-15.8 HA LEU 65 - QB ALA 416 far 0 99 0 - 9.2-32.4 HA ALA 115 - QB ALA 416 far 0 96 0 - 9.7-40.4 Violated in 0 structures by 0.00 A. Peak 520 from c13no.peaks (1.25, 1.25, 18.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 116 + QB ALA 116 OK 100 100 - 100 Peak 521 from c13no.peaks (4.24, 4.24, 55.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 117 + HA ALA 117 OK 100 100 - 100 HA GLU 53 + HA GLU 53 OK 96 96 - 100 Peak 522 from c13no.peaks (1.52, 4.24, 55.12 ppm; 2.83 A): 1 out of 9 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 96 - HA ALA 117 far 0 78 0 - 5.5-13.8 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 6.5-10.5 QG ARG 108 - HA ALA 417 far 0 99 0 - 7.3-49.8 QG ARG 108 - HA ALA 117 far 0 99 0 - 7.6-13.9 QB ALA 63 - HA ALA 117 far 0 65 0 - 7.7-17.5 HB2 LEU 96 - HA GLU 353 far 0 75 0 - 8.5-78.6 QB ALA 117 - HA GLU 53 far 0 99 0 - 9.1-16.9 QB ALA 63 - HA ALA 417 far 0 65 0 - 9.3-33.0 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 10 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 52 2.5-3.1 389/2.9=29, 2225=16, 3.0/863=8, 2247/3.6=8 HA GLU 67 - QB ALA 63 far 0 31 0 - 4.7-6.9 HA THR 56 - QB ALA 63 far 0 57 0 - 7.1-8.8 HA ALA 117 - QB ALA 63 far 0 64 0 - 7.7-17.5 HA THR 56 - QB ALA 117 far 0 96 0 - 8.7-18.9 HA GLU 60 - QB ALA 117 far 0 87 0 - 8.7-18.9 HA GLU 53 - QB ALA 117 far 0 99 0 - 9.1-16.9 HA GLU 60 - QB ALA 417 far 0 87 0 - 9.2-34.6 HA ALA 117 - QB ALA 363 far 0 64 0 - 9.3-33.0 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 13 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.3 3.0=100 HG2 PRO 109 - HA LEU 118 far 5 92 5 - 4.6-8.2 HG2 PRO 109 - HA LEU 418 far 2 92 3 - 3.8-67.4 QB GLN 105 - HA LEU 118 far 2 68 3 - 3.2-12.2 QB GLU 114 - HA LEU 118 far 0 99 0 - 5.5-8.6 QB GLU 114 - HA LEU 418 far 0 99 0 - 7.0-46.9 HB2 LEU 118 - HA LEU 418 far 0 100 0 - 7.1-70.3 QG GLU 90 - HA LEU 118 far 0 85 0 - 8.2-17.7 QB GLN 105 - HA LEU 418 far 0 68 0 - 8.3-53.0 HG3 PRO 97 - HA LEU 118 far 0 81 0 - 8.6-13.0 QB GLN 59 - HA LEU 118 far 0 97 0 - 8.8-20.5 QB GLN 59 - HA LEU 418 far 0 97 0 - 9.1-47.8 HG3 PRO 97 - HA LEU 418 far 0 81 0 - 9.5-70.5 Violated in 0 structures by 0.00 A. Peak 527 from c13no.peaks (1.47, 4.19, 57.59 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.3-2.9 3.0=100 QB ALA 102 - HA LEU 118 far 0 83 0 - 5.5-12.6 HB3 LEU 118 - HA LEU 418 far 0 100 0 - 6.5-70.6 QB ALA 102 - HA LEU 418 far 0 83 0 - 9.8-45.9 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.46 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.5-3.8 2.1/887=83, 888=68, 3912/2.9=51, 2.1/886=46...(12) HB3 ARG 103 - HA LEU 118 poor 20 87 23 - 4.1-10.0 HG LEU 122 - HA LEU 118 far 15 100 15 - 3.7-7.1 HG LEU 122 - HA LEU 418 far 0 100 0 - 5.1-74.7 HB3 GLN 101 - HA LEU 118 far 0 90 0 - 5.3-14.6 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 6.3-15.1 HG LEU 118 - HA LEU 418 far 0 100 0 - 6.5-68.3 HB2 LEU 93 - HA LEU 118 far 0 100 0 - 7.1-13.9 HB3 GLU 125 - HA LEU 418 far 0 100 0 - 7.9-77.5 HB3 ARG 103 - HA LEU 418 far 0 87 0 - 8.3-72.2 HB3 GLN 101 - HA LEU 418 far 0 90 0 - 9.1-69.8 HB3 GLU 113 - HA LEU 118 far 0 90 0 - 9.5-12.4 Violated in 20 structures by 0.16 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 2.9-4.1 2.1/887=68, 2.1/528=50, 3.8=49, 3921/2.9=37...(11) QD2 LEU 118 + HA LEU 118 OK 88 89 100 99 1.9-4.1 887=89, 2.1/528=50, 2.1/886=34, 3916/2.9=24...(13) QD1 LEU 118 - HA LEU 418 far 3 100 3 - 4.4-40.5 QD1 LEU 93 - HA LEU 118 far 2 100 3 - 4.4-9.9 QD2 LEU 118 - HA LEU 418 far 0 89 0 - 6.9-39.9 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 6.9-12.0 QD1 LEU 93 - HA LEU 418 far 0 100 0 - 7.6-38.7 QG1 VAL 77 - HA LEU 118 far 0 60 0 - 9.4-28.1 QG1 VAL 88 - HA LEU 118 far 0 71 0 - 9.9-13.6 Violated in 14 structures by 0.13 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 2 out of 11 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 1.9-4.1 887=100, 2.1/528=50, 2.1/886=34, 3916/2.9=27...(13) QD1 LEU 118 + HA LEU 118 OK 87 89 100 98 2.9-4.1 2.1/887=68, 2.1/528=50, 3.8=49, 3921/2.9=33...(12) QG2 ILE 100 - HA LEU 118 far 5 92 5 - 4.1-8.9 QD1 LEU 118 - HA LEU 418 far 2 89 3 - 4.4-40.5 QD1 LEU 93 - HA LEU 118 far 2 83 3 - 4.4-9.9 QD2 LEU 118 - HA LEU 418 far 0 100 0 - 6.9-39.9 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 6.9-12.0 QD1 LEU 93 - HA LEU 418 far 0 83 0 - 7.6-38.7 QG2 ILE 100 - HA LEU 418 far 0 92 0 - 8.0-41.2 QG1 VAL 77 - HA LEU 118 far 0 96 0 - 9.4-28.1 QG1 VAL 88 - HA LEU 118 far 0 99 0 - 9.9-13.6 Violated in 14 structures by 0.13 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-2.3 3.0=100 HA ARG 103 + HB2 LEU 118 OK 22 97 35 65 4.0-11.4 537/1.8=25, 3.6/3907=20, 886/3.1=18, 3.0/534=11...(8) HA LEU 118 - HB2 LEU 418 far 0 100 0 - 7.1-70.3 HA ARG 103 - HB2 LEU 418 far 0 97 0 - 8.4-72.8 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 118 far 0 83 0 - 5.3-11.7 HB3 LEU 118 - HB2 LEU 418 far 0 100 0 - 7.9-71.5 QB ALA 102 - HB2 LEU 418 far 0 83 0 - 9.7-44.4 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 14 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 ARG 103 + HB2 LEU 118 OK 21 87 38 66 3.1-12.0 540/1.8=20, 4.3/3907=16, ~537=12, ~3558=11...(12) HG LEU 122 - HB2 LEU 118 far 13 100 13 - 4.0-8.6 HG LEU 122 - HB2 LEU 418 far 3 100 3 - 4.3-75.6 HB3 GLN 101 - HB2 LEU 118 far 2 90 3 - 5.0-13.7 HB3 GLU 125 - HB2 LEU 418 far 0 100 0 - 6.5-77.1 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 7.8-14.7 HG LEU 118 - HB2 LEU 418 far 0 100 0 - 8.5-69.2 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 8.6-12.8 HB3 ARG 103 - HB2 LEU 418 far 0 87 0 - 8.7-72.8 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 8.7-12.2 HB3 PRO 112 - HB2 LEU 118 far 0 68 0 - 8.9-12.8 HB2 LEU 93 - HB2 LEU 418 far 0 100 0 - 9.0-64.8 HB3 GLN 101 - HB2 LEU 418 far 0 90 0 - 9.4-68.1 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 10 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.9-2.9 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 1.9-2.6 3.1=100 QD1 LEU 93 - HB2 LEU 418 far 0 100 0 - 5.4-37.3 QD1 LEU 118 - HB2 LEU 418 far 0 100 0 - 5.8-40.8 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 5.9-10.1 QD2 LEU 118 - HB2 LEU 418 far 0 89 0 - 8.4-40.4 QG1 VAL 77 - HB2 LEU 118 far 0 60 0 - 9.0-27.8 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 9.2-12.0 QG1 VAL 88 - HB2 LEU 118 far 0 71 0 - 9.3-14.9 QG1 VAL 88 - HB2 LEU 418 far 0 71 0 - 9.5-33.2 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 13 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.9-2.6 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 1.9-2.9 3.1=100 QG2 ILE 100 - HB2 LEU 118 far 5 92 5 - 3.7-9.6 QD1 LEU 93 - HB2 LEU 418 far 0 83 0 - 5.4-37.3 QD1 LEU 118 - HB2 LEU 418 far 0 89 0 - 5.8-40.8 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 5.9-10.1 QG2 ILE 100 - HB2 LEU 418 far 0 92 0 - 8.1-41.7 QD2 LEU 118 - HB2 LEU 418 far 0 100 0 - 8.4-40.4 QG1 VAL 77 - HB2 LEU 118 far 0 96 0 - 9.0-27.8 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 9.2-12.0 QG1 VAL 88 - HB2 LEU 118 far 0 99 0 - 9.3-14.9 QG2 VAL 77 - HB2 LEU 118 far 0 60 0 - 9.4-25.4 QG1 VAL 88 - HB2 LEU 418 far 0 99 0 - 9.5-33.2 Violated in 0 structures by 0.00 A. Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.3-2.9 3.0=100 HA ARG 103 + HB3 LEU 118 OK 45 97 55 83 2.5-12.3 5.4/3586=28, 3558=23, 4.9/3593=22, 3.6/3909=19...(11) HA LEU 86 -?HB3 LEU 373 far 1 55 3 - 4.4-61.8 HA LEU 118 - HB3 LEU 418 far 0 100 0 - 6.5-70.6 HA ARG 103 - HB3 LEU 418 far 0 97 0 - 6.9-74.3 Violated in 0 structures by 0.00 A. Peak 538 from c13no.peaks (2.12, 1.47, 43.00 ppm; 3.34 A): 1 out of 26 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 poor 19 92 25 82 1.9-6.7 ~3940=21, 3931/3.1=20, ~3939=19, ~3689=14...(14) QB GLU 114 - HB3 LEU 118 far 5 99 5 - 4.5-8.3 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 5.5-10.6 HG2 PRO 109 - HB3 LEU 418 far 0 92 0 - 6.1-67.8 QB GLN 105 - HB3 LEU 418 far 0 68 0 - 6.2-52.5 HG3 PRO 97 - HB3 LEU 118 far 0 81 0 - 7.6-13.5 HB2 LEU 118 - HB3 LEU 418 far 0 100 0 - 7.9-71.5 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 8.4-19.5 HG3 PRO 97 - HB3 LEU 418 far 0 81 0 - 8.7-73.1 QB GLU 114 - HB3 LEU 418 far 0 99 0 - 9.1-49.1 QB GLU 85 - HB3 LEU 118 far 0 100 0 - 9.6-16.5 QG GLU 90 - HB3 LEU 118 far 0 85 0 - 9.7-15.7 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 9.7-50.0 HB2 PRO 112 - HB3 LEU 118 far 0 76 0 - 9.9-13.1 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): 3 out of 17 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 ARG 103 + HB3 LEU 118 OK 42 87 65 74 1.6-11.7 5.8/3586=24, 4.8/3593=22, 3.0/537=18, 4.3/3909=16...(12) HG LEU 122 + HB3 LEU 118 OK 22 100 25 88 3.6-7.3 4017=63, 4004/3.0=50, 4002/6.1=24, 3955/6.5=11 HG LEU 122 - HB3 LEU 418 far 3 100 3 - 3.0-76.5 HB3 GLN 101 - HB3 LEU 118 far 2 90 3 - 4.0-12.3 HB3 ARG 103 - HB3 LEU 418 far 0 87 0 - 7.0-74.3 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 7.4-11.9 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 7.7-15.3 HB3 GLN 101 - HB3 LEU 418 far 0 90 0 - 7.9-69.5 HB3 GLU 125 - HB3 LEU 418 far 0 100 0 - 8.0-77.5 HG LEU 118 - HB3 LEU 418 far 0 100 0 - 8.1-70.8 HB2 LEU 93 - HB3 LEU 418 far 0 100 0 - 8.6-65.8 HB3 PRO 112 - HB3 LEU 118 far 0 68 0 - 10.0-12.9 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 14 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.3-3.2 3.1=100 QD1 LEU 93 - HB3 LEU 418 far 0 100 0 - 5.5-38.1 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 5.5-9.0 QD1 LEU 118 - HB3 LEU 418 far 0 100 0 - 5.6-42.1 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 7.8-10.6 QD2 LEU 118 - HB3 LEU 418 far 0 89 0 - 8.0-41.7 QG1 VAL 88 - HB3 LEU 118 far 0 71 0 - 8.4-14.0 HB3 LEU 96 - HB3 LEU 418 far 0 96 0 - 8.9-69.6 QG1 VAL 77 - HB3 LEU 118 far 0 60 0 - 9.5-27.5 Violated in 0 structures by 0.00 A. Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.27 A): 2 out of 21 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.3-3.2 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-3.2 3.1=100 QG2 ILE 100 - HB3 LEU 118 poor 7 92 25 28 2.3-8.2 1610/6.5=12, 1616/3586=7, 1676/727=5, 1313/1311=4 QG2 VAL 77 -?HB3 LEU 73 far 3 26 13 - 3.4-9.4 QD1 LEU 93 - HB3 LEU 418 far 0 83 0 - 5.5-38.1 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 5.5-9.0 QD1 LEU 118 - HB3 LEU 418 far 0 89 0 - 5.6-42.1 QG2 ILE 100 - HB3 LEU 418 far 0 92 0 - 6.9-43.0 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 7.8-10.6 QD2 LEU 118 - HB3 LEU 418 far 0 100 0 - 8.0-41.7 QG1 VAL 88 - HB3 LEU 118 far 0 99 0 - 8.4-14.0 HB3 LEU 96 - HB3 LEU 418 far 0 100 0 - 8.9-69.6 QG1 VAL 77 - HB3 LEU 118 far 0 96 0 - 9.5-27.5 QG2 VAL 77 - HB3 LEU 118 far 0 60 0 - 10.0-25.0 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 12 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 PRO 58 + HA VAL 119 OK 39 98 40 99 4.2-13.9 ~2140=30, ~2131=30, ~2156=30, 1755/3.2=29...(20) HG2 PRO 97 - HA VAL 119 far 12 93 13 - 4.8-9.4 HG2 PRO 58 - HA VAL 419 far 2 98 3 - 4.3-73.6 HG2 PRO 97 - HA VAL 419 far 2 93 3 - 5.2-74.9 QB GLN 107 - HA VAL 119 far 2 60 3 - 5.4-12.1 QB GLN 107 - HA VAL 419 far 0 60 0 - 5.7-52.1 HB2 LEU 89 - HA VAL 119 far 0 100 0 - 5.7-16.2 QG GLU 54 - HA VAL 119 far 0 99 0 - 6.7-12.4 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 8.3-12.6 QG GLU 54 - HA VAL 419 far 0 99 0 - 8.6-57.8 HB VAL 119 - HA VAL 419 far 0 100 0 - 9.5-74.0 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 1.9-2.4 3.2=100 QG1 VAL 119 - HA VAL 419 far 0 100 0 - 5.9-43.5 QG2 VAL 88 - HA VAL 119 far 0 87 0 - 8.5-14.0 Violated in 0 structures by 0.00 A. Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-3.1 3.2=100 QG2 VAL 119 - HA VAL 419 far 0 100 0 - 7.7-44.0 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 2 assignments used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.4-3.0 3.0=100 HA VAL 119 - HB VAL 419 far 0 100 0 - 9.5-74.0 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 QG1 VAL 119 - HB VAL 419 far 0 100 0 - 5.8-43.9 QG2 VAL 88 - HB VAL 119 far 0 87 0 - 7.8-12.6 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 4 assignments used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 119 - HB VAL 419 far 0 100 0 - 7.4-44.4 HG LEU 65 - HB VAL 119 far 0 99 0 - 9.2-13.1 QD2 LEU 87 - HB VAL 119 far 0 89 0 - 9.7-16.9 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 4 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.3-3.0 3.0=100 QB TYR 52 - HA ASP 120 far 0 83 0 - 6.8-10.8 HB2 ASP 120 - HA ASP 420 far 0 100 0 - 8.9-73.8 QB TYR 52 - HA ASP 420 far 0 83 0 - 9.8-51.1 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASP 120 - HA ASP 420 far 0 100 0 - 8.7-73.8 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 7.2-14.7 HA ASP 120 - HB2 ASP 420 far 0 100 0 - 8.9-73.8 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 2 assignments used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 120 - HB2 ASP 420 far 0 100 0 - 7.8-71.6 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 3 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 6.4-14.8 HA ASP 120 - HB3 ASP 420 far 0 100 0 - 8.7-73.8 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 120 - HB3 ASP 420 far 0 100 0 - 7.8-71.6 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 8.2-11.6 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 8 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 poor 11 92 35 36 3.6-9.7 3999/3.0=11, 4012/4.0=8, 1.8/4033=6, 4034=5...(8) HG2 ARG 103 - HA LEU 422 far 2 92 3 - 4.1-78.9 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 4.7-6.9 HB2 LEU 122 - HA LEU 422 far 0 100 0 - 6.5-78.1 HG LEU 96 - HA LEU 122 far 0 68 0 - 6.7-13.2 HG2 ARG 123 - HA LEU 422 far 0 68 0 - 8.9-78.6 HG LEU 96 - HA LEU 422 far 0 68 0 - 9.0-73.6 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 10 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.3-3.9 1324/3.0=55, 2.1/934=43, 4.3=42, 2.1/564=36...(21) HB3 ARG 103 - HA LEU 422 far 2 87 3 - 3.2-77.4 HB3 GLU 125 - HA LEU 122 lone 2 100 25 6 2.3-8.0 1337/6.6=5 HB2 LEU 93 - HA LEU 122 far 0 100 0 - 5.1-17.3 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 5.1-11.3 HG LEU 118 - HA LEU 122 far 0 100 0 - 5.5-9.8 HG LEU 118 - HA LEU 422 far 0 100 0 - 6.5-73.0 HB3 GLN 101 - HA LEU 122 far 0 90 0 - 6.7-14.0 HG LEU 122 - HA LEU 422 far 0 100 0 - 7.0-78.4 HB3 GLN 101 - HA LEU 422 far 0 90 0 - 7.4-75.0 Violated in 17 structures by 0.48 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 122 + HA LEU 122 OK 99 100 100 99 2.8-4.1 2.1/563=50, 4014/3.0=48, 3995/3.0=37, 2.1/934=37...(25) QD2 LEU 122 + HA LEU 122 OK 99 100 100 99 1.9-3.9 934=59, 2.1/563=50, 4012/3.0=34, 3991/3.0=30...(26) QQG VAL 104 - HA LEU 422 far 2 100 3 - 2.9-28.0 QD2 LEU 122 - HA LEU 422 far 2 100 3 - 4.0-50.3 QD1 ILE 100 - HA LEU 122 far 2 97 3 - 3.7-11.9 QQG VAL 104 - HA LEU 122 far 0 100 0 - 4.5-9.6 QD1 LEU 122 - HA LEU 422 far 0 100 0 - 4.7-47.9 QD1 ILE 100 - HA LEU 422 far 0 97 0 - 7.7-48.0 Violated in 17 structures by 0.28 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 122 + HA LEU 122 OK 99 100 100 99 2.8-4.1 2.1/563=50, 4014/3.0=48, 3995/3.0=37, 2.1/934=37...(25) * QD2 LEU 122 + HA LEU 122 OK 99 100 100 99 1.9-3.9 934=59, 2.1/563=50, 4012/3.0=34, 3991/3.0=30...(26) QQG VAL 104 - HA LEU 422 far 2 100 3 - 2.9-28.0 QD2 LEU 122 - HA LEU 422 far 3 100 3 - 4.0-50.3 QD1 ILE 100 - HA LEU 122 far 2 96 3 - 3.7-11.9 QQG VAL 104 - HA LEU 122 far 0 100 0 - 4.5-9.6 QD1 LEU 122 - HA LEU 422 far 0 100 0 - 4.7-47.9 QD1 ILE 100 - HA LEU 422 far 0 96 0 - 7.7-48.0 Violated in 17 structures by 0.28 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 123 - HB2 LEU 122 far 9 90 10 - 3.8-5.9 HA ARG 108 - HB2 LEU 122 far 5 100 5 - 3.7-15.4 HA2 GLY 110 - HB2 LEU 122 far 3 57 5 - 3.9-16.8 HA ARG 123 - HB2 LEU 422 far 2 90 3 - 4.9-80.9 HA LEU 122 - HB2 LEU 422 far 0 100 0 - 6.5-78.1 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 7.2-14.2 HA GLN 107 - HB2 LEU 422 far 0 89 0 - 7.7-72.5 HA ARG 108 - HB2 LEU 422 far 0 100 0 - 8.4-69.6 HB2 SER 111 - HB2 LEU 122 far 0 100 0 - 9.3-17.3 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 11 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.3-2.8 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 42 87 65 75 3.0-10.7 ~4008=15, 4000/1.8=15, ~4007=14, 4015/3.1=14...(22) HG LEU 118 - HB2 LEU 122 far 8 100 8 - 3.6-7.7 HB2 LEU 93 - HB2 LEU 122 far 2 100 3 - 3.2-15.2 HG LEU 122 - HB2 LEU 422 far 3 100 3 - 4.3-77.4 HB3 GLU 125 - HB2 LEU 122 far 2 100 3 - 4.8-10.2 HB3 ARG 103 - HB2 LEU 422 far 2 87 3 - 3.0-76.0 HB3 GLN 101 - HB2 LEU 422 far 0 90 0 - 6.0-73.7 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 6.2-12.1 HG LEU 118 - HB2 LEU 422 far 0 100 0 - 6.8-71.6 HB3 PRO 112 - HB2 LEU 122 far 0 68 0 - 9.5-15.7 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.7 3.1=98, 4013/1.8=54, 2.1/4012=51, 3995/1326=39...(23) QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.7-3.2 3.1=98, 2.1/4014=65, 3991/1326=33, 934/3.0=32...(22) QD1 ILE 100 + HB2 LEU 122 OK 23 97 48 51 1.6-10.3 2730/1882=20, 3484/3.0=9, 3484/6.0=8, 2729/7.6=7...(12) QQG VAL 104 - HB2 LEU 122 far 10 100 10 - 3.3-8.2 QD2 LEU 122 - HB2 LEU 422 far 5 100 5 - 1.6-49.1 QQG VAL 104 - HB2 LEU 422 far 2 100 3 - 2.6-27.0 QD1 LEU 122 - HB2 LEU 422 far 3 100 3 - 3.1-46.7 QD1 ILE 100 - HB2 LEU 422 far 0 97 0 - 5.7-46.8 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.7 3.1=98, 4013/1.8=54, 2.1/4012=51, 3995/1326=39...(23) * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.7-3.2 3.1=98, 2.1/4014=65, 3991/1326=33, 934/3.0=32...(22) QD1 ILE 100 + HB2 LEU 122 OK 23 96 48 50 1.6-10.3 2730/1882=19, 3484/3.0=9, 3484/6.0=8, 2729/7.6=7...(12) QQG VAL 104 - HB2 LEU 122 far 10 100 10 - 3.3-8.2 QD2 LEU 122 - HB2 LEU 422 far 5 100 5 - 1.6-49.1 QD1 LEU 122 - HB2 LEU 422 far 2 100 3 - 3.1-46.7 QQG VAL 104 - HB2 LEU 422 far 2 100 3 - 2.6-27.0 QD1 ILE 100 - HB2 LEU 422 far 0 96 0 - 5.7-46.8 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 4 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 ARG 103 - HA ARG 424 far 0 85 0 - 5.4-82.4 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 9.4-13.8 HG LEU 96 - HA ARG 124 far 0 76 0 - 9.9-18.6 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 124 + HA ARG 124 OK 100 100 100 100 2.1-3.3 3.4=96, 2.1/1247=42, 1339/2.9=34, 4.5/605=32...(8) QG ARG 124 - HA ARG 424 far 0 100 0 - 10.0-64.2 Violated in 2 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 2.8-4.3 4.4=100 QD ARG 103 - HA ARG 424 far 2 76 3 - 1.9-63.4 QD ARG 103 - HA ARG 124 far 0 76 0 - 7.1-11.7 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-2.9 3.0=100 HA ARG 124 - HB3 ARG 403 far 0 46 0 - 5.4-82.4 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 9.4-13.8 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 403 far 0 46 0 - 4.4-59.5 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 8.3-12.6 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 9 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.8 3.2=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.0-3.4 3.3=100 QD ARG 103 - HB2 ARG 424 far 2 76 3 - 3.8-63.1 QD ARG 103 - HB3 ARG 403 far 1 29 3 - 4.4-55.4 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 5.3-12.6 QD ARG 124 - HB3 ARG 403 far 0 46 0 - 5.4-59.6 HD3 PRO 97 - HB3 ARG 403 far 0 38 0 - 6.3-74.5 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 6.4-10.7 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 8.6-13.7 Violated in 0 structures by 0.00 A. Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HA PRO 126 OK 100 100 - 100 Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 125 - HA PRO 126 poor 15 99 30 51 3.9-6.3 6.1=17, 2.5/1059=14, 1332/5.9=14, ~1451=9...(7) QB GLN 107 - HA PRO 426 far 0 95 0 - 6.0-56.0 QG GLU 99 - HA PRO 126 far 0 68 0 - 6.1-17.3 QB GLN 107 - HA PRO 126 far 0 95 0 - 6.7-21.9 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 6 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 + HA PRO 126 OK 28 90 45 70 4.9-6.6 ~3152=38, 7.5=17, ~3704=16, 1066/3.5=12...(6) HA VAL 104 - HA PRO 426 far 0 71 0 - 7.3-74.6 HD3 PRO 58 - HA PRO 126 far 0 99 0 - 9.0-27.3 HA ARG 48 - HA PRO 126 far 0 96 0 - 9.2-35.4 HA VAL 104 - HA PRO 126 far 0 71 0 - 9.6-20.2 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 7 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 HA PHE 47 - HB VAL 88 far 0 90 0 - 7.2-11.7 HA VAL 77 - HB VAL 88 far 0 86 0 - 7.7-18.5 HA PRO 109 - HB VAL 88 far 0 61 0 - 8.6-22.0 HA PRO 109 - HB VAL 388 far 0 61 0 - 9.8-57.2 HA PRO 109 - HB2 PRO 126 far 0 71 0 - 9.8-26.9 HB2 SER 79 - HB VAL 88 far 0 90 0 - 9.8-15.6 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 11 49 23 - 3.2-24.0 HB2 PRO 112 - HB VAL 388 far 0 49 0 - 4.1-62.2 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.5 HG3 GLN 101 - HB2 PRO 126 far 0 92 0 - 5.3-24.0 HB2 GLN 101 - HB2 PRO 126 far 0 97 0 - 5.5-23.0 QB GLN 105 - HB2 PRO 426 far 0 65 0 - 5.7-58.8 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 6.3-17.2 HG LEU 68 - HB VAL 88 far 0 54 0 - 6.4-11.7 QB PRO 75 - HB VAL 88 far 0 71 0 - 7.4-13.6 QB PRO 75 - HB VAL 388 far 0 71 0 - 7.5-43.1 HB3 PRO 58 - HB VAL 88 far 0 91 0 - 9.3-13.1 QB GLN 105 - HB VAL 88 far 0 56 0 - 9.3-20.0 QB GLN 105 - HB2 PRO 126 far 0 65 0 - 9.9-21.9 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 3.76 A): 4 out of 18 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 60 68 88 100 1.9-6.5 2429/2.1=60, 2430/2.1=48, ~3147=40, ~2425=36...(16) HD3 PRO 112 + HB VAL 88 OK 55 80 70 97 1.9-26.6 ~3149=41, ~3777=40, ~3789=35, ~3778=34...(13) QA GLY 128 + HB2 PRO 126 OK 38 90 58 72 3.4-5.9 2.5/3152=43, ~3704=15, 7.1=15, 1066/2.2=14...(6) HA GLU 81 - HB VAL 88 far 11 88 13 - 4.9-10.2 HD3 PRO 112 - HB VAL 388 far 6 80 8 - 2.2-60.5 HA3 GLY 110 - HB VAL 88 far 2 93 3 - 4.3-26.5 HA GLU 113 - HB VAL 88 far 0 64 0 - 7.0-21.7 HA GLU 113 - HB VAL 388 far 0 64 0 - 7.2-59.0 HA ARG 48 - HB VAL 88 far 0 86 0 - 7.9-10.5 HA3 GLY 110 - HB VAL 388 far 0 93 0 - 8.1-61.0 HA ARG 48 - HB VAL 388 far 0 86 0 - 8.6-64.9 HD3 PRO 98 - HB2 PRO 126 far 0 95 0 - 8.9-24.2 HD3 PRO 58 - HB VAL 388 far 0 91 0 - 9.1-63.8 HD2 PRO 97 - HB2 PRO 126 far 0 100 0 - 9.3-24.4 HA VAL 104 - HB VAL 88 far 0 61 0 - 9.3-23.4 HA VAL 104 - HB2 PRO 426 far 0 71 0 - 9.4-76.0 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 9.8-22.2 Violated in 0 structures by 0.00 A. Peak 587 from c13no.peaks (3.97, 3.97, 45.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 127 + QA GLY 127 OK 100 100 - 100 Peak 605 from c13no.peaks (1.09, 1.09, 24.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + QG1 VAL 119 OK 100 100 - 100 Peak 606 from c13no.peaks (2.27, 1.09, 24.72 ppm; 2.93 A): 2 out of 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 40 98 43 96 3.2-11.6 2.3/2139=28, 2.3/2133=25, 1755/2.1=24, ~2140=21...(23) HG2 PRO 97 - QG1 VAL 119 far 7 93 8 - 4.0-9.0 HG2 PRO 58 - QG1 VAL 419 far 5 98 5 - 2.1-42.6 QB GLN 107 - QG1 VAL 119 far 3 60 5 - 4.1-9.6 HB2 LEU 89 - QG1 VAL 119 far 2 100 3 - 4.0-11.1 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 5.7-11.0 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 5.7-47.5 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 5.8-9.5 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 5.8-43.9 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 6.1-24.6 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 6.5-33.0 HG3 GLU 85 - QG1 VAL 119 far 0 97 0 - 8.6-14.8 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 9.0-38.0 HB2 GLN 64 - QG1 VAL 119 far 0 95 0 - 9.3-14.2 HB2 LEU 89 - QG1 VAL 419 far 0 100 0 - 9.3-38.1 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 11 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 103 + QG2 ILE 100 OK 37 87 55 78 2.3-6.8 3548/3.2=24, 2.5/1614=16, ~3549=15, 5.6/1676=11...(18) HG2 ARG 123 - QG2 ILE 100 far 17 99 18 - 2.0-9.5 HB ILE 100 - QG2 ILE 400 far 5 100 5 - 2.9-47.5 HG2 ARG 103 - QG2 ILE 400 far 2 87 3 - 1.8-44.1 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 6.4-12.7 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 6.7-12.7 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 8.5-46.8 HG2 GLN 91 - QG2 ILE 100 far 0 76 0 - 8.6-15.5 HG2 ARG 123 - QG2 ILE 400 far 0 99 0 - 9.1-47.4 HG3 PRO 112 - QG2 ILE 100 far 0 99 0 - 9.4-14.4 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 8 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 123 - HG12 ILE 100 poor 20 99 20 - 2.5-14.0 HG2 ARG 103 - HG12 ILE 100 far 4 87 5 - 4.0-10.0 HB ILE 100 - HG12 ILE 400 far 3 100 3 - 2.1-76.8 HG2 ARG 103 - HG12 ILE 400 far 2 87 3 - 4.5-75.5 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 7.3-14.6 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 8.8-17.2 HB3 GLU 53 - HG12 ILE 400 far 0 73 0 - 8.9-75.9 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 2.4-3.0 2.9=100 HG2 ARG 103 - HG13 ILE 100 poor 17 87 20 - 3.9-8.7 HG2 ARG 123 - HG13 ILE 100 poor 13 99 23 58 2.6-13.1 ~2729=30, 631/2.1=17, ~4026=8, ~4039=7...(8) HB ILE 100 - HG13 ILE 400 far 3 100 3 - 2.4-77.9 HG2 ARG 103 - HG13 ILE 400 far 2 87 3 - 3.7-74.4 HB3 GLU 53 - HG13 ILE 100 far 0 73 0 - 7.4-15.2 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 8.6-16.3 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 3 out of 12 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.2-3.2 3.2=92, 3.0/2732=43, 3464/3472=26, 3378/2728=22...(24) HG2 ARG 123 + QD1 ILE 100 OK 38 99 55 70 1.9-11.9 2.5/2729=43, 3.9/3484=16, 2.5/4039=11, 4038=8...(10) HG2 ARG 103 + QD1 ILE 100 OK 27 87 45 70 1.9-7.8 3548/4.2=22, 625/3.0=14, 2.5/2728=13, 4.8/3488=9...(16) HB ILE 100 - QD1 ILE 400 far 3 100 3 - 2.8-49.0 HG2 ARG 103 - QD1 ILE 400 far 0 87 0 - 5.0-46.7 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 6.5-14.1 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 6.9-15.2 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 8.1-48.3 HG2 GLN 91 - QD1 ILE 100 far 0 76 0 - 9.0-16.9 HG3 PRO 112 - QD1 ILE 100 far 0 99 0 - 9.2-14.7 HG2 GLN 91 - QD1 ILE 400 far 0 76 0 - 9.2-40.5 HG2 ARG 123 - QD1 ILE 400 far 0 99 0 - 9.9-49.8 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 1.9-3.1 3.2=100 QD2 LEU 86 - HA VAL 88 far 2 89 3 - 4.9-7.8 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 5.6-9.2 QG1 VAL 77 - HA VAL 88 far 0 100 0 - 8.2-17.5 QG2 VAL 77 - HA VAL 388 far 0 81 0 - 8.6-33.5 QG1 VAL 77 - HA VAL 388 far 0 100 0 - 8.8-33.4 QD1 LEU 118 - HA VAL 88 far 0 71 0 - 8.9-15.7 HB3 LEU 96 - HA VAL 88 far 0 95 0 - 9.0-13.3 QD1 ILE 100 - HA VAL 88 far 0 65 0 - 9.1-17.8 QG2 ILE 100 - HA VAL 88 far 0 99 0 - 9.5-16.4 QG2 VAL 77 - HA VAL 88 far 0 81 0 - 9.8-15.4 QD2 LEU 118 - HA VAL 88 far 0 99 0 - 9.9-13.8 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 poor 6 98 23 29 6.5-8.1 774/6.5=28 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 4 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-3.8 434=97, 4089/1.8=68, 3.0/437=66, 2.9/4109=51...(35) HA GLN 101 + QG GLN 105 OK 33 71 58 80 2.8-7.7 4.8/4097=30, 516/1215=21, 5.4/1588=18, ~1229=14...(11) HA GLN 101 - HG2 GLN 401 far 5 100 5 - 4.3-77.0 HA GLN 101 - QG GLN 405 far 0 71 0 - 5.7-56.0 Violated in 1 structures by 0.01 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 2.1-3.2 3.2=100 HB2 SER 79 - QG2 VAL 77 far 4 83 5 - 3.5-8.4 HA SER 79 - QG2 VAL 77 far 2 83 3 - 3.8-7.1 HB2 SER 79 - QG2 VAL 377 far 0 83 0 - 7.8-29.8 HA SER 79 - QG2 VAL 377 far 0 83 0 - 9.3-28.1 Violated in 1 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 1 out of 12 assignments used, quality = 0.98: * HA VAL 77 + QG1 VAL 77 OK 98 100 100 98 2.0-2.3 3.2=81, 3.0/2763=36, 265/2.1=32, 3.6/2764=28...(15) HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 5.1-9.8 HA SER 79 - QG1 VAL 77 far 0 83 0 - 6.0-8.1 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.8-9.4 HA VAL 77 - QG1 VAL 88 far 0 100 0 - 7.2-16.0 HB2 SER 79 - QG1 VAL 377 far 0 83 0 - 7.5-29.8 HB2 SER 79 - QG1 VAL 88 far 0 82 0 - 8.3-14.9 HA2 GLY 57 - QG1 VAL 388 far 0 100 0 - 8.7-38.4 HA2 GLY 57 - QG1 VAL 88 far 0 100 0 - 8.9-12.7 HA SER 79 - QG1 VAL 88 far 0 82 0 - 9.4-13.6 HA SER 79 - QG1 VAL 377 far 0 83 0 - 9.5-28.0 HA PRO 126 - QG1 VAL 88 far 0 95 0 - 9.9-23.1 Violated in 1 structures by 0.01 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-3.2 3.2=96, 3.0/1121=48, 88/294=33, 95/316=28...(17) HD3 PRO 40 - QG2 VAL 388 far 0 81 0 - 7.0-28.2 Violated in 2 structures by 0.00 A. Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-3.1 3.2=100 HD3 PRO 40 - QG1 VAL 77 far 2 80 3 - 4.3-18.0 HD3 PRO 40 - QG1 VAL 377 far 0 80 0 - 6.5-30.1 HA VAL 88 - QG1 VAL 77 far 0 100 0 - 8.2-17.5 HD3 PRO 40 - QG1 VAL 388 far 0 81 0 - 8.4-26.5 HA VAL 88 - QG1 VAL 377 far 0 100 0 - 8.8-33.4 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 19 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.0-2.6 2.3=100 HA3 GLY 110 - QQG VAL 104 far 6 78 8 - 1.9-8.8 HA2 GLY 94 - QQG VAL 404 far 2 98 3 - 2.6-24.8 HD3 PRO 112 - QQG VAL 104 far 2 98 3 - 4.2-8.4 HA2 GLY 94 - QQG VAL 104 far 0 98 0 - 4.8-9.5 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 4.9-8.5 HA VAL 104 - QQG VAL 404 far 0 100 0 - 5.2-25.2 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 5.3-10.6 HA GLU 113 - QQG VAL 104 far 0 100 0 - 5.4-9.6 HD2 PRO 97 - QQG VAL 404 far 0 81 0 - 6.4-29.4 HA LYS 80 - QQG VAL 104 far 0 99 0 - 6.5-21.0 HA LEU 62 - QQG VAL 104 far 0 90 0 - 6.9-14.6 HA GLU 113 - QQG VAL 404 far 0 100 0 - 8.5-24.9 HA ARG 66 - QQG VAL 104 far 0 100 0 - 8.6-17.7 HA3 GLY 110 - QQG VAL 404 far 0 78 0 - 8.7-23.4 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 9.0-15.3 HD2 PRO 126 - QQG VAL 404 far 0 71 0 - 9.1-30.6 HA LEU 62 - QQG VAL 404 far 0 90 0 - 9.8-23.8 HD3 PRO 112 - QQG VAL 404 far 0 98 0 - 9.8-22.2 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 16 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.3-2.5 3.0=100 HA PRO 112 + HB3 PHE 92 OK 75 95 90 88 3.1-19.4 108/2.4=37, 385/1.8=33, 3746/3237=24, 111/4.4=18...(10) HA ARG 46 + HB3 PHE 47 OK 41 60 73 96 5.5-5.7 3.6/675=60, 3.0/662=45, 5.9=35, ~658=25...(11) HA PRO 112 - HB3 PHE 392 far 9 95 10 - 3.8-65.2 HB3 SER 111 - HB3 PHE 92 far 2 100 3 - 4.0-22.1 HA GLN 91 - HB3 PHE 47 far 1 43 3 - 5.6-8.9 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.7-6.0 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 6.8-10.8 HA GLN 105 - HB3 PHE 392 far 0 85 0 - 8.1-66.5 HB3 SER 111 - HB3 PHE 392 far 0 100 0 - 8.2-62.4 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 8.6-11.3 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 8.7-17.6 HD2 PRO 75 - HB3 PHE 47 far 0 64 0 - 8.9-15.7 QA GLY 121 - HB3 PHE 92 far 0 90 0 - 9.3-14.3 HA GLN 91 - HB3 PHE 392 far 0 76 0 - 9.4-65.8 QA GLY 127 - HB3 PHE 92 far 0 71 0 - 9.5-26.4 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 2 assignments used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.5-4.0 4.1=100 HA MET 83 - HG3 MET 383 far 0 100 0 - 8.0-60.8 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 2 assignments used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-3.7 4.1=100 HA MET 83 - HG2 MET 383 far 0 100 0 - 7.8-62.1 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 2 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 0 100 0 - 6.3-61.1 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 6 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 lone 2 39 53 7 2.8-6.5 2952/2971=2, 2965/3.0=2, 2945/311=2 HB3 LEU 87 - HA MET 83 far 0 68 0 - 5.9-9.6 HB3 MET 83 - HA MET 383 far 0 100 0 - 6.3-61.1 QB GLN 91 - HA MET 83 far 0 81 0 - 9.4-11.4 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 7 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 2.2-3.2 111=81, 110/2.1=70, 3.0/1773=33, 3.6/827=25...(18) HA GLU 53 + QG2 THR 56 OK 27 83 38 86 3.9-5.0 3.3/2078=27, 3.0/2081=25, 3.0/2082=20, ~2101=14...(17) HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.9-5.7 HA ALA 55 - QG2 THR 356 far 0 68 0 - 6.3-48.0 HA GLU 53 - QG2 THR 356 far 0 83 0 - 7.0-49.9 HA ALA 117 - QG2 THR 56 far 0 96 0 - 7.5-14.7 HA ALA 117 - QG2 THR 356 far 0 96 0 - 9.7-38.2 Violated in 20 structures by 0.20 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 7 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-4.9 285=100, 741/2.5=78, 731/1.8=76, 3.0/2868=74...(20) HA3 GLY 110 - HE2 LYS 80 far 0 60 0 - 6.3-36.5 HA GLU 113 - HE2 LYS 80 far 0 99 0 - 7.2-33.8 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 7.4-15.1 HA LEU 84 - HE2 LYS 80 far 0 65 0 - 8.6-10.7 HD3 PRO 112 - HE2 LYS 80 far 0 90 0 - 9.4-36.4 HA GLU 113 - HE2 LYS 380 far 0 99 0 - 9.7-58.8 Violated in 6 structures by 0.02 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 ?HB3 LEU 73 - HA LYS 80 poor 14 63 23 - 4.3-9.6 HG3 ARG 78 - HA LYS 80 far 11 85 13 - 4.8-9.8 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-4.2 3.9=87, 1.8/283=74, 2.5/741=51, 1041/2.9=41...(11) ?HB3 LEU 73 - HA LYS 80 far 17 97 18 - 4.3-9.6 Violated in 7 structures by 0.12 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.9-5.0 1.8/285=82, 2.5/741=80, 2864/3.0=76, 2872/3.0=75...(16) Violated in 3 structures by 0.02 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 10 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.3-4.2 3.9=100 HA ARG 66 - HG3 LYS 80 far 12 97 13 - 5.0-16.9 HA GLU 113 - HG3 LYS 80 far 2 99 3 - 5.5-31.0 HA3 GLY 110 - HG3 LYS 80 far 2 60 3 - 4.6-33.6 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 5.8-11.9 HD3 PRO 112 - HG3 LYS 80 far 0 90 0 - 7.0-33.2 HD3 PRO 112 - HG3 LYS 380 far 0 90 0 - 7.9-58.6 HA LEU 62 - HG3 LYS 80 far 0 98 0 - 8.1-22.3 HA VAL 104 - HG3 LYS 80 far 0 99 0 - 8.2-30.1 HA GLU 113 - HG3 LYS 380 far 0 99 0 - 8.2-56.6 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 10 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.6 3.9=100 HA ARG 66 - HG2 LYS 80 far 15 97 15 - 5.2-16.4 HA LEU 84 - HG2 LYS 80 far 5 65 8 - 5.2-11.9 HA3 GLY 110 - HG2 LYS 80 far 2 60 3 - 4.4-32.9 HA GLU 113 - HG2 LYS 80 far 0 99 0 - 6.1-30.0 HD3 PRO 112 - HG2 LYS 380 far 0 90 0 - 6.7-57.0 HD3 PRO 112 - HG2 LYS 80 far 0 90 0 - 7.0-32.8 HA GLU 113 - HG2 LYS 380 far 0 99 0 - 7.9-55.1 HA LEU 62 - HG2 LYS 80 far 0 98 0 - 8.0-22.1 HA VAL 104 - HG2 LYS 80 far 0 99 0 - 8.1-29.1 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 2.2-2.9 3.0=100 HA ARG 66 - HB3 LYS 80 far 7 97 8 - 5.2-14.4 HA LEU 84 - HB3 LYS 80 far 5 65 8 - 5.4-9.9 HA3 GLY 110 - HB3 LYS 80 far 2 60 3 - 2.5-34.5 HD3 PRO 112 - HB3 LYS 80 far 0 90 0 - 6.8-34.1 HA GLU 113 - HB3 LYS 80 far 0 99 0 - 7.0-30.2 HD3 PRO 112 - HB3 LYS 380 far 0 90 0 - 7.5-58.0 HA LEU 62 - HB3 LYS 80 far 0 98 0 - 8.3-20.0 HA VAL 104 - HB3 LYS 80 far 0 99 0 - 8.4-30.5 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 9 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.6-3.0 3.0=100 HA3 GLY 110 - HB2 LYS 80 far 2 60 3 - 4.0-35.7 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 6.8-10.6 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 6.9-15.6 HA GLU 113 - HB2 LYS 80 far 0 99 0 - 8.3-31.8 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 8.5-35.4 HD3 PRO 112 - HB2 LYS 380 far 0 90 0 - 9.0-57.8 HA VAL 104 - HB2 LYS 80 far 0 99 0 - 9.9-31.6 HA LEU 62 - HB2 LYS 80 far 0 98 0 - 9.9-20.2 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 11 assignments used, quality = 1.00: * HA LYS 80 + QD LYS 80 OK 100 100 100 100 1.9-4.5 4.4=98, 3.0/289=83, 730/2.5=80, 283/2.5=80...(19) HA GLU 113 - QD LYS 80 far 2 99 3 - 5.1-28.6 HA ARG 66 - QD LYS 80 far 2 97 3 - 4.7-14.1 HA3 GLY 110 - QD LYS 80 far 2 60 3 - 5.6-30.4 HA LEU 84 - QD LYS 80 far 0 65 0 - 6.1-9.1 HA GLU 113 - QD LYS 380 far 0 99 0 - 6.6-39.4 HD3 PRO 112 - QD LYS 80 far 0 90 0 - 6.6-30.4 HD3 PRO 112 - QD LYS 380 far 0 90 0 - 7.8-41.1 HA LEU 62 - QD LYS 80 far 0 98 0 - 7.9-18.3 HA VAL 104 - QD LYS 80 far 0 99 0 - 9.0-25.5 HA3 GLY 110 - QD LYS 380 far 0 60 0 - 10.0-39.9 Violated in 2 structures by 0.01 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.9-5.0 731=100, 285/1.8=93, 741/2.5=90, 3.0/2864=86...(16) HA3 GLY 110 - HE3 LYS 80 far 2 60 3 - 5.7-35.8 HA ARG 66 - HE3 LYS 80 far 0 97 0 - 7.9-16.3 HA GLU 113 - HE3 LYS 80 far 0 99 0 - 8.1-33.1 HA LEU 84 - HE3 LYS 80 far 0 65 0 - 8.6-11.8 HA GLU 113 - HE3 LYS 380 far 0 99 0 - 9.4-57.8 HD3 PRO 112 - HE3 LYS 80 far 0 90 0 - 10.0-35.3 Violated in 0 structures by 0.00 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-2.9 3.0=100 HG LEU 62 + HA LEU 62 OK 82 82 100 99 2.7-3.5 884/3.0=57, 4.3=49, 2.1/147=42, 150/3.0=30...(18) QB ALA 115 - HA LEU 62 far 0 71 0 - 4.9-17.8 QB ALA 115 - HA LEU 362 far 0 71 0 - 5.3-37.6 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 3 out of 14 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-2.9 3.0=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.4-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 53 65 98 84 1.8-4.4 3.2/1958=34, 3.9/759=30, 2.1/748=24, 6.2/673=13...(13) QB LEU 84 - HA LEU 62 far 0 83 0 - 5.6-9.0 HB2 LEU 86 - HA LEU 345 far 0 98 0 - 5.8-63.5 HG LEU 89 - HA LEU 62 far 0 54 0 - 6.2-11.3 HB2 LEU 86 - HA LEU 45 far 0 98 0 - 7.1-14.7 HG LEU 89 - HA LEU 345 far 0 73 0 - 7.2-57.1 HG2 ARG 70 - HA LEU 62 far 0 76 0 - 7.7-13.3 QD LYS 80 - HA LEU 62 far 0 72 0 - 7.9-18.3 QE MET 83 - HA LEU 345 far 0 87 0 - 8.1-36.3 QE MET 83 - HA LEU 62 far 0 66 0 - 9.3-13.7 HG3 PRO 109 - HA LEU 62 far 0 80 0 - 9.3-22.6 QE MET 83 - HA LEU 45 far 0 87 0 - 9.5-15.1 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 12 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.5-4.2 3.7=95, 2.1/764=85, 2.1/761=66, 1949/2.9=55...(23) QG ARG 48 + HA LEU 45 OK 83 100 98 85 1.9-4.7 747/1958=36, 4.3/759=32, 2.1/747=17, 6.5/673=15...(13) QG ARG 66 - HA LEU 62 poor 19 54 70 49 1.9-6.3 2418/5.4=10, 4.3/211=9, 2.1/185=8, 6.7/2369=6...(11) QB ALA 95 - HA LEU 62 far 0 82 0 - 5.4-7.0 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.3-6.7 QB ALA 43 - HA LEU 345 far 0 99 0 - 7.4-40.6 HG2 LYS 80 - HA LEU 62 far 0 80 0 - 8.0-22.1 QB ALA 95 - HA LEU 45 far 0 100 0 - 8.0-11.0 QG ARG 74 - HA LEU 345 far 0 60 0 - 9.5-46.7 QG ARG 48 - HA LEU 62 far 0 82 0 - 9.7-12.1 QG ARG 48 - HA LEU 362 far 0 82 0 - 9.7-49.4 QG ARG 74 - HA LEU 45 far 0 60 0 - 9.7-17.0 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 6 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-4.1 761=100, 2.1/764=89, 1939/3.0=70, 688/2.9=55...(21) QD1 LEU 89 - HA LEU 345 far 2 100 3 - 4.7-31.2 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 6.0-9.4 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 6.9-10.2 HG LEU 73 - HA LEU 345 far 0 63 0 - 9.6-67.5 HG LEU 73 - HA LEU 45 far 0 63 0 - 9.7-13.0 Violated in 15 structures by 0.17 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 1.9-3.5 764=100, 2.1/761=49, 1942/3.0=40, 1944/3.0=26...(23) QD1 LEU 65 + HA LEU 62 OK 45 54 100 84 1.6-2.9 906/3.6=22, 2361/4.0=22, 2.1/2369=16, 1598/4.6=14...(17) QD2 LEU 89 - HA LEU 62 far 2 79 3 - 4.4-9.1 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 5.2-10.1 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 5.6-9.6 QD1 LEU 87 - HA LEU 345 far 0 97 0 - 6.9-39.6 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 7.1-10.9 QD2 LEU 89 - HA LEU 345 far 0 99 0 - 7.2-31.5 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 8.6-11.4 QD1 LEU 84 - HA LEU 345 far 0 97 0 - 9.5-37.7 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.6-2.9 3.0=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.4-3.0 3.0=100 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 7.7-10.7 HA LEU 84 - HB2 LEU 62 far 0 100 0 - 9.1-11.9 HA LYS 80 - HB2 LEU 62 far 0 65 0 - 9.8-20.7 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 758 from c13no.peaks (3.76, 1.61, 27.30 ppm; 3.97 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.5-4.2 3.7=100 HA LYS 80 - QG ARG 74 far 1 32 3 - 3.0-12.4 HA LEU 84 - QG ARG 74 far 0 60 0 - 5.5-10.3 HA LEU 45 - QG ARG 374 far 0 60 0 - 9.5-46.7 HA3 GLY 94 - HG LEU 45 far 0 99 0 - 9.6-16.0 HA3 GLY 94 - QG ARG 74 far 0 58 0 - 9.7-21.2 HA LEU 84 - QG ARG 374 far 0 60 0 - 9.7-37.0 HA LEU 45 - QG ARG 74 far 0 60 0 - 9.7-17.0 Violated in 1 structures by 0.01 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 13 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-4.1 749=95, 764/2.1=88, 3.0/1939=68, 2.9/688=54...(21) HA LEU 84 - QD1 LEU 89 far 3 61 5 - 4.5-8.7 HA LEU 93 - QD1 LEU 89 far 3 56 5 - 4.7-8.4 HA LEU 45 - QD1 LEU 389 far 2 61 3 - 4.7-31.2 HA LYS 80 - QD1 LEU 89 far 1 33 3 - 2.9-13.7 HA3 GLY 94 - QD1 LEU 389 far 0 59 0 - 5.6-39.3 HA3 GLY 94 - QD1 LEU 89 far 0 59 0 - 6.0-10.4 HA2 GLY 94 - QD1 LEU 89 far 0 36 0 - 6.3-10.6 HA2 GLY 94 - QD1 LEU 389 far 0 36 0 - 6.4-40.5 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 6.9-10.2 HA LEU 84 - QD1 LEU 45 far 0 100 0 - 9.3-14.1 HA LEU 93 - QD1 LEU 389 far 0 56 0 - 9.7-39.2 HA3 GLY 94 - QD1 LEU 45 far 0 99 0 - 9.7-14.7 Violated in 18 structures by 0.22 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 13 assignments used, quality = 0.99: * HA LEU 45 + QD2 LEU 45 OK 99 100 100 99 1.9-3.5 750=54, 761/2.1=41, 3.0/1942=34, 3.0/1944=22...(23) HA LEU 93 - QD2 LEU 89 far 5 94 5 - 4.0-7.5 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 4.4-9.1 HA2 GLY 94 - QD2 LEU 89 far 0 67 0 - 4.7-9.5 HA LYS 80 - QD2 LEU 89 far 0 62 0 - 5.1-13.9 HA3 GLY 94 - QD2 LEU 89 far 0 97 0 - 5.4-9.2 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 5.8-8.9 HA3 GLY 94 - QD2 LEU 389 far 0 97 0 - 6.0-37.2 HA2 GLY 94 - QD2 LEU 389 far 0 67 0 - 6.5-38.5 HA LEU 45 - QD2 LEU 389 far 0 98 0 - 7.2-31.5 HA3 GLY 94 - QD2 LEU 45 far 0 99 0 - 7.7-13.0 HA2 GLY 94 - QD2 LEU 45 far 0 71 0 - 8.8-14.4 HA LEU 84 - QD2 LEU 345 far 0 100 0 - 9.3-38.4 Violated in 10 structures by 0.12 A. Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 113 + HB3 LEU 62 OK 50 89 60 94 3.1-23.5 3837/3.1=51, 3836/3.1=28, ~1274=23, ~1275=23...(13) HD3 PRO 112 - HB3 LEU 62 poor 18 71 25 - 4.8-25.1 HA GLU 113 - HB3 LEU 362 far 9 89 10 - 4.5-62.3 HA ARG 66 - HB3 LEU 62 far 8 85 10 - 4.7-8.7 HD3 PRO 112 - HB3 LEU 362 far 2 71 3 - 5.0-63.8 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 6.7-10.5 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 7.5-11.7 HA LYS 80 - HB3 LEU 62 far 0 98 0 - 8.5-20.2 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.1-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 771 from c13no.peaks (1.39, 1.39, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 62 + HG LEU 62 OK 100 100 - 100 Peak 772 from c13no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from c13no.peaks (0.29, 0.29, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 Peak 777 from c13no.peaks (3.78, 1.39, 26.98 ppm; 4.44 A): 3 out of 13 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.7-3.5 4.3=100 HA GLU 113 + HG LEU 62 OK 48 89 55 99 2.0-21.3 3837/2.1=74, 3836/2.1=41, ~1274=39, ~1275=37...(15) HD3 PRO 112 + HG LEU 62 OK 21 71 30 100 4.8-23.1 ~3747=50, ~2266=47, ~3748=46, ~3752=44...(23) HA GLU 113 - HG LEU 362 far 4 89 5 - 4.1-63.2 HA ARG 66 - HG LEU 62 far 2 85 3 - 5.3-9.1 HD3 PRO 112 - HG LEU 362 far 2 71 3 - 5.8-65.0 HA LEU 93 - HG LEU 62 far 0 60 0 - 6.7-10.0 HA LEU 84 - HG LEU 62 far 0 87 0 - 7.7-11.5 HA2 GLY 94 - HG LEU 362 far 0 99 0 - 8.2-69.3 HA3 GLY 94 - HG LEU 362 far 0 73 0 - 8.8-68.1 HA LYS 80 - HG LEU 62 far 0 98 0 - 9.5-18.2 HA VAL 104 - HG LEU 62 far 0 90 0 - 9.6-19.3 HA3 GLY 94 - HG LEU 62 far 0 73 0 - 10.0-12.5 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 16 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 3.2-4.0 4.0=75, 147/2.1=71, 3.0/889=51, 145/2.1=40...(24) HA GLU 113 + QD1 LEU 62 OK 80 89 90 100 1.6-18.9 3837=67, 3842/1619=47, 2.9/1274=39, 3.6/3835=32...(24) HD3 PRO 112 + QD1 LEU 62 OK 39 71 55 100 4.3-18.8 3.0/3791=44, 3.0/3792=41, 2.3/3748=38, 2.3/3750=33...(22) HA GLU 113 - QD1 LEU 362 far 9 89 10 - 1.9-37.3 HA ARG 66 - QD1 LEU 62 far 6 85 8 - 4.3-8.1 HD3 PRO 112 - QD1 LEU 362 far 5 71 8 - 4.9-35.8 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 6.1-7.5 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 6.7-10.4 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 6.8-15.7 HA2 GLY 94 - QD1 LEU 362 far 0 99 0 - 7.7-39.3 HA VAL 104 - QD1 LEU 362 far 0 90 0 - 8.0-39.1 HA3 GLY 94 - QD1 LEU 362 far 0 73 0 - 8.4-38.3 HA LYS 80 - QD1 LEU 62 far 0 98 0 - 8.6-15.7 HA3 GLY 94 - QD1 LEU 62 far 0 73 0 - 9.3-10.5 HA LEU 93 - QD1 LEU 362 far 0 60 0 - 9.4-40.2 HA2 GLY 94 - QD1 LEU 62 far 0 99 0 - 9.5-10.8 Violated in 2 structures by 0.03 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 3 out of 15 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.5-2.4 147=73, 3.0/888=41, 145/2.1=32, 3.6/904=27...(29) HD3 PRO 112 + QD2 LEU 62 OK 42 71 60 98 2.9-20.8 3.0/2266=43, 2.3/3747=39, 3.0/3751=32, 3.6/3746=28...(22) HA GLU 113 + QD2 LEU 62 OK 28 89 33 98 3.6-17.3 3837/2.1=40, 3842/1618=32, 2.9/1275=25, 3836=21...(22) HA ARG 66 - QD2 LEU 62 far 8 85 10 - 3.6-6.2 HD3 PRO 112 - QD2 LEU 362 far 5 71 8 - 3.8-36.5 HA GLU 113 - QD2 LEU 362 far 4 89 5 - 4.2-35.3 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 5.4-6.7 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 6.3-8.0 HA3 GLY 94 - QD2 LEU 62 far 0 73 0 - 7.6-8.8 HA2 GLY 94 - QD2 LEU 362 far 0 99 0 - 8.0-40.6 HA VAL 104 - QD2 LEU 62 far 0 90 0 - 8.1-17.0 HA3 GLY 94 - QD2 LEU 362 far 0 73 0 - 8.1-39.6 HA2 GLY 94 - QD2 LEU 62 far 0 99 0 - 8.2-9.4 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 8.5-14.7 HA VAL 104 - QD2 LEU 362 far 0 90 0 - 8.8-37.4 Violated in 0 structures by 0.00 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 1 out of 17 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.5-3.2 3.1=100 QB LEU 84 - QD2 LEU 62 poor 13 100 30 42 4.5-6.3 2998/2262=18, 2939=11, 3138/3141=10, 3015/1124=9 HG LEU 89 - QD2 LEU 62 far 10 81 13 - 3.2-7.5 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 5.6-17.8 QE MET 83 - QD2 LEU 62 far 0 81 0 - 6.0-11.3 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 6.0-37.7 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 6.1-12.0 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 6.5-13.9 HB2 ARG 108 - QD2 LEU 62 far 0 97 0 - 7.9-19.8 HG3 ARG 123 - QD2 LEU 62 far 0 100 0 - 7.9-13.9 HG3 ARG 103 - QD2 LEU 62 far 0 98 0 - 8.1-16.0 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 8.1-10.6 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 9.3-38.2 HG3 ARG 103 - QD2 LEU 362 far 0 98 0 - 9.7-38.6 HB2 ARG 108 - QD2 LEU 362 far 0 97 0 - 9.7-34.6 HG2 ARG 78 - QD2 LEU 62 far 0 90 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 784 from c13no.peaks (0.98, 0.98, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 65 + HG LEU 65 OK 100 100 - 100 Peak 785 from c13no.peaks (3.92, 0.98, 27.31 ppm; 4.60 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.5-3.8 4.3=100 HA LEU 89 - HG LEU 65 far 15 87 18 - 5.1-9.2 HA ALA 116 - HG LEU 65 far 0 99 0 - 7.7-17.7 HD2 PRO 98 - HG LEU 365 far 0 83 0 - 8.8-75.1 HA ALA 116 - HG LEU 365 far 0 99 0 - 9.1-62.5 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 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 - 8.4-13.1 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 8 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.4-4.1 3.7=100 HA LEU 89 + QD1 LEU 65 OK 60 87 78 89 3.2-6.1 3.0/1132=36, 3177/2361=33, 365=20, 3168/3234=18...(12) HA ALA 116 - QD1 LEU 65 far 0 99 0 - 5.4-13.3 HD2 PRO 98 - QD1 LEU 365 far 0 83 0 - 5.6-46.1 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 6.5-35.7 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 7.4-15.7 HA ALA 115 - QD1 LEU 365 far 0 85 0 - 7.4-35.2 QD PRO 38 - QD1 LEU 365 far 0 97 0 - 9.9-15.5 Violated in 5 structures by 0.01 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.8-3.8 168=87, 3.0/937=45, 2386/2404=31, 3.6/947=30...(18) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 5.1-7.9 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 5.9-13.1 HD2 PRO 98 - QD2 LEU 365 far 0 83 0 - 6.2-46.0 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 7.8-35.6 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 9.0-15.9 HA ALA 115 - QD2 LEU 365 far 0 85 0 - 9.4-35.2 HA LEU 89 - QD2 LEU 365 far 0 87 0 - 9.5-37.4 QD PRO 38 - QD2 LEU 365 far 0 97 0 - 9.8-17.3 Violated in 3 structures by 0.05 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-2.9 3.0=100 HA ALA 43 + HB3 LEU 68 OK 61 83 78 95 3.2-9.1 1582/3.1=54, ~1633=44, ~2504=39, ~1528=35...(9) HA3 GLY 39 - HB3 LEU 368 far 2 100 3 - 4.0-65.7 HA3 GLY 39 - HB3 LEU 68 far 0 100 0 - 6.5-15.8 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 7.6-12.3 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 12 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.7-4.2 194=100, 196/2.1=82, 195/2.1=73, 3.0/2528=53...(14) HA3 GLY 39 + QG PRO 38 OK 97 99 100 98 3.7-4.8 1504/1526=39, 1503/2.2=37, ~640=36, 5.3/3=32...(15) HA ALA 43 + HG LEU 68 OK 39 83 50 94 3.3-8.4 2.1/1528=51, 1582/2.1=48, ~1633=40, ~2504=38...(7) HA ALA 42 - QG PRO 38 far 12 97 13 - 4.1-9.1 HA ALA 43 - QG PRO 38 far 8 81 10 - 4.2-11.6 HA3 GLY 39 - HG LEU 368 far 0 100 0 - 5.5-64.0 HA LEU 68 - QG PRO 38 far 0 99 0 - 5.6-16.5 HA ALA 43 - QG PRO 338 far 0 81 0 - 6.1-50.1 HA LEU 68 - QG PRO 338 far 0 99 0 - 7.2-48.1 HA ALA 42 - HG LEU 68 far 0 99 0 - 7.6-12.0 HA3 GLY 39 - HG LEU 68 far 0 100 0 - 9.4-17.0 HA ALA 42 - QG PRO 338 far 0 97 0 - 9.5-52.0 Violated in 1 structures by 0.01 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 6 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 3.0-4.1 3.9=100 HA ALA 43 + QD1 LEU 68 OK 35 83 45 95 3.8-8.9 1582/2.1=55, ~1633=46, ~2504=43, ~1528=36...(10) HA3 GLY 39 - QD1 LEU 368 far 2 100 3 - 5.5-37.1 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 6.6-10.9 HA3 GLY 39 - QD1 LEU 68 far 0 100 0 - 7.2-14.7 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 2 out of 6 assignments used, quality = 0.99: * HA LEU 68 + QD2 LEU 68 OK 99 100 100 99 1.7-3.6 196=73, 195/2.1=43, 194/2.1=41, 3.0/970=37...(18) HA ALA 43 + QD2 LEU 68 OK 24 83 38 78 2.8-7.9 2.1/2504=40, 1582=26, ~1528=17, 806/2.1=9...(10) HA3 GLY 39 - QD2 LEU 368 far 0 100 0 - 5.1-35.0 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 5.9-10.7 HA3 GLY 39 - QD2 LEU 68 far 0 100 0 - 6.7-13.5 HA GLU 85 - QD2 LEU 68 far 0 99 0 - 7.4-12.5 Violated in 8 structures by 0.17 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 4 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.4-3.8 3.7=85, 2.5/321=80, 816/2.1=54, 3.0/3022=54...(13) HA LYS 80 + HG LEU 84 OK 21 65 45 71 2.2-9.2 816/2.1=26, ~2860=22, ~2849=21, 387/3022=16...(8) HA LEU 62 - HG LEU 84 far 0 87 0 - 6.3-12.3 HA LEU 93 - HG LEU 84 far 0 97 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 815 from c13no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 816 from c13no.peaks (3.76, 0.74, 25.37 ppm; 2.95 A): 2 out of 6 assignments used, quality = 0.99: * HA LEU 84 + QD1 LEU 84 OK 97 100 100 97 1.7-3.5 4.0=41, 3.0/3025=41, 812/2.1=39, 3.6/3024=26...(19) HA LYS 80 + QD1 LEU 84 OK 46 65 83 86 1.6-6.2 1639/1636=26, 3.0/2860=23, 3.6/1046=22, 3.0/2849=21...(14) HA LEU 62 - QD1 LEU 84 far 0 87 0 - 7.1-10.9 HA LEU 93 - QD1 LEU 84 far 0 97 0 - 8.9-14.7 HA LEU 84 - QD1 LEU 384 far 0 100 0 - 9.4-32.4 HA LEU 45 - QD1 LEU 384 far 0 100 0 - 9.5-37.7 Violated in 0 structures by 0.00 A. Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100 Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-3.0 2.9=100 HA GLU 76 - HB3 LEU 86 far 0 100 0 - 6.1-16.4 HA GLU 76 - HB3 LEU 386 far 0 100 0 - 7.1-60.2 HA2 GLY 39 - HB3 LEU 86 far 0 81 0 - 9.6-18.0 HA3 GLY 57 - HB3 LEU 386 far 0 87 0 - 9.8-65.2 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 2.5-4.1 3.6=100 HA GLU 76 - QD1 LEU 86 far 7 100 8 - 3.7-12.5 HA2 GLY 39 - QD1 LEU 86 far 0 81 0 - 6.0-14.6 HA GLU 76 - QD1 LEU 386 far 0 100 0 - 6.0-31.9 HA2 GLY 39 - QD1 LEU 386 far 0 81 0 - 8.0-26.6 HA LEU 86 - QD1 LEU 386 far 0 100 0 - 8.2-35.7 HA GLU 67 - QD1 LEU 86 far 0 78 0 - 9.7-13.0 Violated in 4 structures by 0.02 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 16 assignments used, quality = 0.96: * HA LEU 86 + QD2 LEU 86 OK 96 100 100 96 2.8-4.1 339=53, 337/2.1=36, 3.0/3077=35, ~342=18...(15) HA ARG 103 - QD2 LEU 122 far 4 75 5 - 3.6-11.9 HA LEU 118 - QD2 LEU 422 far 2 78 3 - 3.7-46.6 HA LEU 118 - QD2 LEU 122 far 2 78 3 - 4.2-7.9 HA ARG 103 - QD2 LEU 422 far 0 75 0 - 5.2-50.7 HA GLU 76 - QD2 LEU 86 far 0 100 0 - 5.5-13.6 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 5.9-12.5 HA2 GLY 39 - QD2 LEU 86 far 0 81 0 - 6.0-13.3 HA LEU 86 - QD2 LEU 386 far 0 100 0 - 6.9-36.3 HA LEU 86 - QD2 LEU 122 far 0 78 0 - 7.3-21.5 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 7.5-12.0 HA3 GLY 57 - QD2 LEU 386 far 0 87 0 - 7.6-35.8 HA3 GLY 57 - QD2 LEU 122 far 0 62 0 - 7.8-14.7 HA GLU 76 - QD2 LEU 386 far 0 100 0 - 8.6-31.0 HA PRO 98 - QD2 LEU 422 far 0 40 0 - 9.2-49.8 HA2 GLY 39 - QD2 LEU 386 far 0 81 0 - 9.3-27.6 Violated in 19 structures by 0.66 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 4 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 386 far 2 90 3 - 1.9-60.7 ?HB3 LEU 73 - HG LEU 86 far 2 90 3 - 4.1-9.0 QD1 LEU 86 - HG LEU 386 far 0 100 0 - 5.2-34.7 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 20 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.2-4.1 3.6=97, 827/2.1=84, 2.9/342=71, 3.0/3075=57...(16) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.4-3.9 3.8=88, 3544/1.8=71, 445/2.5=55, 3.0/448=44...(17) HA LEU 118 - HG2 ARG 103 poor 5 65 33 21 3.5-9.4 3541/3.0=6, ~540=5, 3552/2.5=5, 3544/1.8=4 HA3 GLY 57 - HG2 ARG 123 far 2 73 3 - 4.8-18.2 HA LEU 118 - HG2 ARG 423 far 0 90 0 - 5.5-76.1 HA3 GLY 57 - HG2 ARG 423 far 0 73 0 - 6.2-74.9 HA ARG 103 - HG2 ARG 403 far 0 62 0 - 6.4-76.0 HA PRO 98 - HG2 ARG 403 far 0 32 0 - 6.4-74.9 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 6.5-14.4 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 6.6-10.1 HA GLU 76 - HG LEU 86 far 0 100 0 - 6.7-15.9 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 6.8-11.5 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 7.5-14.0 HA2 GLY 39 - HG LEU 86 far 0 81 0 - 8.2-17.8 HA3 GLY 57 - HG2 ARG 103 far 0 50 0 - 8.2-19.7 HA GLU 76 - HG LEU 386 far 0 100 0 - 8.6-59.0 HA ARG 103 - HG2 ARG 423 far 0 87 0 - 8.7-81.2 HA LEU 86 - HG LEU 386 far 0 100 0 - 8.9-63.1 HA LEU 86 - HG2 ARG 123 far 0 90 0 - 9.0-25.9 HA LEU 118 - HG2 ARG 403 far 0 65 0 - 9.2-73.7 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 HA LEU 87 - HB3 LEU 387 far 5 100 5 - 4.8-64.0 HA PRO 38 - HB3 LEU 87 far 2 68 3 - 4.7-19.3 HA GLU 41 - HB3 LEU 87 far 2 60 3 - 5.6-11.0 HA GLU 41 - HB3 LEU 387 far 0 60 0 - 8.9-61.0 HA ALA 95 - HB3 LEU 87 far 0 100 0 - 9.8-13.4 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 10 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 ?HB3 LEU 73 - HB3 LEU 87 far 5 95 5 - 3.6-9.4 QD1 LEU 87 - HB3 LEU 387 far 3 100 3 - 4.8-35.9 QD1 LEU 65 - HB3 LEU 87 far 2 93 3 - 4.7-7.4 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 5.2-8.1 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 5.4-9.1 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 6.5-10.9 QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 9.1-30.0 QD1 LEU 84 - HB3 LEU 387 far 0 100 0 - 9.8-35.6 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 10 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 QB GLN 91 + HA LEU 87 OK 49 100 93 53 1.7-5.8 5.4/3204=27, 6.1/407=25, 3218/3.9=10, ~3211=4 HB3 LEU 87 - HA LEU 387 far 5 100 5 - 4.8-64.0 QB GLN 91 - HA LEU 387 far 2 100 3 - 5.2-46.8 HB2 ARG 78 - HA LEU 87 far 0 95 0 - 7.6-17.2 HB3 MET 83 - HA LEU 87 far 0 68 0 - 7.9-11.1 HB3 ARG 108 - HA LEU 87 far 0 83 0 - 8.6-23.7 HB3 MET 83 - HA LEU 387 far 0 68 0 - 9.5-60.7 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 5 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.4-4.3 4.3=100 HA GLU 41 - HG LEU 87 far 3 60 5 - 5.0-12.8 HA LEU 87 - HG LEU 387 far 3 100 3 - 4.7-61.9 HA GLU 41 - HG LEU 387 far 0 60 0 - 7.0-59.4 HA PRO 38 - HG LEU 87 far 0 68 0 - 7.1-18.9 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-4.1 3.9=100 HA LEU 87 - QD1 LEU 387 far 5 100 5 - 5.5-34.8 HA GLU 41 - QD1 LEU 87 far 2 60 3 - 5.7-11.2 HA PRO 38 - QD1 LEU 87 far 0 68 0 - 6.4-15.4 HA GLU 41 - QD1 LEU 387 far 0 60 0 - 6.7-34.7 HA ALA 95 - QD1 LEU 87 far 0 100 0 - 9.9-13.1 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 7 assignments used, quality = 0.99: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 1.9-4.1 3.9=52, 348/2.1=48, 3.0/3091=43, 347/2.1=38...(17) HA LEU 87 - QD2 LEU 387 far 3 100 3 - 2.8-35.3 HA GLU 41 - QD2 LEU 87 far 2 60 3 - 4.6-10.3 HA PRO 38 - QD2 LEU 87 far 0 68 0 - 4.7-15.7 HA GLU 41 - QD2 LEU 387 far 0 60 0 - 6.9-32.7 HA ALA 95 - QD2 LEU 387 far 0 100 0 - 9.0-37.3 HA ALA 95 - QD2 LEU 87 far 0 100 0 - 9.6-12.9 Violated in 9 structures by 0.21 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 13 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.4-3.0 2.9=100 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 6.6-9.6 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 6.8-15.2 QA GLY 106 - HB3 LEU 89 far 0 90 0 - 7.1-18.8 HA GLN 59 - HB3 LEU 389 far 0 83 0 - 7.6-64.5 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 7.6-16.0 HA ALA 115 - HB3 LEU 389 far 0 100 0 - 8.1-60.7 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 9.2-12.6 QA GLY 106 - HB3 LEU 389 far 0 90 0 - 9.7-42.3 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.2-3.0 2.1/1781=56 QD2 LEU 93 - HB3 LEU 89 poor 11 87 28 47 3.8-8.2 3278/2.9=14, 3266/3.0=14, 369/1.8=11, ~3270=10...(7) QD1 LEU 45 - HB3 LEU 389 far 0 100 0 - 8.9-31.8 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 9.6-11.8 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 16 assignments used, quality = 0.95: * HA LEU 89 + QD2 LEU 89 OK 95 100 100 95 1.8-3.5 365=54, 2.9/3184=46, 859/2.1=44, 3.0/3198=25...(11) HA ALA 115 - QD2 LEU 89 far 15 100 15 - 3.7-14.1 HA ALA 115 - QD2 LEU 389 far 5 100 5 - 3.7-36.7 HA ALA 116 - QD2 LEU 89 far 2 97 3 - 3.0-13.3 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 5.3-15.2 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 6.1-12.2 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 6.2-9.9 HA ALA 116 - QD2 LEU 389 far 0 97 0 - 6.5-37.4 QA GLY 106 - QD2 LEU 389 far 0 90 0 - 6.8-21.0 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 7.0-11.9 HA GLN 59 - QD2 LEU 389 far 0 83 0 - 7.2-38.8 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 7.3-11.3 HA GLN 82 - QD2 LEU 345 far 0 85 0 - 7.3-33.5 QD PRO 38 - QD2 LEU 345 far 0 96 0 - 8.2-23.0 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 8.5-10.7 HA LEU 89 - QD2 LEU 345 far 0 98 0 - 9.8-34.9 Violated in 2 structures by 0.05 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 = 0.99: * HA LEU 89 + QD1 LEU 89 OK 99 100 100 99 2.0-4.0 856/2.1=84, 364=80, 3.0/3196=47, ~3184=34...(7) HA ALA 115 - QD1 LEU 89 far 5 100 5 - 4.5-13.9 HA GLN 82 - QD1 LEU 89 far 4 89 5 - 4.8-9.0 QD PRO 38 - QD1 LEU 45 far 1 58 3 - 5.0-10.7 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 5.5-13.7 QA GLY 106 - QD1 LEU 389 far 0 90 0 - 5.6-19.0 HA ALA 115 - QD1 LEU 389 far 0 100 0 - 5.8-34.4 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 5.8-15.7 HA GLN 59 - QD1 LEU 389 far 0 83 0 - 6.1-38.9 HA GLN 82 - QD1 LEU 345 far 0 48 0 - 8.4-31.3 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 8.5-12.1 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 8.7-12.2 HA ALA 116 - QD1 LEU 389 far 0 97 0 - 8.8-37.2 QD PRO 38 - QD1 LEU 345 far 0 58 0 - 8.9-23.9 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 9.3-12.2 HA LEU 65 - QD1 LEU 389 far 0 87 0 - 9.9-34.7 Violated in 13 structures by 0.15 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 11 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.5-3.8 3.7=100 HA ALA 116 - HG LEU 89 far 2 97 3 - 5.6-14.4 HA GLN 82 - HG LEU 89 far 2 89 3 - 6.0-12.0 HA ALA 115 - HG LEU 389 far 0 100 0 - 6.2-62.6 HA ALA 115 - HG LEU 89 far 0 100 0 - 6.2-15.0 HA GLN 59 - HG LEU 389 far 0 83 0 - 6.5-66.2 QA GLY 106 - HG LEU 89 far 0 90 0 - 7.4-19.2 HA LEU 65 - HG LEU 89 far 0 87 0 - 7.9-13.6 QA GLY 106 - HG LEU 389 far 0 90 0 - 8.9-43.9 HA GLN 59 - HG LEU 89 far 0 83 0 - 9.1-14.4 HA ALA 116 - HG LEU 389 far 0 97 0 - 9.9-64.7 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 10 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 86 - HA GLN 82 far 8 81 10 - 4.2-8.9 HB3 LEU 65 - HA LEU 89 far 2 90 3 - 4.5-9.4 HB3 LEU 62 - HA LEU 89 far 0 85 0 - 5.4-8.9 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 6.6-9.6 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 8.3-9.3 HB3 LEU 86 - HA GLN 382 far 0 81 0 - 9.6-60.8 HB3 LEU 62 - HA GLN 82 far 0 64 0 - 9.8-15.7 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 7 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 2.9=100 HA3 GLY 94 + HB3 LEU 93 OK 73 100 75 97 4.6-5.6 3.0/1178=50, ~1176=35, 3305/765=31, 392/1.8=31...(15) HA3 GLY 94 - HB3 LEU 393 far 2 100 3 - 3.1-69.5 HA LEU 84 - HB3 LEU 93 far 0 97 0 - 7.2-15.4 HA LEU 93 - HB3 LEU 393 far 0 100 0 - 7.3-72.7 HD3 PRO 126 - HB3 LEU 93 far 0 83 0 - 8.0-25.1 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 872 from c13no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 874 from c13no.peaks (3.75, 2.00, 27.63 ppm; 3.93 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.6-3.7 389=100, 881/2.1=85, 877/2.1=70, 3.0/3285=63...(18) HA LEU 84 - QG PRO 75 far 12 92 13 - 2.8-9.7 HA3 GLY 94 - HG LEU 93 far 2 100 3 - 3.6-7.2 HA3 GLY 94 - HG LEU 393 far 0 100 0 - 5.5-67.3 HA LEU 84 - QG PRO 375 far 0 92 0 - 6.4-42.5 HA LEU 84 - HG LEU 93 far 0 97 0 - 6.9-14.4 HA LEU 62 - HG LEU 93 far 0 60 0 - 7.8-11.4 HD3 PRO 126 - HG LEU 93 far 0 83 0 - 8.0-24.4 HA LEU 93 - HG LEU 393 far 0 100 0 - 8.9-71.0 HA LEU 62 - QG PRO 75 far 0 55 0 - 9.8-15.3 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 4 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 62 - HA LEU 93 far 0 73 0 - 6.7-10.0 HB3 LEU 93 - HA LEU 393 far 0 100 0 - 7.3-72.7 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 9.0-10.5 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 8 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.2-3.9 3.9=98, 881/2.1=86, 389/2.1=72, 2.9/3271=64...(22) HA3 GLY 94 - QD1 LEU 93 far 5 100 5 - 4.9-6.4 HA LEU 62 - QD1 LEU 93 far 2 60 3 - 5.3-10.1 HA3 GLY 94 - QD1 LEU 393 far 0 100 0 - 5.6-39.0 HD3 PRO 126 - QD1 LEU 93 far 0 83 0 - 5.9-21.0 HA LEU 93 - QD1 LEU 393 far 0 100 0 - 7.5-42.1 HA LEU 84 - QD1 LEU 93 far 0 97 0 - 7.6-13.4 HA LEU 45 - QD1 LEU 393 far 0 97 0 - 9.5-31.8 Violated in 1 structures by 0.01 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.7-2.4 391=97, 389/2.1=50, 877/2.1=48, 3332/3318=47...(22) HA3 GLY 94 - QD2 LEU 93 far 2 100 3 - 4.2-6.3 HA3 GLY 94 - QD2 LEU 393 far 2 100 3 - 4.5-39.1 HA LEU 84 - QD2 LEU 93 far 0 97 0 - 5.6-12.9 HD3 PRO 126 - QD2 LEU 93 far 0 83 0 - 5.6-19.1 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 6.0-9.4 HA LEU 93 - QD2 LEU 393 far 0 100 0 - 8.0-42.3 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.9-4.1 887/2.1=88, 3.8=86, 528/2.1=71, 2.9/3921=55...(13) HA ARG 103 + QD1 LEU 118 OK 36 97 58 64 2.8-9.5 5.4/3941=27, 3.6/3922=20, 537/3.1=15, 531/3.1=8...(9) HA LEU 118 - QD1 LEU 418 far 3 100 3 - 4.4-40.5 HA ARG 103 - QD1 LEU 418 far 0 97 0 - 7.9-44.2 HA LEU 86 - QD1 LEU 118 far 0 100 0 - 8.6-14.6 HA3 GLY 57 - QD1 LEU 118 far 0 90 0 - 9.4-14.5 Violated in 16 structures by 0.21 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 1.9-4.1 528/2.1=42, 530=42, 886/2.1=28, 2.9/3916=23...(13) HA ARG 103 - QD2 LEU 118 far 0 97 0 - 5.0-10.3 HA LEU 118 - QD2 LEU 418 far 0 100 0 - 6.9-39.9 HA ARG 103 - QD2 LEU 418 far 0 97 0 - 7.6-43.7 HA3 GLY 57 - QD2 LEU 118 far 0 90 0 - 8.3-16.7 HA GLU 76 - QD2 LEU 118 far 0 100 0 - 9.5-26.9 HA3 GLY 57 - QD2 LEU 418 far 0 90 0 - 9.5-42.0 HA LEU 86 - QD2 LEU 118 far 0 100 0 - 9.6-14.5 Violated in 18 structures by 0.49 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.5-3.8 528=100, 887/2.1=94, 2.9/3912=65, 886/2.1=57...(13) HA ARG 103 - HG LEU 118 far 5 97 5 - 4.4-11.5 HA LEU 118 - HG LEU 418 far 0 100 0 - 6.5-68.3 HA ARG 103 - HG LEU 418 far 0 97 0 - 7.4-73.4 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.3-3.2 3.1=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 6.3-10.7 QB ALA 102 - QD2 LEU 418 far 0 83 0 - 7.5-20.1 HB3 LEU 118 - QD2 LEU 418 far 0 100 0 - 8.0-41.7 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 10 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.3-2.6 3.0=100 HA ARG 123 + HB3 LEU 122 OK 30 90 35 95 3.9-5.3 2.9/1881=36, 934/3.1=25, ~1884=24, 933/3.1=21...(18) HA2 GLY 110 - HB3 LEU 122 far 3 57 5 - 3.7-18.4 HA ARG 108 - HB3 LEU 122 far 0 100 0 - 4.9-16.7 HA ARG 123 - HB3 LEU 422 far 0 90 0 - 6.6-81.6 HA LEU 122 - HB3 LEU 422 far 0 100 0 - 7.1-79.6 HA GLN 107 - HB3 LEU 422 far 0 89 0 - 7.6-73.8 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 7.7-14.8 HA ARG 108 - HB3 LEU 422 far 0 100 0 - 9.1-70.6 HB2 SER 111 - HB3 LEU 122 far 0 100 0 - 9.5-18.8 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 2 out of 10 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.3-3.9 563=98, 3.0/1324=79, 934/2.1=56, 3.6/3989=49...(20) HA ARG 123 + HG LEU 122 OK 79 90 88 99 3.4-6.5 2.9/3989=56, 934/2.1=39, 5.3/563=36, 933/2.1=34...(19) HA2 GLY 110 - HG LEU 122 far 1 57 3 - 3.8-18.6 HA ARG 108 - HG LEU 122 far 0 100 0 - 5.8-15.9 HA ARG 123 - HG LEU 422 far 0 90 0 - 6.2-82.3 HA LEU 122 - HG LEU 422 far 0 100 0 - 7.0-78.4 HA GLN 107 - HG LEU 422 far 0 89 0 - 8.4-73.5 HA GLN 107 - HG LEU 122 far 0 89 0 - 8.9-14.5 HB2 SER 111 - HG LEU 122 far 0 100 0 - 9.0-19.0 HA ARG 108 - HG LEU 422 far 0 100 0 - 9.1-71.7 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 7 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 96 - HB3 LEU 396 far 0 100 0 - 5.8-75.6 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 6.0-11.7 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 6.1-12.0 QG ARG 108 - HB3 LEU 96 far 0 90 0 - 6.7-14.3 QG ARG 108 - HB3 LEU 396 far 0 90 0 - 9.0-50.3 HB3 LEU 122 - HB3 LEU 396 far 0 71 0 - 9.1-72.1 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 6 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 96 - HB3 LEU 396 far 8 100 8 - 3.8-76.5 HD2 PRO 58 - HB3 LEU 96 far 4 71 5 - 5.6-10.1 HD2 PRO 58 - HB3 LEU 396 far 2 71 3 - 5.6-72.0 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 7.9-11.1 HA GLU 90 - HB3 LEU 396 far 0 60 0 - 9.4-68.3 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.9-2.8 3.2=100 QD1 LEU 96 - HB3 LEU 396 far 8 100 8 - 3.9-45.4 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.9-3.2 3.2=100 QD2 LEU 96 - HB3 LEU 396 far 8 100 8 - 2.0-46.3 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 far 11 85 13 - 5.0-8.6 HG LEU 96 - HB3 LEU 396 far 5 100 5 - 4.5-76.1 HB2 LEU 122 - HB3 LEU 96 far 2 68 3 - 5.4-11.1 HB3 PRO 109 - HB3 LEU 96 far 0 96 0 - 7.7-14.3 HB2 LEU 122 - HB3 LEU 396 far 0 68 0 - 8.1-71.0 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 8.3-45.4 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 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.0-3.2 3.2=100 QD2 LEU 96 - HB2 LEU 396 far 5 100 5 - 3.2-45.1 Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-2.6 3.2=100 QD1 LEU 96 - HB2 LEU 396 far 3 100 3 - 4.8-44.0 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 7 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 PRO 58 - HB2 LEU 396 far 4 71 5 - 5.1-71.0 HA LEU 96 - HB2 LEU 396 far 3 100 3 - 4.6-76.6 HD2 PRO 58 - HB2 LEU 96 far 0 71 0 - 6.9-10.7 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 8.1-9.7 HA GLU 90 - HB2 LEU 396 far 0 60 0 - 8.1-68.6 HA GLU 85 - HB2 LEU 96 far 0 99 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.6-4.1 3.8=100 QD1 LEU 96 - HA LEU 396 far 5 100 5 - 4.4-44.7 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.6-4.1 3.8=100 QD1 LEU 96 - HA LEU 396 far 5 100 5 - 4.4-44.7 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 11 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 ILE 100 + HA LEU 96 OK 73 83 90 99 3.5-7.1 3465/931=59, 1609/3.8=56, 4.3/3367=34, 1616/3.8=29...(18) QG2 ILE 100 - HA LEU 396 far 8 83 10 - 3.6-44.8 QD1 LEU 93 - HA LEU 96 far 7 92 8 - 5.0-8.4 HB3 LEU 96 - HA LEU 396 far 3 100 3 - 3.8-76.5 QD1 LEU 93 - HA LEU 396 far 0 92 0 - 6.1-43.6 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 6.7-11.8 QD2 LEU 118 - HA LEU 396 far 0 100 0 - 6.8-39.2 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 7.4-11.8 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 7.6-10.6 QD1 LEU 118 - HA LEU 396 far 0 96 0 - 8.8-41.6 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 2.3-3.7 3.7=100 QB ALA 61 + HA LEU 96 OK 52 85 85 72 4.3-6.9 1602/3343=34, 1746/931=30, 3310/4.6=20, 1603/3.8=10...(7) HG LEU 96 - HA LEU 396 far 5 100 5 - 5.5-75.2 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 7.2-12.1 QB ALA 61 - HA LEU 396 far 0 85 0 - 7.8-46.2 HB3 PRO 109 - HA LEU 96 far 0 96 0 - 8.7-16.0 HB2 LEU 122 - HA LEU 396 far 0 68 0 - 9.4-70.3 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 5 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 96 - HA LEU 396 far 3 100 3 - 4.6-76.6 QB ALA 117 - HA LEU 96 far 0 78 0 - 6.4-12.9 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 8.1-12.9 QG ARG 108 - HA LEU 96 far 0 90 0 - 8.1-16.3 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 2.3-3.7 3.7=100 HA LEU 96 - HG LEU 396 far 5 100 5 - 5.5-75.2 HD2 PRO 58 - HG LEU 96 far 2 71 3 - 5.4-9.4 HD2 PRO 58 - HG LEU 396 far 0 71 0 - 6.3-73.3 HA GLU 90 - HG LEU 96 far 0 60 0 - 7.8-11.3 HA GLU 90 - HG LEU 396 far 0 60 0 - 9.4-67.1 HA GLU 114 - HG LEU 96 far 0 81 0 - 10.0-14.5 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 9 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.6-4.1 3.8=100 HA LEU 96 - QD1 LEU 396 far 5 100 5 - 4.4-44.7 HD2 PRO 58 - QD1 LEU 96 far 2 71 3 - 5.4-7.8 HD2 PRO 58 - QD1 LEU 396 far 2 71 3 - 5.7-43.6 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 6.4-7.9 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 7.4-11.5 HA GLU 114 - QD1 LEU 396 far 0 81 0 - 8.4-37.7 HA GLU 85 - QD1 LEU 96 far 0 99 0 - 8.5-11.3 HA GLU 90 - QD1 LEU 396 far 0 60 0 - 9.1-37.9 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 9 assignments used, quality = 1.00: * HA LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.7-3.6 3.8=67, 3.0/1189=44, 3.8/1751=37, 3.8/3327=34...(25) HD2 PRO 58 - QD2 LEU 96 far 4 71 5 - 4.7-6.9 HA LEU 96 - QD2 LEU 396 far 3 100 3 - 3.2-45.8 HD2 PRO 58 - QD2 LEU 396 far 0 71 0 - 5.9-45.3 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 7.0-13.1 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 7.2-9.6 HA GLU 90 - QD2 LEU 396 far 0 60 0 - 8.9-39.1 HA GLU 114 - QD2 LEU 396 far 0 81 0 - 9.0-36.8 HA GLU 85 - QD2 LEU 96 far 0 99 0 - 9.2-12.9 Violated in 2 structures by 0.01 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 96 - HG LEU 396 far 5 100 5 - 4.4-45.2 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 11 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.8-4.1 563/2.1=72, 3.0/4014=69, 4.0=64, 3.0/3995=55...(26) HA ARG 123 + QD1 LEU 122 OK 71 90 80 98 2.9-5.5 934/2.1=35, ~3992=24, ~3989=24, 897/2.1=23...(22) HA ARG 108 - QD1 LEU 122 far 5 100 5 - 3.4-12.8 HA2 GLY 110 - QD1 LEU 122 far 3 57 5 - 2.8-15.6 HA LEU 122 - QD1 LEU 422 far 3 100 3 - 4.7-47.9 HA ARG 123 - QD1 LEU 422 far 2 90 3 - 3.2-51.2 HB2 SER 111 - QD1 LEU 122 far 0 100 0 - 6.3-15.4 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 6.5-11.4 HA GLN 107 - QD1 LEU 422 far 0 89 0 - 8.4-43.1 HA ARG 108 - QD1 LEU 422 far 0 100 0 - 8.7-41.8 HB THR 56 - QD1 LEU 122 far 0 83 0 - 9.5-16.9 Violated in 18 structures by 0.37 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 1.9-3.9 563/2.1=47, 565=45, 3.0/4012=32, 564/2.1=28...(25) HA ARG 123 + QD2 LEU 122 OK 69 90 88 88 2.1-5.4 2.9/3992=24, 933/2.1=17, 2.5/4039=17, 3.6/3079=16...(20) HA LEU 122 - QD2 LEU 422 far 3 100 3 - 4.0-50.3 HA2 GLY 110 - QD2 LEU 122 far 1 57 3 - 4.1-16.2 HA ARG 123 - QD2 LEU 422 far 0 90 0 - 5.2-53.2 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 5.8-14.4 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 6.1-24.0 HA ARG 108 - QD2 LEU 422 far 0 100 0 - 6.4-44.0 HA ARG 108 - QD2 LEU 86 far 0 77 0 - 6.7-21.9 HA GLN 107 - QD2 LEU 422 far 0 89 0 - 7.1-45.6 HA2 GLY 110 - QD2 LEU 86 far 0 38 0 - 7.1-24.4 HB2 SER 111 - QD2 LEU 122 far 0 100 0 - 7.2-17.5 HB2 SER 111 - QD2 LEU 386 far 0 78 0 - 7.5-29.8 HA GLN 107 - QD2 LEU 122 far 0 89 0 - 7.8-12.5 HA2 GLY 110 - QD2 LEU 422 far 0 57 0 - 8.6-40.7 HA2 GLY 110 - QD2 LEU 386 far 0 38 0 - 8.8-30.0 Violated in 2 structures by 0.08 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: * HA3 GLY 94 + HA3 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: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 94 - HA3 GLY 394 far 3 100 3 - 2.4-73.8 HD3 PRO 58 - HA3 GLY 394 far 2 65 3 - 3.3-70.8 HA VAL 104 - HA3 GLY 394 far 0 98 0 - 7.8-64.0 HD3 PRO 112 - HA3 GLY 94 far 0 87 0 - 7.8-16.2 HA LEU 45 - HA3 GLY 94 far 0 71 0 - 8.9-13.3 HA LEU 62 - HA3 GLY 94 far 0 99 0 - 9.6-10.9 HD3 PRO 112 - HA3 GLY 394 far 0 87 0 - 9.8-65.7 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: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 94 - HA2 GLY 394 far 3 100 3 - 2.4-73.8 HA LEU 93 - HA2 GLY 94 far 0 100 0 - 4.5-4.8 HA LEU 93 - HA2 GLY 394 far 0 100 0 - 4.6-71.0 HD3 PRO 126 - HA2 GLY 94 far 0 71 0 - 7.5-26.6 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: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 948 from c13no.peaks (4.21, 4.42, 45.43 ppm; 3.22 A): 1 out of 6 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 53 - HA2 GLY 57 far 0 71 0 - 4.7-7.7 HA GLU 60 - HA2 GLY 57 far 0 92 0 - 6.0-7.7 HA GLU 53 - HA2 GLY 357 far 0 71 0 - 7.5-77.1 HA ARG 103 - HA2 GLY 57 far 0 68 0 - 9.5-18.0 HA LEU 118 - HA2 GLY 57 far 0 90 0 - 9.9-19.1 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 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 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: * HA3 GLY 57 + HA3 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: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 6 assignments used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 68 - HA2 GLY 339 far 2 100 3 - 3.5-63.4 HA ALA 43 - HA2 GLY 39 far 0 92 0 - 5.3-9.6 HA ALA 42 - HA2 GLY 39 far 0 100 0 - 5.6-8.2 HA ALA 43 - HA2 GLY 339 far 0 92 0 - 6.0-65.4 HA LEU 68 - HA2 GLY 39 far 0 100 0 - 7.7-16.4 Violated in 0 structures by 0.00 A. Peak 955 from c13no.peaks (4.21, 4.06, 46.72 ppm; 2.83 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 67 - HA3 GLY 339 far 0 100 0 - 8.5-62.0 HA GLU 67 - HA3 GLY 39 far 0 100 0 - 9.7-19.6 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: * HA3 GLY 39 + HA3 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 PRO 75 - HA PRO 40 far 2 78 3 - 6.6-14.7 HG3 PRO 40 - HA PRO 340 far 0 100 0 - 7.5-62.7 QB GLU 67 - HA PRO 40 far 0 97 0 - 8.4-15.2 QG GLU 90 - HA PRO 40 far 0 60 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 2 out of 7 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA TYR 52 + HA PRO 58 OK 95 97 100 97 4.7-6.9 41/42=88, 2068/46=75, 2070/110=9, 8.1/979=6 HA LEU 96 - HA PRO 58 poor 15 71 88 24 5.0-7.6 919/1605=16, 3.8/979=9 HA LEU 96 - HA PRO 358 far 0 71 0 - 7.0-72.6 HA ALA 63 - HA PRO 58 far 0 97 0 - 7.9-10.0 HA GLU 114 - HA PRO 58 far 0 100 0 - 8.4-21.0 HA GLN 64 - HA PRO 58 far 0 60 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 2 out of 12 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 28 90 35 87 5.1-7.0 2183/46=61, 2184/42=42, 2185/6.0=25, 2146/3.6=9...(7) HD2 PRO 97 - HA PRO 58 poor 16 100 23 70 4.6-8.7 3423/46=45, 3426/42=36, 1603/1605=11, 3.8/978=3 HD3 PRO 98 - HA PRO 358 far 2 83 3 - 5.1-79.0 HA2 GLY 94 - HA PRO 358 far 2 65 3 - 4.3-69.9 HA GLU 113 - HA PRO 58 far 0 89 0 - 6.2-21.1 HD2 PRO 97 - HA PRO 358 far 0 100 0 - 7.0-74.3 HA GLU 113 - HA PRO 358 far 0 89 0 - 7.5-66.3 HD3 PRO 112 - HA PRO 58 far 0 98 0 - 8.5-20.0 HA VAL 104 - HA PRO 58 far 0 87 0 - 9.5-17.2 HA GLU 54 - HA PRO 358 far 0 90 0 - 9.6-76.3 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 982 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 983 from c13no.peaks (3.81, 2.19, 27.95 ppm; 3.22 A): 2 out of 25 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 2.3-2.7 2.3=100 HA2 GLY 94 - HG3 PRO 358 far 2 65 3 - 3.9-70.3 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 4.8-8.1 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 5.4-19.4 HD2 PRO 97 - HG2 PRO 398 far 0 68 0 - 6.0-84.2 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 6.2-25.8 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 6.5-14.5 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 6.5-10.3 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 6.7-66.1 HD2 PRO 97 - HG3 PRO 358 far 0 100 0 - 6.8-72.0 HA2 GLY 94 - HG2 PRO 398 far 0 38 0 - 6.9-78.5 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.3-8.2 HD3 PRO 98 - HG3 PRO 358 far 0 83 0 - 7.4-76.7 HD3 PRO 98 - HG2 PRO 398 far 0 50 0 - 7.7-87.1 HD3 PRO 112 - HG3 PRO 58 far 0 98 0 - 7.9-16.5 HA GLU 54 - HG2 PRO 398 far 0 56 0 - 8.3-82.9 HA2 GLY 94 - HG2 PRO 98 far 0 38 0 - 8.7-12.7 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 8.8-14.4 HD3 PRO 58 - HG2 PRO 398 far 0 69 0 - 9.1-79.7 HA ARG 48 - HG2 PRO 398 far 0 51 0 - 9.3-73.4 HA3 GLY 110 - HG3 PRO 58 far 0 100 0 - 9.7-18.0 HA VAL 104 - HG2 PRO 398 far 0 53 0 - 9.8-75.9 QA GLY 128 - HG3 PRO 58 far 0 76 0 - 10.0-26.8 HA ARG 66 - HG2 PRO 398 far 0 58 0 - 10.0-72.3 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 13 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA TYR 52 - HG2 PRO 398 far 2 63 3 - 4.5-81.9 HA LEU 96 - HG2 PRO 398 far 0 41 0 - 5.2-82.8 HA LEU 96 - HG3 PRO 358 far 0 71 0 - 5.6-70.3 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 6.3-19.1 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 7.5-10.5 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 7.6-10.4 HD2 PRO 58 - HG2 PRO 398 far 0 69 0 - 8.0-79.3 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.5-8.9 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 8.5-66.6 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 9.0-12.3 HA GLU 85 - HG3 PRO 358 far 0 87 0 - 9.3-61.5 HA TYR 52 - HG3 PRO 358 far 0 97 0 - 9.5-69.8 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 3 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 58 - HG2 PRO 398 far 2 69 3 - 5.2-80.6 HA GLU 125 - HG3 PRO 58 far 0 81 0 - 9.4-23.5 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 8 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 77 98 80 98 3.2-12.5 2.1/2145=49, ~2156=39, 126/3.0=30, ~2140=29...(14) QG GLU 54 - HD2 PRO 58 far 12 100 13 - 4.4-8.2 HB VAL 119 - HD2 PRO 358 far 7 98 8 - 3.6-74.5 HG2 PRO 97 - HD2 PRO 58 far 2 76 3 - 5.1-10.4 HG2 PRO 97 - HD2 PRO 358 far 0 76 0 - 6.8-75.6 QG GLU 54 - HD2 PRO 358 far 0 100 0 - 7.4-58.8 HB2 LEU 89 - HD2 PRO 358 far 0 100 0 - 8.2-67.2 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 98 - HD2 PRO 358 far 0 99 0 - 8.0-79.3 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 4 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 28 100 53 53 3.5-11.0 7.1/2692=25, 301/2714=19, 6.7/2676=13, 8.3/2694=10 HB3 SER 111 - HA PRO 75 far 0 99 0 - 6.5-35.5 HA GLN 71 - HA PRO 75 far 0 81 0 - 7.9-11.1 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 51 89 58 100 2.5-7.3 3.2/2693=91, 2653/4.8=55, 1270/6.1=46, 7.1=40...(13) HD3 ARG 70 + HA PRO 75 OK 43 93 48 96 5.2-10.2 2605/5.6=42, 2567/3007=42, 2590/3.6=34, 2569/3.5=32...(12) HD2 ARG 44 - HA PRO 75 far 0 100 0 - 9.8-16.2 HD2 ARG 44 - HA PRO 375 far 0 100 0 - 10.0-61.4 Violated in 0 structures by 0.00 A. Peak 1001 from c13no.peaks (4.00, 4.00, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 75 + HD2 PRO 75 OK 100 100 - 100 Peak 1002 from c13no.peaks (3.18, 3.18, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 75 + HD3 PRO 75 OK 100 100 - 100 Peak 1005 from c13no.peaks (4.35, 3.18, 51.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 7 structures by 0.08 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 13 structures by 0.23 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 HG3 PRO 40 - HD3 PRO 75 far 2 78 3 - 5.5-12.8 HB2 PRO 112 - HD3 PRO 75 far 0 98 0 - 8.2-33.2 HG2 PRO 109 - HD3 PRO 75 far 0 89 0 - 8.6-32.3 QB GLU 114 - HD3 PRO 75 far 0 71 0 - 9.3-27.9 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 7 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 66 99 68 99 1.9-7.4 2.5/2688=57, 2.5/2678=38, 2583=37, ~2687=37...(24) QB GLU 76 - HD3 PRO 75 far 12 100 13 - 3.9-7.0 HB2 GLU 81 - HD3 PRO 75 far 3 65 5 - 5.1-12.9 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 6.1-9.7 HB2 PRO 109 - HD3 PRO 75 far 0 100 0 - 8.7-32.4 QB GLN 82 - HD3 PRO 375 far 0 96 0 - 9.5-40.7 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 HD3 PRO 109 - HA PRO 409 far 0 100 0 - 9.1-66.3 HA ARG 70 - HA PRO 109 far 0 89 0 - 9.4-28.5 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 14 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 78 92 98 87 3.9-5.0 6.1=44, 3668/3.6=29, 3669/3.6=23, 7.6/3693=22...(8) HG LEU 89 - HA PRO 109 far 4 89 5 - 5.6-16.7 HB2 ARG 108 - HA PRO 409 far 2 92 3 - 5.0-66.2 QB LEU 84 - HA PRO 109 far 0 99 0 - 6.5-22.4 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 6.5-14.4 HG LEU 89 - HA PRO 409 far 0 89 0 - 7.0-60.0 QD LYS 80 - HA PRO 109 far 0 99 0 - 7.0-28.1 HG2 ARG 78 - HA PRO 109 far 0 83 0 - 7.6-32.0 HB2 LEU 62 - HA PRO 109 far 0 100 0 - 7.9-24.4 HG2 ARG 70 - HA PRO 109 far 0 100 0 - 8.1-31.5 HG3 ARG 123 - HA PRO 409 far 0 100 0 - 8.6-75.4 QE MET 83 - HA PRO 109 far 0 71 0 - 9.1-24.5 HB2 LEU 86 - HA PRO 109 far 0 90 0 - 9.6-22.4 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 6 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 96 - HA PRO 109 far 0 96 0 - 6.7-15.4 QB ARG 66 - HA PRO 109 far 0 71 0 - 6.8-23.5 HB2 LYS 80 - HA PRO 109 far 0 95 0 - 7.4-32.0 QB ALA 61 - HA PRO 109 far 0 99 0 - 7.6-19.1 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 3 out of 18 assignments used, quality = 1.00: * HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 113 + HA PRO 112 OK 97 99 100 99 4.6-4.8 5.4=47, 3837/3745=41, 3.6/3803=40, 567/3804=31...(17) HA LEU 62 + HA PRO 112 OK 45 71 70 91 3.4-22.6 4.0/3746=47, 4.0/3745=45, 4.3/3742=23, 3.0/1873=18...(11) HA LEU 62 - HA PRO 412 far 4 71 5 - 4.4-64.8 HA ARG 66 - HA PRO 112 far 2 99 3 - 5.4-26.2 HA3 GLY 110 - HA PRO 112 far 0 95 0 - 6.2-8.2 HA GLU 81 - HA PRO 112 far 0 65 0 - 6.4-28.9 HA ARG 66 - HA PRO 412 far 0 99 0 - 6.6-60.0 HA VAL 104 - HA PRO 112 far 0 98 0 - 7.4-12.2 HA GLU 81 - HA PRO 412 far 0 65 0 - 7.7-60.0 HD3 PRO 58 - HA PRO 112 far 0 98 0 - 8.4-15.4 HA ARG 48 - HA PRO 412 far 0 63 0 - 9.5-62.2 HA2 GLY 94 - HA PRO 112 far 0 87 0 - 9.6-12.6 HA LYS 80 - HA PRO 112 far 0 90 0 - 9.6-31.9 HD2 PRO 97 - HA PRO 112 far 0 96 0 - 9.8-15.2 HA2 GLY 94 - HA PRO 412 far 0 87 0 - 9.8-66.7 HD3 PRO 58 - HA PRO 412 far 0 98 0 - 9.9-67.7 HD3 PRO 98 - HA PRO 112 far 0 60 0 - 10.0-16.6 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 1 out of 7 assignments used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 98 - HA PRO 112 far 0 63 0 - 6.6-16.7 HA GLN 64 - HA PRO 112 far 0 95 0 - 8.6-26.8 HA ALA 102 - HA PRO 112 far 0 100 0 - 9.6-16.2 HA GLU 99 - HA PRO 112 far 0 87 0 - 9.8-17.2 HA ARG 74 - HA PRO 112 far 0 100 0 - 10.0-34.1 HA GLN 64 - HA PRO 412 far 0 95 0 - 10.0-61.7 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 11 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 12 78 15 - 4.5-7.4 QB ALA 61 - HA PRO 112 far 2 92 3 - 4.7-17.3 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 5.6-14.9 HG LEU 118 - HA PRO 112 far 0 68 0 - 5.8-8.1 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.4-6.6 HB2 LEU 93 - HA PRO 412 far 0 78 0 - 6.7-66.8 QB ALA 61 - HA PRO 412 far 0 92 0 - 6.7-40.3 HG LEU 122 - HA PRO 112 far 0 68 0 - 7.1-15.6 HB3 ARG 103 - HA PRO 112 far 0 99 0 - 8.4-15.0 HG LEU 122 - HA PRO 412 far 0 68 0 - 9.3-68.0 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.01 A): 1 out of 11 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 87 - HA PRO 112 far 0 95 0 - 6.3-24.4 HG LEU 84 - HA PRO 112 far 0 100 0 - 7.8-28.1 HG LEU 84 - HA PRO 412 far 0 100 0 - 8.0-59.2 HB2 LEU 122 - HA PRO 112 far 0 68 0 - 8.0-13.6 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 8.1-19.3 HG2 ARG 123 - HA PRO 112 far 0 100 0 - 8.2-15.8 HG2 ARG 103 - HA PRO 112 far 0 97 0 - 8.4-15.8 HG2 GLN 91 - HA PRO 412 far 0 90 0 - 8.7-63.5 HG LEU 87 - HA PRO 412 far 0 95 0 - 9.0-56.1 HB ILE 100 - HA PRO 112 far 0 99 0 - 9.6-12.5 Violated in 14 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 16 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 - 4.4-24.4 QB GLU 85 - HB3 PRO 412 far 0 71 0 - 4.9-46.4 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 6.2-17.8 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 6.4-17.4 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 6.5-27.0 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.5-7.8 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.1-11.2 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 7.3-42.1 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 7.6-64.6 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 7.8-47.7 QB PRO 75 - HB3 PRO 112 far 0 98 0 - 8.2-31.9 QB PRO 75 - HB3 PRO 412 far 0 98 0 - 8.9-44.0 HB2 LEU 118 - HB3 PRO 112 far 0 76 0 - 8.9-12.8 HG3 PRO 98 - HB3 PRO 112 far 0 100 0 - 9.4-19.7 HB2 GLU 60 - HB3 PRO 112 far 0 63 0 - 9.6-20.0 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 2 out of 12 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 35 93 38 100 4.4-5.8 3733/3.0=54, ~3734=37, ~3763=36, ~3762=34...(21) HA PHE 92 - HB3 PRO 112 far 14 95 15 - 4.2-19.0 HA PHE 92 - HB3 PRO 412 far 2 95 3 - 5.4-66.4 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 5.7-20.8 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 6.4-65.1 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 7.3-17.8 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 7.5-31.4 HA GLN 91 - HB3 PRO 412 far 0 97 0 - 7.8-64.5 QA GLY 121 - HB3 PRO 412 far 0 100 0 - 8.3-46.0 HD2 PRO 75 - HB3 PRO 112 far 0 83 0 - 8.5-35.9 HA GLN 71 - HB3 PRO 112 far 0 100 0 - 9.8-33.9 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 14 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 93 93 100 100 3.4-5.0 3733/2.3=67, ~3734=48, 2.9/3767=48, ~3763=46...(20) HA PHE 92 - HG2 PRO 112 far 2 95 3 - 4.9-20.1 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 5.7-31.8 HD2 PRO 75 - HG2 PRO 112 far 0 83 0 - 6.0-36.0 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 6.8-65.3 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 6.8-23.6 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 7.0-18.2 HA PHE 92 - HG2 PRO 412 far 0 95 0 - 7.2-66.0 HA GLN 82 - HG2 PRO 412 far 0 65 0 - 8.5-64.3 HB3 SER 79 - HG2 PRO 112 far 0 89 0 - 8.7-36.0 HA GLN 91 - HG2 PRO 412 far 0 97 0 - 8.7-64.3 HA GLN 71 - HG2 PRO 112 far 0 100 0 - 9.1-33.9 QA GLY 121 - HG2 PRO 412 far 0 100 0 - 9.7-44.3 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 far 2 63 3 - 4.8-27.4 HB3 CYS 69 - HG3 PRO 412 far 0 63 0 - 6.9-59.0 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 13 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=98, 3746/3747=38, 3743/3777=34, 3745/3748=33...(12) HB3 SER 111 + HG3 PRO 112 OK 93 93 100 100 3.2-5.0 3733/2.3=59, ~3734=42, ~3763=40, 2.9/3766=40...(18) HA GLN 82 - HG3 PRO 112 far 0 65 0 - 5.6-33.0 HD2 PRO 75 - HG3 PRO 112 far 0 83 0 - 6.3-37.3 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 6.4-20.9 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 6.5-22.5 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 6.8-63.7 HB3 SER 79 - HG3 PRO 112 far 0 89 0 - 7.9-37.2 HA PHE 92 - HG3 PRO 412 far 0 95 0 - 8.1-64.6 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 8.4-19.3 HA GLN 71 - HG3 PRO 112 far 0 100 0 - 8.4-35.2 HA GLN 82 - HG3 PRO 412 far 0 65 0 - 8.5-65.0 QA GLY 121 - HG3 PRO 412 far 0 100 0 - 9.2-44.2 Violated in 3 structures by 0.00 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA3 GLY 94 - HA PRO 126 far 4 71 5 - 5.1-29.9 HA LEU 93 - HA PRO 126 far 2 83 3 - 6.2-24.8 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 8 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 QB ARG 123 - HA PRO 126 far 0 99 0 - 5.9-10.2 HG LEU 93 - HA PRO 126 far 0 92 0 - 6.6-24.9 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 7.4-17.1 HB3 PRO 98 - HA PRO 126 far 0 99 0 - 7.6-23.0 HB2 ARG 103 - HA PRO 426 far 0 93 0 - 7.9-77.2 HB VAL 104 - HA PRO 426 far 0 90 0 - 9.0-73.1 HB2 PRO 109 - HA PRO 126 far 0 98 0 - 9.3-24.6 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 7 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 44 98 80 56 4.7-6.2 6.0=29, ~1451=15, 2.5/580=10, ~1453=9...(6) QB GLU 99 - HA PRO 126 far 2 78 3 - 4.6-16.8 QB GLN 105 - HA PRO 426 far 2 65 3 - 5.2-57.6 HG3 GLN 101 - HA PRO 126 far 0 92 0 - 6.9-22.5 HB2 GLN 101 - HA PRO 126 far 0 97 0 - 7.6-22.0 HB3 PRO 58 - HA PRO 126 far 0 99 0 - 8.9-24.1 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 12 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 13 90 38 37 3.2-7.4 3933/3689=13, 3616/3.0=12, ~529=6, 3935/3689=6...(8) QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.6-7.2 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 6.1-17.3 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 6.2-23.7 HG3 GLU 76 - HB2 PRO 109 far 0 59 0 - 6.5-39.6 QB GLN 107 - HB2 PRO 409 far 0 90 0 - 6.6-47.4 QB GLN 107 - HB3 PRO 426 far 0 95 0 - 7.0-57.5 HB VAL 88 - HB2 PRO 409 far 0 93 0 - 7.3-57.7 HB VAL 88 - HB2 PRO 109 far 0 93 0 - 8.0-22.5 QG GLU 125 - HB2 PRO 409 far 0 95 0 - 8.9-56.3 HG2 PRO 97 - HB2 PRO 109 far 0 59 0 - 9.1-16.5 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 5 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 + QG PRO 126 OK 22 90 50 48 3.2-6.9 ~3152=22, ~3704=9, 7.3=9, 586/2.2=8...(6) HA VAL 104 - QG PRO 126 far 0 71 0 - 8.0-19.3 HD3 PRO 98 - QG PRO 126 far 0 95 0 - 8.7-20.7 HA VAL 104 - QG PRO 426 far 0 71 0 - 8.7-58.6 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 16 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 40 - HB3 PRO 38 far 3 100 3 - 3.4-9.4 HB2 LEU 89 - HB2 PRO 112 far 2 87 3 - 3.9-22.5 HG3 GLU 85 - HB2 PRO 412 far 0 83 0 - 4.5-65.0 HB2 LEU 89 - HB2 PRO 412 far 0 87 0 - 5.1-64.8 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 6.2-9.7 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 7.6-18.2 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 7.6-27.0 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 7.7-23.9 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 7.7-11.3 HG3 GLU 67 - HB2 PRO 112 far 0 78 0 - 7.7-31.1 HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 8.3-64.3 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 8.5-64.4 HG3 GLU 67 - HB3 PRO 38 far 0 95 0 - 9.0-20.8 HG3 GLU 76 - HB2 PRO 112 far 0 71 0 - 9.2-40.7 HB VAL 119 - HB2 PRO 412 far 0 86 0 - 9.2-65.9 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 4 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA LEU 87 - HB3 PRO 38 far 0 68 0 - 5.9-19.6 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 7.1-21.5 HA LEU 87 - HB2 PRO 412 far 0 53 0 - 8.9-59.4 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 10 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 97 - HA PRO 398 far 2 89 3 - 4.3-82.1 QA GLY 128 - HA PRO 98 far 0 100 0 - 6.0-24.2 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 6.3-7.1 HD3 PRO 98 - HA PRO 398 far 0 100 0 - 6.6-85.4 HD3 PRO 58 - HA PRO 398 far 0 83 0 - 7.5-78.1 HD2 PRO 126 - HA PRO 98 far 0 95 0 - 7.9-21.7 HA GLU 54 - HA PRO 398 far 0 100 0 - 8.7-81.4 HA GLU 54 - HA PRO 98 far 0 100 0 - 8.7-13.8 HD3 PRO 112 - HA PRO 98 far 0 60 0 - 9.8-19.3 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 14 assignments used, quality = 0.73: * HG3 PRO 98 + HA PRO 98 OK 73 100 100 73 3.9-4.0 3.8=62, 3403/4.5=12, 3401/5.0=11, 3418/3435=10 QB GLN 105 - HA PRO 398 far 2 99 3 - 3.9-57.8 HB3 PRO 58 - HA PRO 398 far 2 65 3 - 3.7-76.1 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 5.5-6.9 HG3 PRO 97 - HA PRO 398 far 0 100 0 - 6.4-82.2 QB GLN 105 - HA PRO 98 far 0 99 0 - 6.7-10.5 HB2 LEU 118 - HA PRO 98 far 0 85 0 - 7.1-15.8 HG2 PRO 109 - HA PRO 98 far 0 100 0 - 7.2-17.0 HG2 PRO 109 - HA PRO 398 far 0 100 0 - 8.1-73.6 HB2 PRO 112 - HA PRO 98 far 0 100 0 - 8.1-19.4 HG3 PRO 98 - HA PRO 398 far 0 100 0 - 8.6-85.6 QB GLN 59 - HA PRO 398 far 0 99 0 - 8.7-59.5 QB GLU 114 - HA PRO 98 far 0 96 0 - 9.8-18.0 HB2 GLU 60 - HA PRO 398 far 0 73 0 - 9.9-80.2 Violated in 20 structures by 0.58 A. Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 14 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 6.3-75.3 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 6.5-24.4 HG LEU 93 - HA PRO 398 far 0 99 0 - 6.5-77.4 QB GLU 54 - HA PRO 98 far 0 60 0 - 6.6-12.7 HB VAL 104 - HA PRO 398 far 0 76 0 - 7.0-75.2 HG LEU 93 - HA PRO 98 far 0 99 0 - 7.1-12.3 QB ARG 123 - HA PRO 98 far 0 92 0 - 7.6-13.6 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.7-10.0 HB VAL 104 - HA PRO 98 far 0 76 0 - 8.2-11.6 HB2 PRO 109 - HA PRO 98 far 0 100 0 - 8.5-18.8 HB3 PRO 98 - HA PRO 398 far 0 100 0 - 8.6-85.5 HB2 PRO 109 - HA PRO 398 far 0 100 0 - 9.6-71.8 QB GLU 54 - HA PRO 398 far 0 60 0 - 9.7-63.5 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 58 - HA PRO 398 far 0 99 0 - 5.7-76.1 HG2 PRO 98 - HA PRO 398 far 0 100 0 - 8.3-86.2 Violated in 19 structures by 0.11 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 11 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD3 PRO 97 far 14 95 15 - 3.4-7.8 HD2 PRO 97 - HD3 PRO 397 far 8 100 8 - 3.1-78.7 HD3 PRO 98 - HD3 PRO 397 far 4 89 5 - 3.2-82.1 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.2-5.9 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 5.8-78.2 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 7.4-10.4 HD3 PRO 58 - HD3 PRO 397 far 0 100 0 - 7.8-73.5 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.1-13.9 HA VAL 104 - HD3 PRO 397 far 0 81 0 - 9.2-71.8 HA3 GLY 110 - HD3 PRO 97 far 0 100 0 - 9.9-20.3 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 97 - HD2 PRO 397 far 8 100 8 - 3.1-78.7 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 6.6-11.4 QD ARG 103 - HD2 PRO 397 far 0 99 0 - 8.5-52.3 HB2 PHE 50 - HD2 PRO 97 far 0 76 0 - 9.4-13.5 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 9 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.1-2.7 2.5=100 HA GLU 54 - HA PRO 97 far 14 95 15 - 6.1-10.6 HD2 PRO 97 - HA PRO 397 far 8 100 8 - 4.4-80.8 HD3 PRO 98 - HA PRO 397 far 4 89 5 - 5.0-83.8 HD3 PRO 58 - HA PRO 397 far 2 100 3 - 5.5-75.8 HA GLU 54 - HA PRO 397 far 2 95 3 - 4.3-79.2 QA GLY 128 - HA PRO 97 far 0 83 0 - 7.8-23.4 HA VAL 104 - HA PRO 397 far 0 81 0 - 9.4-72.5 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 97 - HA PRO 397 far 8 100 8 - 3.3-79.6 QD ARG 103 - HA PRO 97 far 0 99 0 - 8.5-12.2 QD ARG 103 - HA PRO 397 far 0 99 0 - 10.0-53.0 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 97 - HA PRO 397 far 8 100 8 - 2.9-82.2 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 11 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 93 97 98 99 5.0-6.5 3.4/1190=74, ~3444=45, ~3445=44, 7.5=39...(9) HG3 GLN 101 + HA PRO 97 OK 76 87 88 100 3.7-7.1 1.8/3518=98, 4094/4.5=47, 4092/6.4=40, 4101/5.9=40...(8) HB2 GLN 101 + HA PRO 97 OK 71 78 95 96 4.1-7.0 2.9/3518=87, 3506/6.4=35, 3507/6.4=31, 3316/6.0=15...(6) QB GLU 54 + HA PRO 97 OK 20 89 70 32 4.5-9.9 ~713=14, 104/3.8=10, ~3399=4, 2.1/1119=4 HB3 PRO 97 - HA PRO 397 far 8 100 8 - 4.2-82.8 QB GLU 99 - HA PRO 397 far 5 97 5 - 2.4-61.0 QB GLU 54 - HA PRO 397 far 4 89 5 - 5.8-61.6 HG3 GLN 101 - HA PRO 397 far 2 87 3 - 6.0-79.9 HB2 GLN 101 - HA PRO 397 far 0 78 0 - 7.7-80.5 HB3 GLU 60 - HA PRO 397 far 0 57 0 - 9.3-80.5 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 11 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 4.3-4.7 4.6=100 HG3 PRO 97 - HA PRO 397 far 5 100 5 - 3.7-80.6 QB GLN 105 - HA PRO 397 far 2 100 3 - 4.0-56.6 HG3 PRO 98 - HA PRO 397 far 2 100 3 - 6.8-84.1 HB3 PRO 58 - HA PRO 397 far 2 71 3 - 3.5-74.3 HB2 GLU 60 - HA PRO 397 far 0 68 0 - 7.8-80.6 QB GLN 59 - HA PRO 397 far 0 97 0 - 8.4-57.9 HB3 PRO 58 - HA PRO 97 far 0 71 0 - 8.6-12.0 HG2 PRO 109 - HA PRO 397 far 0 99 0 - 8.6-72.0 QB GLN 105 - HA PRO 97 far 0 100 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 1 out of 10 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 97 - HA PRO 397 far 8 100 8 - 1.9-80.0 QG GLU 54 - HA PRO 397 far 6 83 8 - 4.2-61.2 QG GLU 54 - HA PRO 97 lone 5 83 50 13 4.4-8.5 3390/2.3=5, 2.1/1117=4, ~3399=4 HG2 PRO 58 - HA PRO 397 far 2 76 3 - 6.0-73.6 HB VAL 119 - HA PRO 97 far 0 93 0 - 7.5-11.1 HB2 PRO 126 - HA PRO 97 far 0 63 0 - 7.8-24.7 QB GLN 107 - HA PRO 397 far 0 92 0 - 8.7-50.8 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 9.8-14.4 HB VAL 119 - HA PRO 397 far 0 93 0 - 9.9-73.7 Violated in 0 structures by 0.00 A. Peak 1121 from c13no.peaks (2.58, 2.58, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 Peak 1122 from c13no.peaks (2.03, 2.03, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 97 + HB3 PRO 97 OK 100 100 - 100 Peak 1127 from c13no.peaks (2.28, 2.28, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 97 + HG2 PRO 97 OK 100 100 - 100 Peak 1128 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 97 + HG3 PRO 97 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 Peak 1133 from c13no.peaks (2.79, 2.79, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HB2 ASP 37 OK 100 100 - 100 Peak 1134 from c13no.peaks (2.64, 2.64, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HB3 ASP 37 OK 100 100 - 100 Peak 1138 from c13no.peaks (2.79, 4.93, 52.55 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TRP 72 - HA ASP 37 far 0 60 0 - 6.2-14.8 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 2 assignments used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PHE 50 - HA ASP 337 far 0 71 0 - 9.1-59.4 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 5 assignments used, quality = 0.99: * HD3 ARG 44 + HA ARG 44 OK 99 100 100 99 2.2-4.8 5.4=61, 1.8/1150=59, 706/2.9=53, ~705=38...(13) HB2 CYS 69 + HA ARG 44 OK 27 99 68 40 2.6-7.6 1813/3.0=10, 312/1843=9, 1826/3.9=6, 7.1/2497=6...(8) HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.3-9.8 HD3 ARG 44 - HA ARG 344 far 0 100 0 - 8.5-65.9 HG2 MET 83 - HA ARG 44 far 0 95 0 - 9.5-13.4 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 5 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.9-5.3 5.4=98, 1.8/1149=75, 705/2.9=71, ~706=59...(12) QD ARG 74 - HA ARG 44 far 5 96 5 - 6.1-13.3 HD3 PRO 75 - HA ARG 44 far 0 100 0 - 8.0-13.0 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 8.2-12.9 HD2 ARG 44 - HA ARG 344 far 0 100 0 - 9.6-66.7 Violated in 0 structures by 0.00 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 2 out of 7 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 OK 28 93 65 47 4.5-7.8 1806/3.0=11, 1821/3.9=11, 226/1842=10, 1801/5.4=9...(8) QD1 LEU 73 - HA ARG 344 far 0 93 0 - 7.8-36.3 HB3 ARG 44 - HA ARG 344 far 0 100 0 - 8.6-65.9 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 9.0-11.9 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 8 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 68 + HA ARG 44 OK 28 95 65 45 2.5-7.9 3.1/2497=15, 800/5.4=14, 2524/1843=11, 3.1/2507=9...(6) HG3 ARG 70 - HA ARG 44 far 0 68 0 - 9.1-12.1 HB3 ARG 78 - HA ARG 44 far 0 68 0 - 9.5-19.9 HG3 ARG 78 - HA ARG 44 far 0 76 0 - 9.5-22.1 HB2 ARG 44 - HA ARG 344 far 0 100 0 - 9.9-66.9 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 2 assignments used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.5-4.1 3.9=100 HG3 ARG 44 - HA ARG 344 far 0 100 0 - 8.8-64.7 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 4 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-4.0 3.9=100 QD2 LEU 65 - HA ARG 44 far 15 99 15 - 5.7-8.3 Violated in 0 structures by 0.00 A. Peak 1160 from c13no.peaks (0.60, 0.60, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1161 from c13no.peaks (-0.75, -0.75, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1166 from c13no.peaks (1.65, 1.65, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 46 + QG ARG 46 OK 100 100 - 100 Peak 1167 from c13no.peaks (3.98, 1.65, 28.60 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-2.6 3.3=100 HA GLN 71 - QG ARG 46 far 0 100 0 - 8.4-13.9 HA GLN 91 - QG ARG 46 far 0 97 0 - 9.1-12.4 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): 1 out of 18 assignments used, quality = 0.87: * HA ARG 46 + QD ARG 46 OK 87 100 100 87 1.9-4.0 4.2=51, 3.0/661=36, ~664=28, ~1961=23...(7) QA GLY 106 - QD ARG 103 poor 19 55 35 - 3.9-7.7 HA ILE 100 - QD ARG 103 poor 19 53 43 85 2.2-6.5 3548/2.5=30, 3455/3.3=23, 3.2/1614=17, 3549/2.5=16...(19) QA GLY 121 - QD ARG 103 far 7 97 8 - 3.7-9.6 HA GLN 105 - QD ARG 403 far 2 95 3 - 1.8-50.9 HA GLN 105 - QD ARG 103 far 2 95 3 - 4.1-8.5 QA GLY 127 - QD ARG 103 far 0 90 0 - 4.9-13.8 HA ILE 100 - QD ARG 403 far 0 53 0 - 5.1-55.2 QA GLY 106 - QD ARG 403 far 0 55 0 - 5.5-37.3 QA GLY 121 - QD ARG 403 far 0 97 0 - 6.7-40.9 HA GLN 59 - QD ARG 103 far 0 66 0 - 7.6-17.0 HA GLN 71 - QD ARG 46 far 0 100 0 - 7.8-13.3 HA PHE 92 - QD ARG 103 far 0 91 0 - 8.2-16.7 QA GLY 127 - QD ARG 403 far 0 90 0 - 8.3-41.8 HA PRO 112 - QD ARG 103 far 0 97 0 - 8.7-13.9 HA PHE 92 - QD ARG 403 far 0 91 0 - 9.5-46.5 HA GLN 91 - QD ARG 46 far 0 97 0 - 9.8-12.9 HB3 SER 111 - QD ARG 103 far 0 90 0 - 9.8-15.5 Violated in 10 structures by 0.17 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 2 assignments used, quality = 0.99: * QD ARG 48 + HA ARG 48 OK 99 100 100 99 1.8-3.8 1185=91, 744/2.9=50, 2.5/1350=35, ~747=34...(7) QD ARG 48 - HA ARG 348 far 0 100 0 - 9.4-52.1 Violated in 3 structures by 0.00 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 11 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 LEU 86 - HA ARG 348 far 2 87 3 - 5.2-65.9 HG LEU 87 - HA ARG 48 far 0 68 0 - 5.7-9.1 HB2 LEU 86 - HA ARG 48 far 0 87 0 - 6.9-13.2 HG LEU 86 - HA ARG 348 far 0 76 0 - 7.1-66.3 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 7.2-8.9 HG LEU 86 - HA ARG 48 far 0 76 0 - 7.9-13.1 HG LEU 87 - HA ARG 348 far 0 68 0 - 8.1-67.2 QB LEU 84 - HA ARG 48 far 0 65 0 - 9.1-11.7 HB3 GLU 41 - HA ARG 48 far 0 95 0 - 9.2-13.5 HB3 GLU 53 - HA ARG 348 far 0 99 0 - 9.9-72.0 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.26 A): 2 out of 8 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.0-2.8 3.4=100 QB ALA 95 + HA ARG 48 OK 41 99 63 66 3.1-7.1 1719/1995=27, 1064/414=26, 777/770=19, 278/8.4=14 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.2-8.2 HG LEU 45 - HA ARG 48 far 0 100 0 - 6.7-8.9 QB ALA 43 - HA ARG 48 far 0 98 0 - 7.4-9.6 QG ARG 66 - HA ARG 48 far 0 65 0 - 9.3-12.0 QB ALA 95 - HA ARG 348 far 0 99 0 - 9.6-42.0 QG ARG 48 - HA ARG 348 far 0 100 0 - 9.7-53.6 Violated in 0 structures by 0.00 A. Peak 1177 from c13no.peaks (2.84, 2.84, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + QD ARG 48 OK 100 100 - 100 Peak 1178 from c13no.peaks (1.62, 1.62, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 48 + QG ARG 48 OK 100 100 - 100 Peak 1179 from c13no.peaks (3.83, 1.62, 26.01 ppm; 4.72 A): 1 out of 12 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.0-2.8 3.4=100 HD3 PRO 112 - QG ARG 348 far 0 63 0 - 6.5-45.5 QA GLY 128 - QG ARG 48 far 0 100 0 - 7.3-31.0 HA GLU 54 - QG ARG 348 far 0 100 0 - 7.5-49.0 HD2 PRO 40 - QG ARG 348 far 0 97 0 - 7.6-42.1 HD2 PRO 40 - QG ARG 48 far 0 97 0 - 7.8-13.9 HD3 PRO 58 - QG ARG 348 far 0 85 0 - 8.5-46.9 HA3 GLY 110 - QG ARG 348 far 0 92 0 - 8.6-42.2 HA GLU 81 - QG ARG 348 far 0 100 0 - 9.4-45.8 HA GLU 81 - QG ARG 48 far 0 100 0 - 9.4-15.4 HA ARG 48 - QG ARG 348 far 0 100 0 - 9.7-53.6 HD3 PRO 112 - QG ARG 48 far 0 63 0 - 9.9-20.1 Violated in 0 structures by 0.00 A. Peak 1181 from c13no.peaks (1.78, 1.78, 29.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 48 + QB ARG 48 OK 100 100 - 100 Peak 1182 from c13no.peaks (3.83, 1.78, 29.90 ppm; 4.22 A): 1 out of 9 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 QA GLY 128 - QB ARG 48 far 2 100 3 - 5.4-30.7 HD3 PRO 112 - QB ARG 348 far 0 63 0 - 6.3-44.3 HA GLU 54 - QB ARG 348 far 0 100 0 - 6.9-49.2 HA3 GLY 110 - QB ARG 348 far 0 92 0 - 7.0-43.2 HD2 PRO 40 - QB ARG 348 far 0 97 0 - 9.0-43.2 HD2 PRO 40 - QB ARG 48 far 0 97 0 - 9.0-14.2 HD3 PRO 58 - QB ARG 348 far 0 85 0 - 9.7-46.0 HA GLU 81 - QB ARG 348 far 0 100 0 - 10.0-44.7 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 12 assignments used, quality = 1.00: * HA ARG 48 + QD ARG 48 OK 100 100 100 100 1.8-3.8 1173=100, 2.9/744=53, 1350/2.5=38, ~747=36...(7) HA GLU 54 - QD ARG 348 far 0 100 0 - 5.9-50.2 QA GLY 128 - QD ARG 48 far 0 100 0 - 6.2-30.9 HD3 PRO 58 - QD ARG 348 far 0 85 0 - 7.7-47.0 HA GLU 81 - QD ARG 48 far 0 100 0 - 7.9-15.9 HD3 PRO 112 - QD ARG 348 far 0 63 0 - 8.6-43.9 HD2 PRO 126 - QD ARG 48 far 0 96 0 - 8.6-30.4 HD3 PRO 112 - QD ARG 48 far 0 63 0 - 8.9-18.4 HD2 PRO 40 - QD ARG 348 far 0 97 0 - 8.9-40.9 HD2 PRO 40 - QD ARG 48 far 0 97 0 - 9.2-14.6 HA ARG 48 - QD ARG 348 far 0 100 0 - 9.4-52.1 HA3 GLY 110 - QD ARG 348 far 0 92 0 - 9.8-40.7 Violated in 0 structures by 0.00 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 5 assignments used, quality = 0.99: * HD3 ARG 70 + HA ARG 70 OK 97 100 98 100 2.3-5.1 3.0/1193=58, 1.8/214=49, 3.0/213=48, 5.2=39...(16) HD3 PRO 75 + HA ARG 70 OK 74 93 80 99 1.9-6.8 2688=73, 1.8/2687=64, 2704/314=40, 2678/3.8=27...(16) HD2 ARG 44 - HA ARG 70 far 0 85 0 - 8.7-13.1 HD3 ARG 108 - HA ARG 70 far 0 85 0 - 8.8-31.9 HD2 ARG 44 - HA ARG 370 far 0 85 0 - 9.9-62.9 Violated in 7 structures by 0.06 A. Peak 1189 from c13no.peaks (1.75, 1.75, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HG2 ARG 70 + HG2 ARG 70 OK 78 78 - 100 Peak 1190 from c13no.peaks (1.53, 1.53, 28.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HG3 ARG 70 + HG3 ARG 70 OK 90 90 - 100 Peak 1193 from c13no.peaks (3.62, 1.75, 28.60 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.78: * HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.1-4.1 3.8=97, 2.5/2581=77, 213/1.8=60, 2.9/2607=48...(16) Violated in 1 structures by 0.02 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 2 out of 9 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-4.1 1193=96, 2581/2.5=76, 1.8/213=59, 2607/2.9=47...(15) QB LEU 84 + HA ARG 70 OK 47 97 58 85 2.1-7.5 2.3/2996=74, ~2573=16, ~990=12, 2581/2.5=11...(6) QE MET 83 - HA ARG 70 poor 15 60 55 46 2.2-6.9 1636/2996=29, 996/314=12, 1641/2688=6, 1897/1904=4...(6) QD LYS 80 - HA ARG 70 far 2 100 3 - 4.5-11.8 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 7.0-11.0 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 7.2-14.2 HB2 LEU 86 - HA ARG 370 far 0 83 0 - 7.3-61.8 HG LEU 89 - HA ARG 70 far 0 95 0 - 8.1-16.2 Violated in 1 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 5 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HA ARG 78 far 1 59 3 - 5.0-12.1 QG ARG 108 - HA ARG 78 far 0 100 0 - 5.5-33.1 HB3 ARG 78 - HA ARG 378 far 0 100 0 - 8.0-63.2 HG3 ARG 70 - HA ARG 78 far 0 100 0 - 8.5-13.9 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 4 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-4.0 4.2=95, 1.8/272=60, 2831/3.0=52, ~2816=50...(18) ?HB3 LEU 73 - HA ARG 78 far 2 66 3 - 5.0-12.1 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 8.1-9.9 HG3 ARG 78 - HA ARG 378 far 0 100 0 - 9.1-62.6 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 1.9-4.3 4.2=100 QD ARG 123 - HA ARG 423 far 0 100 0 - 8.8-60.9 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 9 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 5 90 5 - 4.5-5.7 HA GLN 107 - QB ARG 423 far 2 100 3 - 4.1-57.3 HA ARG 108 - QB ARG 423 far 0 97 0 - 5.9-56.0 HA GLN 107 - QB ARG 123 far 0 100 0 - 7.5-15.9 HA LEU 122 - QB ARG 423 far 0 90 0 - 7.9-60.0 HA ARG 108 - QB ARG 123 far 0 97 0 - 8.8-17.5 HA ARG 123 - QB ARG 423 far 0 100 0 - 9.4-63.4 HB2 SER 111 - QB ARG 423 far 0 89 0 - 9.5-50.6 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 5.2-13.3 QD ARG 123 - HG3 ARG 403 far 0 98 0 - 9.0-59.8 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 6 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 5.4-13.4 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 7.0-12.0 HB2 TRP 72 - HG LEU 386 far 0 90 0 - 7.2-57.2 QD ARG 123 - HG2 ARG 403 far 0 97 0 - 7.5-59.1 QD ARG 123 - HG LEU 86 far 0 90 0 - 9.1-23.1 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 11 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLN 101 - HA ARG 123 far 2 76 3 - 3.5-14.6 HG LEU 93 - HA ARG 123 far 2 76 3 - 3.9-18.5 HB VAL 104 - HA ARG 423 far 0 99 0 - 4.8-77.1 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 4.9-12.1 HB2 ARG 103 - HA ARG 423 far 0 78 0 - 5.3-81.2 HB3 PRO 98 - HA ARG 123 far 0 92 0 - 6.4-18.1 HB2 PRO 109 - HA ARG 423 far 0 89 0 - 7.1-76.6 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 7.2-15.0 HB VAL 104 - HA ARG 123 far 0 99 0 - 8.2-14.8 QB ARG 123 - HA ARG 423 far 0 100 0 - 9.4-63.4 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 8 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.5-4.0 4034=80, 1.8/1232=72, 4044/2.9=43, 2.5/1235=38...(13) HB3 ARG 124 - HA ARG 123 poor 15 76 20 - 4.0-6.3 HB2 LEU 122 - HA ARG 123 far 7 68 10 - 3.8-5.9 HB2 LEU 122 - HA ARG 423 far 0 68 0 - 4.9-80.9 HG2 ARG 103 - HA ARG 423 far 0 97 0 - 5.1-82.1 HB ILE 100 - HA ARG 123 far 0 99 0 - 5.1-14.1 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 5.9-14.1 HG2 ARG 123 - HA ARG 423 far 0 100 0 - 8.1-82.5 Violated in 9 structures by 0.11 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 8 assignments used, quality = 0.99: * HG3 ARG 123 + HA ARG 123 OK 99 100 100 99 2.3-3.5 4033=69, 1.8/1231=69, 4043/2.9=41, 2.5/1235=36...(14) HG LEU 89 - HA ARG 123 far 0 81 0 - 5.3-23.3 HG3 PRO 109 - HA ARG 423 far 0 100 0 - 5.9-74.8 HG3 ARG 103 - HA ARG 123 far 0 98 0 - 6.2-15.7 HB2 ARG 108 - HA ARG 423 far 0 97 0 - 6.3-76.0 HG3 ARG 103 - HA ARG 423 far 0 98 0 - 6.8-82.8 HG3 ARG 123 - HA ARG 423 far 0 100 0 - 9.0-82.6 HB2 ARG 108 - HA ARG 123 far 0 97 0 - 9.7-20.0 Violated in 5 structures by 0.06 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 3.93 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-4.3 4.2=81, 1232/2.5=77, 1231/2.5=76, 2.9/612=47...(15) HA LEU 122 + QD ARG 123 OK 27 90 40 76 4.8-6.9 3.6/612=42, 6.9=19, 4.0/4026=15, 4.0/4026=15...(7) HA GLN 107 - QD ARG 423 far 0 100 0 - 5.6-54.6 HA ARG 108 - QD ARG 123 far 0 97 0 - 6.9-16.5 HA ARG 108 - QD ARG 423 far 0 97 0 - 7.7-54.3 HA LEU 122 - QD ARG 423 far 0 90 0 - 8.7-57.5 HA ALA 61 - QD ARG 123 far 0 97 0 - 8.7-16.6 HA ARG 123 - QD ARG 423 far 0 100 0 - 8.8-60.9 HB2 SER 111 - QD ARG 423 far 0 89 0 - 9.3-48.8 HA GLN 107 - QD ARG 123 far 0 100 0 - 9.9-16.1 Violated in 11 structures by 0.08 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 2.3-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 4 76 5 - 4.2-7.1 HB ILE 100 - HA ARG 124 far 0 90 0 - 8.6-15.3 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 2.3-3.0 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 2 assignments used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-3.3 3.4=100 HA ARG 124 - QG ARG 424 far 0 100 0 - 10.0-64.2 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 2.8-4.3 4.4=95, 573/2.1=92, 3.0/4051=87, 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 4 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 1.9-4.2 2653=99, 2.1/1265=94, 1270/3.0=85, 994/3.0=39...(11) HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 1.9-3.8 3.8=100 HD2 ARG 44 - HA ARG 74 far 0 96 0 - 6.5-14.4 HD2 ARG 44 - HA ARG 374 far 0 96 0 - 9.1-64.5 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 60 8 3.8-5.8 997/3.0=7 QG ARG 66 - HA ARG 74 far 0 100 0 - 6.7-11.2 QB ALA 43 - HA ARG 74 far 0 76 0 - 6.7-11.0 QB ALA 43 - HA ARG 374 far 0 76 0 - 9.5-37.6 Violated in 2 structures by 0.02 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 12 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-3.3 3.2=100 QE MET 83 - QD ARG 74 far 7 73 10 - 3.7-8.1 HG2 ARG 78 - QD ARG 74 far 3 60 5 - 2.7-13.4 HB3 GLU 41 - QD ARG 374 far 0 100 0 - 5.5-49.5 HG LEU 86 - QD ARG 74 far 0 99 0 - 6.4-13.3 HG LEU 84 - QD ARG 74 far 0 81 0 - 6.5-10.9 QB ARG 48 - QD ARG 74 far 0 92 0 - 6.8-15.9 HG LEU 87 - QD ARG 74 far 0 97 0 - 6.9-12.0 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 7.7-17.7 HG LEU 86 - QD ARG 374 far 0 99 0 - 8.3-39.0 HG3 PRO 112 - QD ARG 74 far 0 73 0 - 8.7-33.3 HG LEU 87 - QD ARG 374 far 0 97 0 - 9.7-39.4 Violated in 0 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 1 out of 4 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=21, 4.0/994=16...(8) HB3 GLU 81 - QD ARG 74 far 0 87 0 - 7.4-15.1 HB3 GLU 113 - QD ARG 74 far 0 100 0 - 8.4-28.4 QB ARG 46 - QD ARG 74 far 0 100 0 - 9.4-13.8 Violated in 2 structures by 0.02 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.98: * HD3 ARG 108 + HA ARG 108 OK 98 100 100 98 1.8-4.6 1.8/3635=72, 3636=71, 3640/3634=45, 3643/3.0=43...(7) HD3 ARG 108 - HA GLN 107 poor 15 61 25 - 2.6-8.0 HD3 ARG 70 - HA ARG 108 far 0 85 0 - 8.7-33.6 HD3 ARG 108 - HA GLN 407 far 0 61 0 - 9.3-64.7 Violated in 5 structures by 0.07 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 8 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 1.8-4.3 1.8/1273=88, 3635=86, 3639/3634=59, ~3643=33...(7) HD2 ARG 108 - HA GLN 107 poor 18 61 35 87 3.4-7.8 3635/5.4=38, 3.5/3648=29, 3.5/3647=26, 2.5/3633=22...(7) QD ARG 103 - HA GLN 107 poor 15 33 45 - 4.6-9.5 QD ARG 103 - HA ARG 108 far 7 65 10 - 4.8-11.2 HB2 PHE 50 - HA ALA 61 far 3 67 5 - 5.1-7.7 QD ARG 103 - HA ARG 408 far 2 65 3 - 5.7-49.2 QD ARG 103 - HA GLN 407 far 0 33 0 - 7.1-53.3 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 7.5-11.6 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 2 out of 12 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 108 + HA GLN 107 OK 36 61 75 79 3.8-5.9 3647=30, 1.8/3648=30, 2.5/3633=18, ~468=14...(11) HG LEU 89 - HA ARG 108 far 8 78 10 - 4.0-17.9 HG LEU 89 - HA GLN 407 far 0 41 0 - 6.1-59.2 QB GLN 91 - HA ALA 61 far 0 46 0 - 6.5-9.7 HG LEU 89 - HA GLN 107 far 0 41 0 - 6.5-18.0 HG LEU 89 - HA ARG 408 far 0 78 0 - 6.8-62.1 HB2 ARG 78 - HA ARG 108 far 0 99 0 - 8.3-33.3 QB GLN 91 - HA GLN 407 far 0 36 0 - 9.7-38.9 QB GLN 91 - HA ARG 108 far 0 71 0 - 9.7-21.7 HB3 ARG 108 - HA GLN 407 far 0 61 0 - 9.9-65.2 HB3 LEU 87 - HA ARG 108 far 0 83 0 - 10.0-26.2 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 27 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 62 92 80 85 4.1-6.0 ~501=28, 5.7=28, ~3706=25, 1249/3.0=16...(11) HB2 ARG 108 + HA GLN 107 OK 31 61 65 80 4.5-5.7 3648=30, 1.8/3647=24, 2.5/3633=16, ~468=12...(14) HG3 PRO 109 - HA GLN 107 poor 10 51 20 - 3.4-9.0 QD LYS 80 - HA ARG 108 far 4 78 5 - 3.5-28.0 HB3 GLU 53 - HA ALA 61 far 3 42 8 - 3.5-9.0 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 5.3-10.6 QD LYS 80 - HA GLN 107 far 0 41 0 - 5.4-27.8 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.5-5.8 HB2 LEU 86 - HA ARG 108 far 0 100 0 - 5.7-26.6 QB LEU 84 - HA ARG 108 far 0 99 0 - 5.8-23.9 HG2 ARG 78 - HA ARG 108 far 0 100 0 - 6.2-33.7 HG3 ARG 123 - HA ARG 408 far 0 97 0 - 6.9-75.0 HG3 ARG 123 - HA GLN 407 far 0 55 0 - 7.0-74.6 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 7.0-13.5 QE MET 83 - HA ARG 108 far 0 97 0 - 7.2-25.9 HB2 ARG 108 - HA GLN 407 far 0 61 0 - 8.2-65.0 HG3 ARG 103 - HA ARG 408 far 0 83 0 - 8.5-69.4 HB2 ARG 108 - HA ARG 408 far 0 100 0 - 8.7-66.2 QB LEU 84 - HA GLN 107 far 0 58 0 - 8.8-24.5 QB ARG 48 - HA GLN 407 far 0 45 0 - 8.9-38.2 QB LEU 84 - HA ALA 61 far 0 71 0 - 8.9-13.0 HG3 PRO 109 - HA ARG 408 far 0 92 0 - 9.0-65.9 HG3 ARG 123 - HA ARG 108 far 0 97 0 - 9.2-18.0 HG3 ARG 123 - HA GLN 107 far 0 55 0 - 9.6-17.7 HG3 ARG 103 - HA GLN 407 far 0 44 0 - 9.9-70.0 HG2 ARG 70 - HA ARG 108 far 0 85 0 - 9.9-32.4 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 17 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.2 3.4=100 QB ALA 63 + HA ALA 61 OK 39 53 85 87 4.5-5.1 934/207=22, ~178=21, 1697/3.6=20, 3.6/3664=20...(13) QG ARG 108 - HA GLN 107 poor 18 61 40 73 3.1-6.1 5.7=24, 2.5/3648=22, 2.5/3647=19, 2.5/3636=10...(12) QB ALA 117 - HA ARG 408 far 2 99 3 - 2.5-37.9 QB ALA 117 - HA GLN 107 far 0 59 0 - 5.6-10.4 QB ALA 117 - HA ARG 108 far 0 99 0 - 6.0-10.5 QB ALA 117 - HA GLN 407 far 0 59 0 - 6.7-40.1 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 7.5-12.5 QG ARG 108 - HA GLN 407 far 0 61 0 - 7.9-47.3 HB3 ARG 78 - HA ARG 108 far 0 100 0 - 8.3-34.4 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 8.3-11.8 QG ARG 108 - HA ARG 408 far 0 100 0 - 8.5-49.8 QB ALA 117 - HA ALA 61 far 0 73 0 - 9.0-15.4 HB2 LEU 96 - HA ARG 108 far 0 90 0 - 9.4-15.6 HG3 ARG 70 - HA ARG 108 far 0 100 0 - 9.4-33.4 HB2 LEU 96 - HA GLN 107 far 0 49 0 - 9.5-16.1 HB3 ARG 78 - HA GLN 107 far 0 61 0 - 9.7-32.0 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 15 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 QD LYS 80 - QG ARG 108 far 4 78 5 - 1.9-24.4 HB2 LEU 86 - QG ARG 108 far 2 100 3 - 3.9-23.6 HG2 ARG 78 - QG ARG 108 far 2 100 3 - 3.4-31.9 HG3 ARG 103 - QG ARG 108 far 2 83 3 - 4.5-12.6 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 4.9-6.9 QE MET 83 - QG ARG 108 far 0 97 0 - 5.3-24.6 QB LEU 84 - QG ARG 108 far 0 99 0 - 5.8-21.9 HG3 ARG 123 - QG ARG 408 far 0 97 0 - 6.3-55.0 HG3 ARG 103 - QG ARG 408 far 0 83 0 - 7.1-52.7 HB2 ARG 108 - QG ARG 408 far 0 100 0 - 7.2-49.4 HG3 PRO 109 - QG ARG 408 far 0 92 0 - 8.0-47.2 HG3 ARG 123 - QG ARG 108 far 0 97 0 - 8.5-18.0 HG2 ARG 70 - QG ARG 108 far 0 85 0 - 8.5-28.9 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 89 - QG ARG 108 far 2 78 3 - 3.9-17.7 HB2 ARG 78 - QG ARG 108 far 0 99 0 - 5.8-31.4 HG LEU 89 - QG ARG 408 far 0 78 0 - 6.7-43.3 QB GLN 91 - QG ARG 108 far 0 71 0 - 8.1-19.6 HB3 ARG 108 - QG ARG 408 far 0 100 0 - 8.7-49.1 HB3 LEU 87 - QG ARG 108 far 0 83 0 - 8.8-24.1 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.19 A): 2 out of 13 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.7-5.2 4.6=100 HA LEU 62 + HD3 ARG 66 OK 47 85 60 93 2.1-8.3 5.4/2421=48, 211/2439=31, 2417/2.5=30, 1290/1.8=26...(11) HA LYS 80 - HD2 ARG 78 far 11 66 18 - 4.7-10.1 HA LYS 80 - HD3 ARG 66 far 10 97 10 - 5.6-17.9 HA GLU 113 - HD3 ARG 66 lone 5 100 40 13 3.7-27.4 1290/1.8=9, 1292=2, 3845/2808=2 HA GLU 113 - HD3 ARG 366 far 5 100 5 - 5.3-61.4 HD3 PRO 112 - HD3 ARG 366 far 5 99 5 - 4.8-63.0 HD3 PRO 112 - HD3 ARG 66 lone 4 99 30 14 4.7-28.1 185/3.3=4, 1290/1.8=3, 2368/8.4=3, 2417/2.5=3 HA3 GLY 110 - HD3 ARG 66 far 2 85 3 - 5.9-29.1 HD3 PRO 112 - HD2 ARG 78 far 0 69 0 - 7.4-35.8 HA3 GLY 110 - HD2 ARG 78 far 0 53 0 - 7.7-34.5 HA3 GLY 110 - HD2 ARG 378 far 0 53 0 - 9.2-61.4 HA ARG 66 - HD2 ARG 78 far 0 71 0 - 9.8-16.3 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 2.5-5.2 4.6=100 HA LEU 62 + HD2 ARG 66 OK 61 85 75 96 3.2-8.7 5.4/2422=50, 211/940=32, 2417/2.5=31, 4.0/2277=26...(13) HA GLU 113 + HD2 ARG 66 OK 20 100 53 39 3.2-26.3 3837/2277=26, 3836/2268=12, 184=3, 1289/1.8=3 HA LYS 80 - HD2 ARG 66 far 12 97 13 - 6.3-17.3 HA LYS 80 - HD2 ARG 78 far 11 63 18 - 4.7-10.1 HD3 PRO 112 - HD2 ARG 66 poor 8 99 40 20 4.8-27.3 185/3.3=4, 779/2268=4, 2368/8.4=3, 778/2277=3...(6) HA GLU 113 - HD2 ARG 366 far 7 100 8 - 4.9-62.0 HD3 PRO 112 - HD2 ARG 366 far 5 99 5 - 5.6-63.6 HA3 GLY 110 - HD2 ARG 66 far 0 85 0 - 7.1-28.7 HD3 PRO 112 - HD2 ARG 78 far 0 66 0 - 7.4-35.8 HA3 GLY 110 - HD2 ARG 78 far 0 51 0 - 7.7-34.5 HA3 GLY 110 - HD2 ARG 378 far 0 51 0 - 9.2-61.4 HA ARG 66 - HD2 ARG 78 far 0 68 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A): 1 out of 8 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 3.7-5.2 4.6=100 HB3 PHE 92 - HA ARG 66 far 14 95 15 - 5.7-8.4 HB3 PHE 47 - HA ARG 66 far 10 100 10 - 5.8-9.1 HD3 ARG 66 - HA GLU 413 far 3 58 5 - 5.3-61.4 HD3 ARG 66 - HA GLU 113 lone 2 58 35 12 3.7-27.4 1.8/1290=8, 1289=3 HB3 PHE 92 - HA GLU 113 far 1 50 3 - 6.4-18.7 HB3 PHE 92 - HA GLU 413 far 0 50 0 - 7.2-61.7 HD2 ARG 78 - HA ARG 66 far 0 71 0 - 9.8-16.3 Violated in 2 structures by 0.01 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 5 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 341 far 0 68 0 - 8.1-59.0 HB2 MET 83 - HA GLU 41 far 0 68 0 - 8.2-16.1 HB VAL 77 - HA GLU 41 far 0 100 0 - 8.5-22.9 HB VAL 77 - HA GLU 341 far 0 100 0 - 8.6-58.1 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 9 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.3-3.9 2203=100, 1.8/2204=72, 2219/2.9=54, 2220/3.6=40...(17) HG2 GLU 113 - HA GLN 59 far 16 90 18 - 2.7-25.9 HG2 GLU 113 - HA GLN 359 far 2 90 3 - 4.9-63.6 QB GLU 90 - HA GLN 359 far 0 78 0 - 6.5-44.9 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 7.8-15.7 QG GLN 107 - HA GLN 59 far 0 97 0 - 8.6-22.7 QB GLU 90 - HA ARG 346 far 0 39 0 - 9.0-46.8 QG GLN 107 - HA ARG 346 far 0 53 0 - 9.4-35.2 QB GLU 90 - HA ARG 46 far 0 39 0 - 9.6-12.8 Violated in 7 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 8 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-2.5 3.0=100 QB ARG 70 + HA GLU 67 OK 44 57 93 84 1.9-4.7 3.3/2593=27, 989/196=24, 3.3/2591=23, 2.5/2596=22...(10) QG PRO 75 - HA GLU 67 far 2 74 3 - 3.7-12.0 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 7.8-19.5 QB GLU 76 - HA GLU 67 far 0 81 0 - 8.0-15.8 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 8.8-28.0 HB2 GLU 113 - HA GLU 67 far 0 84 0 - 8.9-30.1 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 9.5-62.0 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.32 A): 2 out of 4 assignments used, quality = 0.99: * HG3 GLU 60 + HA GLU 60 OK 98 100 100 98 2.5-3.4 2226=56, 2239/3.0=40, 1.8/2227=39, ~138=32...(18) HG2 GLU 67 + HA GLU 67 OK 68 70 100 97 2.1-3.8 4.0=58, 1.8/191=51, 950/3.0=37, ~2468=25...(11) HB2 LEU 87 - HA GLU 67 far 0 54 0 - 7.8-11.3 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.9-4.0 1339=100, 159/1.8=66, 3.0/2335=64, 3.0/2334=64...(16) HA ALA 63 + HG3 GLN 64 OK 29 85 35 96 4.6-6.6 3.6/908=43, ~2326=33, ~2321=25, 5.4/1339=23...(17) HA TYR 52 - HG3 GLN 64 far 4 85 5 - 4.8-7.5 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 5.5-8.9 HD2 PRO 58 - HG3 GLN 64 far 0 60 0 - 9.3-11.4 Violated in 16 structures by 0.38 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.9-3.9 159=100, 1339/1.8=80, 2.9/907=59, ~2335=39...(19) HA ALA 63 + HG2 GLN 64 OK 37 85 45 97 4.7-5.8 2.1/2326=56, 3.6/907=50, 2.9/895=35, 5.4/159=27...(13) HA TYR 52 - HG2 GLN 64 far 0 85 0 - 5.4-7.2 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 5.9-8.7 HD2 PRO 58 - HG2 GLN 64 far 0 60 0 - 8.9-10.7 Violated in 5 structures by 0.05 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 8 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.9-4.0 1336=75, 1.8/159=65, 2335/3.0=63, 2334/3.0=63...(17) HG3 GLN 64 - HA TYR 52 far 2 71 3 - 4.8-7.5 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.3-10.7 HG2 GLU 113 - HA GLN 64 far 0 89 0 - 8.7-28.6 QB GLU 90 - HA TYR 352 far 0 64 0 - 8.7-50.0 HG2 GLN 59 - HA GLN 64 far 0 83 0 - 9.2-12.7 QB GLU 90 - HA TYR 52 far 0 64 0 - 9.8-13.2 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 10.0-12.6 Violated in 17 structures by 0.45 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 3 out of 12 assignments used, quality = 1.00: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.2-2.6 3.0=86, 2335/1339=40, 3.0/159=34, 910/2.9=29...(18) QB GLU 67 + HA GLN 64 OK 66 85 100 77 2.0-3.8 2466=28, 2.5/2454=26, 2.5/2453=26, 951/9.0=17...(10) QG GLU 53 + HA TYR 52 OK 44 63 88 79 2.9-4.6 2084=24, 801/3.6=23, 2088/3.7=19, 2089/69=18...(13) HB2 LEU 68 - HA GLN 64 far 6 78 8 - 3.9-8.2 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 5.2-8.2 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 6.5-9.5 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 7.6-8.8 QB GLN 71 - HA GLN 64 far 0 100 0 - 7.7-9.8 QG GLU 53 - HA GLN 64 far 0 96 0 - 8.2-10.6 QG GLU 90 - HA TYR 352 far 0 71 0 - 8.6-50.5 QG GLU 53 - HA TYR 352 far 0 63 0 - 9.7-59.5 QB GLU 67 - HA TYR 52 far 0 53 0 - 9.9-12.9 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 4 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 5.8-9.5 HG2 PRO 58 - HG2 GLN 64 far 0 78 0 - 8.9-11.3 QG GLU 54 - HG2 GLN 364 far 0 85 0 - 9.2-54.0 Violated in 0 structures by 0.00 A. Peak 1345 from c13no.peaks (2.14, 2.73, 34.43 ppm; 3.08 A): 1 out of 6 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 - 4.5-6.4 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 5.0-6.7 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 5.5-7.9 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 6.4-10.6 QG GLU 90 - HG2 GLN 364 far 0 100 0 - 8.1-50.8 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 9 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=51, 2628/3.0=41, 2626/3.6=27...(7) QG GLN 82 + HA GLN 82 OK 53 59 100 91 2.0-3.3 3.3=83, 1056/2.9=43, 1052/346=4, ~1354=4 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 6.1-29.9 QB GLU 90 - HA GLN 82 far 0 40 0 - 7.6-12.3 HG2 GLU 113 - HA GLN 382 far 0 48 0 - 8.2-60.5 QG GLN 82 - HA GLN 382 far 0 59 0 - 8.6-45.7 QG GLN 107 - HA GLN 82 far 0 54 0 - 8.9-26.1 HG2 GLU 113 - HA GLN 71 far 0 90 0 - 9.8-32.8 QB GLU 90 - HA GLN 371 far 0 78 0 - 10.0-38.9 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 3 out of 11 assignments used, quality = 0.99: * HA GLN 71 + HG3 GLN 71 OK 98 100 100 98 2.1-3.7 1348=64, 1355/1.8=61, 3.0/2628=44, 3.6/2626=29...(8) HA GLN 82 + QG GLN 82 OK 65 67 100 97 2.0-3.3 3.3=92, 2.9/1056=46, 2933/2934=20, ~305=7...(6) HB3 SER 79 + QG GLN 82 OK 26 86 83 36 1.8-5.1 326/2934=31, 2846/7.1=8 HB3 SER 111 - QG GLN 82 far 2 91 3 - 4.5-29.9 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 5.7-10.9 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 7.8-11.8 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 7.8-15.7 HB3 SER 111 - QG GLN 382 far 0 91 0 - 8.1-45.6 HA PRO 112 - QG GLN 82 far 0 100 0 - 8.3-29.0 HA GLN 82 - QG GLN 382 far 0 67 0 - 8.6-45.7 HB3 SER 79 - QG GLN 382 far 0 86 0 - 8.8-42.1 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.7-3.8 221=99, 3.0/271=58, 1348/1.8=54, 3.6/2622=34...(9) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 6.0-11.6 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 8.4-14.0 Violated in 9 structures by 0.06 A. Peak 1358 from c13no.peaks (2.37, 2.37, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 67 + HG2 GLU 67 OK 100 100 - 100 Peak 1359 from c13no.peaks (2.25, 2.25, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 67 + HG3 GLU 67 OK 100 100 - 100 Peak 1360 from c13no.peaks (2.25, 2.37, 35.40 ppm; 2.44 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 4.0-7.4 HG2 PRO 40 - HG2 GLU 367 far 0 95 0 - 6.1-62.8 HG3 GLU 113 - HG2 GLU 67 far 0 57 0 - 6.6-30.2 HB2 PRO 38 - HG2 GLU 67 far 0 95 0 - 9.5-22.2 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 7 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 0 85 0 - 4.5-7.1 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 4.7-6.8 HB2 PRO 112 - HG2 GLU 67 far 0 73 0 - 6.6-29.7 HG3 PRO 40 - HG2 GLU 367 far 0 97 0 - 6.9-61.3 QB GLN 59 - HG2 GLU 67 far 0 96 0 - 8.9-13.1 HG3 MET 83 - HG2 GLU 67 far 0 63 0 - 9.6-14.9 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 3 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-3.8 4.0=100 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 8.2-11.3 HA2 GLY 39 - HG2 GLU 367 far 0 100 0 - 8.9-63.1 Violated in 0 structures by 0.00 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.5-3.8 4.0=100 HA GLU 60 - HG3 GLU 67 far 0 97 0 - 7.8-11.9 HA2 GLY 39 - HG3 GLU 367 far 0 100 0 - 9.0-63.1 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): 3 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 99 2.3-3.0 3.0=99 HA3 GLY 57 + HB2 GLU 60 OK 49 97 93 54 2.9-4.8 5.7/2465=13, 2228/1.8=11, 2.9/823=11, ~824=11...(10) HA GLU 60 - HB3 GLN 64 far 0 62 0 - 6.0-7.3 HA GLU 60 - QB GLU 67 far 0 97 0 - 6.5-9.1 HA2 GLY 39 - QB GLU 367 far 0 100 0 - 6.6-43.5 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 7.1-8.5 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 7.3-9.7 HA LEU 86 - HB2 GLU 360 far 0 73 0 - 8.2-66.1 HA ALA 117 - HB2 GLU 60 far 0 56 0 - 8.5-20.0 HA GLU 53 - HB3 GLN 64 far 0 48 0 - 9.5-12.7 HA3 GLY 57 - HB3 GLN 64 far 0 67 0 - 9.6-11.6 HA GLU 76 - QB GLU 67 far 0 85 0 - 9.8-16.1 HA2 GLY 39 - QB GLU 67 far 0 100 0 - 9.9-18.5 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 6 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-3.7 2907=95, 1.8/2906=56, 1051/3.0=42, 1058/3.6=33...(16) HG3 GLU 113 - HA GLU 81 far 12 100 13 - 2.7-29.0 HB2 MET 83 - HA GLU 81 far 3 100 3 - 4.9-7.3 HG3 GLU 113 - HA GLU 381 far 2 100 3 - 4.7-55.2 HB VAL 77 - HA GLU 81 far 0 60 0 - 5.5-13.5 HB VAL 77 - HA GLU 381 far 0 60 0 - 9.3-56.9 Violated in 3 structures by 0.02 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 7 assignments used, quality = 0.49: HB2 PHE 92 + HA LEU 89 OK 49 56 100 88 1.8-3.7 4.0/2935=37, 2.4/3192=33, 473/3.0=31, 1158/6.4=23...(9) HD3 ARG 108 - HA LEU 89 far 2 62 3 - 5.4-20.1 HA CYS 69 - HA GLN 71 far 0 56 0 - 5.8-6.7 HD3 ARG 108 - HA GLN 82 far 0 83 0 - 6.6-27.6 HD3 ARG 108 - HA LEU 389 far 0 62 0 - 7.9-63.4 HA CYS 69 - HA GLN 82 far 0 98 0 - 9.5-14.5 HA CYS 69 - HA LEU 89 far 0 78 0 - 9.7-12.1 Violated in 1 structures by 0.03 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 5 assignments used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 2.9-3.8 3.7=96, 326/1.8=83, 3.0/3037=40, ~1085=28...(8) HA ALA 63 - HG3 GLU 85 far 0 63 0 - 8.3-16.5 HA GLU 114 - HG3 GLU 385 far 0 93 0 - 9.1-57.2 HA ALA 42 - HG3 GLU 385 far 0 93 0 - 9.1-56.7 HA GLU 114 - HG3 GLU 85 far 0 93 0 - 9.8-21.7 Violated in 10 structures by 0.06 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 2.3-3.9 326=100, 1389/1.8=70, 3.0/1085=37, ~3037=24 HA GLU 85 - HG2 GLU 81 poor 16 65 25 - 3.0-10.0 HA GLU 114 - HG2 GLU 81 far 1 56 3 - 4.8-27.3 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 6.9-19.4 HA GLU 114 - HG2 GLU 381 far 0 56 0 - 7.7-55.6 HA ALA 63 - HG2 GLU 85 far 0 63 0 - 8.8-16.4 HA GLU 114 - HG2 GLU 85 far 0 93 0 - 9.5-23.1 Violated in 17 structures by 0.20 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 - 6.9-12.2 HD2 ARG 70 + HG2 GLN 91 far 0 87 0 - 8.4-15.8 QD ARG 74 + HG2 GLN 91 far 0 92 0 - 8.6-16.7 HD3 PRO 97 + HG2 GLN 91 far 0 68 0 - 9.2-13.3 Violated in 20 structures by 3.34 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 2.5-3.8 4.0=100 HA PHE 92 + HG2 GLN 91 OK 73 76 100 96 2.9-6.1 3230/3213=43, 3229/3214=43, 6.8=37, 1407/1.8=33...(10) QA GLY 127 - HG2 GLN 91 far 2 100 3 - 5.8-31.3 HB3 SER 111 - HG2 GLN 91 far 0 73 0 - 7.4-22.0 HA ARG 46 - HG2 GLN 91 far 0 97 0 - 7.6-10.3 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 8.1-19.3 HA GLN 91 - HG2 GLN 391 far 0 100 0 - 8.2-71.6 HA GLN 105 - HG2 GLN 391 far 0 100 0 - 8.6-64.9 HA PRO 112 - HG2 GLN 391 far 0 97 0 - 8.7-63.5 Violated in 0 structures by 0.00 A. Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 HIS 51 + HG3 GLN 91 far 0 100 0 - 7.2-12.6 Violated in 20 structures by 3.36 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 10 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.6-4.1 4.0=100 HA PHE 92 + HG3 GLN 91 OK 70 76 95 97 3.3-6.7 3229/3216=46, 3230/3215=44, 5.8/1155=41, 6.8=37...(8) QA GLY 127 - HG3 GLN 91 far 2 100 3 - 5.9-29.8 HA GLN 91 - HG3 GLN 391 far 0 100 0 - 6.9-70.1 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 7.2-10.6 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 8.2-18.9 HA PRO 112 - HG3 GLN 391 far 0 97 0 - 8.7-62.0 HB3 SER 111 - HG3 GLN 91 far 0 73 0 - 8.9-21.1 HA GLN 105 - HG3 GLN 391 far 0 100 0 - 9.1-63.5 HA PHE 92 - HG3 GLN 391 far 0 76 0 - 9.6-67.3 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB3 HIS 51 + HA GLN 91 far 2 90 3 - 5.5-12.3 HB3 CYS 49 + HA GLN 91 far 0 99 0 - 7.5-10.7 Violated in 19 structures by 3.08 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 7 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 99 100 100 99 2.4-3.4 3.4=97, 3.6/3450=29, 3.0/1192=16, 6.1/1613=15...(13) HA PRO 98 - QG GLU 99 far 10 97 10 - 4.6-6.5 HA PRO 98 - QG GLU 399 far 5 97 5 - 1.7-60.8 HA ALA 102 - QG GLU 99 far 0 85 0 - 5.6-8.4 HA GLU 99 - QG GLU 399 far 0 100 0 - 5.8-63.5 HA ALA 102 - QG GLU 399 far 0 85 0 - 6.7-61.4 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 8.2-11.8 Violated in 8 structures by 0.02 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 120 + HA GLN 101 far 6 78 8 - 4.1-12.9 HB2 ASP 120 + HA GLN 401 far 2 78 3 - 7.0-74.1 QD ARG 48 + HA GLN 401 far 0 92 0 - 8.5-44.4 Violated in 18 structures by 5.16 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 2.0-3.1 3.3=100 QA GLY 106 - QG GLN 105 poor 16 78 20 - 2.8-5.3 QA GLY 121 - QG GLN 105 far 5 100 5 - 3.7-14.0 HA GLN 91 - QG GLN 405 far 2 100 3 - 4.4-48.1 HA GLN 105 - HG2 GLN 101 far 2 68 3 - 4.4-10.8 QA GLY 127 - HG2 GLN 101 far 0 66 0 - 5.5-22.8 HA GLN 105 - HG2 GLN 401 far 0 68 0 - 5.8-73.8 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 6.7-10.8 QA GLY 121 - HG2 GLN 101 far 0 68 0 - 6.7-15.1 HA PHE 92 - QG GLN 405 far 0 85 0 - 6.8-51.3 HB3 SER 111 - QG GLN 105 far 0 83 0 - 7.1-15.5 HA PHE 92 - HG2 GLN 401 far 0 51 0 - 7.7-71.7 HA GLN 91 - QG GLN 105 far 0 100 0 - 7.8-17.4 HA GLN 91 - HG2 GLN 401 far 0 67 0 - 8.0-68.3 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 8.0-12.0 HB3 SER 111 - HG2 GLN 101 far 0 50 0 - 8.2-17.1 QA GLY 121 - QG GLN 405 far 0 100 0 - 8.4-38.6 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 8.5-12.0 QA GLY 127 - QG GLN 105 far 0 99 0 - 8.5-19.1 HA PHE 92 - QG GLN 105 far 0 85 0 - 8.5-16.6 QA GLY 106 - QG GLN 405 far 0 78 0 - 8.8-33.4 QA GLY 121 - HG2 GLN 401 far 0 68 0 - 9.0-54.8 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 9.0-13.3 QA GLY 127 - QG GLN 405 far 0 99 0 - 9.1-39.1 QA GLY 106 - HG2 GLN 401 far 0 46 0 - 9.4-51.7 HA GLN 105 - QG GLN 405 far 0 100 0 - 9.5-53.0 HA PRO 112 - QG GLN 105 far 0 99 0 - 9.5-14.4 HA GLN 59 - HG2 GLN 401 far 0 53 0 - 9.7-73.1 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 8 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-3.2 3.4=100 HA ARG 108 - QG GLN 107 far 17 96 18 - 3.3-6.3 HA LEU 122 - QG GLN 107 far 4 89 5 - 4.1-13.7 HA ARG 123 - QG GLN 407 far 2 100 3 - 4.4-57.6 HA LEU 122 - QG GLN 407 far 2 89 3 - 1.9-55.6 HA ARG 123 - QG GLN 107 far 0 100 0 - 6.8-17.4 HB2 SER 111 - QG GLN 107 far 0 87 0 - 8.1-13.3 HA ARG 108 - QG GLN 407 far 0 96 0 - 9.0-45.6 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 11 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.1-3.7 3.6=100 HD3 PRO 112 + HG2 GLU 113 OK 21 99 33 66 4.3-6.6 ~3771=29, 5.6/3818=24, 571/3817=14, ~3773=10...(7) HA3 GLY 110 - HG2 GLU 113 far 6 81 8 - 3.4-11.7 HA LEU 62 - HG2 GLU 113 far 4 89 5 - 4.5-24.7 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 6.5-27.3 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 6.9-56.5 HA LEU 62 - HG2 GLU 413 far 0 89 0 - 7.1-60.7 HA VAL 104 - HG2 GLU 113 far 0 100 0 - 7.2-15.6 HA LYS 80 - HG2 GLU 113 far 0 99 0 - 7.8-32.4 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 8.1-20.7 HA LYS 80 - HG2 GLU 413 far 0 99 0 - 8.4-56.8 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 11 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.4-3.9 491=98, 3.0/3851=59, 3.0/3850=59, 2.9/1267=49...(18) HD3 PRO 112 - HG3 GLU 113 far 7 99 8 - 4.5-6.8 HA3 GLY 110 - HG3 GLU 113 far 4 81 5 - 3.5-11.5 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 5.3-24.2 HA LYS 80 - HG3 GLU 113 far 0 99 0 - 6.1-31.3 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 6.8-26.5 HA VAL 104 - HG3 GLU 113 far 0 100 0 - 7.4-16.0 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 7.5-55.4 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 8.5-60.8 HA LYS 80 - HG3 GLU 413 far 0 99 0 - 8.5-55.7 HD3 PRO 58 - HG3 GLU 113 far 0 89 0 - 9.9-21.3 Violated in 14 structures by 0.20 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 25 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.3-2.6 3.0=100 HA3 GLY 110 - HB3 GLU 113 far 2 81 3 - 4.5-10.9 HA LYS 80 - HB2 ARG 74 far 2 72 3 - 3.5-12.8 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 4.9-6.5 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 5.3-32.1 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 5.5-29.9 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 5.8-7.4 HA3 GLY 110 - HB3 GLU 381 far 0 32 0 - 6.6-60.9 HA3 GLY 110 - HB3 GLU 81 far 0 32 0 - 6.7-31.2 HD3 PRO 112 - HB3 GLU 381 far 0 45 0 - 6.8-62.0 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 7.1-23.1 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 7.4-15.6 HA ARG 66 - HB2 ARG 74 far 0 75 0 - 7.9-13.1 HA LYS 80 - HB3 GLU 113 far 0 99 0 - 8.3-30.5 HA ARG 66 - HB3 GLU 113 far 0 100 0 - 8.5-25.4 HA3 GLY 110 - HB3 GLU 413 far 0 81 0 - 8.5-67.1 HD3 PRO 58 - HB3 GLU 113 far 0 89 0 - 8.7-21.9 HA GLU 113 - HB3 GLU 381 far 0 47 0 - 8.7-60.2 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 8.8-59.8 HA ARG 66 - HB3 GLU 413 far 0 100 0 - 8.9-57.5 HA LEU 62 - HB3 GLU 81 far 0 37 0 - 9.0-18.0 HA3 GLY 110 - HB2 ARG 74 far 0 54 0 - 9.3-37.0 HD3 PRO 112 - HB2 ARG 74 far 0 72 0 - 9.6-37.2 HA VAL 104 - HB3 GLU 113 far 0 100 0 - 9.8-15.6 HA LYS 80 - HB3 GLU 413 far 0 99 0 - 10.0-57.7 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 3 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 2.6-4.0 504=100, 502/1.8=77, 3.0/3869=53, 3.6/3870=36...(11) HA GLU 85 - HG2 GLU 414 far 0 93 0 - 7.0-56.3 HA GLU 85 - HG2 GLU 114 far 0 93 0 - 7.0-22.3 Violated in 11 structures by 0.12 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.4-3.8 502=100, 504/1.8=76, 3.0/3864=48, 3.6/3865=35...(13) HD2 PRO 58 - QG GLU 54 far 5 99 5 - 4.4-8.2 HA LEU 96 - QG GLU 354 far 2 79 3 - 3.5-58.8 HA LEU 96 - QG GLU 54 far 2 79 3 - 4.9-9.1 HA TYR 52 - QG GLU 354 far 0 92 0 - 5.3-57.7 HA TYR 52 - QG GLU 54 far 0 92 0 - 6.3-8.4 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 6.8-20.6 HA GLU 85 - HG3 GLU 414 far 0 93 0 - 7.3-57.0 HD2 PRO 58 - QG GLU 354 far 0 99 0 - 7.4-58.8 HA ALA 63 - HG3 GLU 114 far 0 93 0 - 9.7-26.5 Violated in 11 structures by 0.16 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 2.0-3.1 3.4=100 HB2 PRO 126 + HA GLU 125 OK 98 99 100 100 4.8-5.6 3.0/4082=85, 3.0/4083=84, 6.0=36, ~606=29...(12) QB GLN 107 - HA GLU 425 far 0 100 0 - 6.8-58.7 QB GLN 107 - HA GLU 125 far 0 100 0 - 7.1-21.3 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 6 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 - HA GLU 125 far 0 100 0 - 6.9-10.8 HB2 LEU 93 - HA GLU 125 far 0 100 0 - 8.0-23.2 HB3 GLN 101 - HA GLU 125 far 0 92 0 - 8.4-20.1 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 8.5-17.3 HB3 ARG 103 - HA GLU 425 far 0 85 0 - 9.8-80.5 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.2-3.0 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 0 95 0 - 7.4-19.1 HB2 GLN 101 - HA GLU 125 far 0 100 0 - 9.7-19.6 Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 7 68 10 - 4.4-12.8 HA ASP 120 - HB2 GLN 101 far 1 51 3 - 5.0-13.7 HA ASP 120 - HB2 GLN 401 far 1 51 3 - 5.1-74.5 HA PRO 58 - HB2 GLN 401 far 0 62 0 - 7.6-74.7 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 8.5-14.4 HA PRO 58 - HB2 GLU 125 far 0 81 0 - 9.4-22.3 HA GLU 125 - HB2 GLN 101 far 0 84 0 - 9.7-19.6 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 125 far 0 99 0 - 8.1-24.9 Violated in 20 structures by 14.77 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 2.0-3.1 3.4=100 HA ASP 120 - QG GLU 125 far 2 68 3 - 4.8-13.0 HA PRO 58 - QG GLU 125 far 0 81 0 - 9.8-18.4 Violated in 0 structures by 0.00 A. Peak 1467 from c13no.peaks (1.97, 1.97, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 53 + HB2 GLU 53 OK 100 100 - 100 QB ARG 70 + QB ARG 70 OK 86 86 - 100 Peak 1468 from c13no.peaks (1.79, 1.79, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 53 + HB3 GLU 53 OK 100 100 - 100 HG2 ARG 78 + HG2 ARG 78 OK 54 54 - 100 Peak 1471 from c13no.peaks (4.23, 1.79, 30.22 ppm; 3.54 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.8 3.0=100 HA THR 56 - HB3 GLU 53 far 2 83 3 - 4.9-6.9 HA3 GLY 57 - HB3 GLU 53 far 2 71 3 - 4.1-9.2 HA GLU 53 - HB3 GLU 353 far 0 100 0 - 6.7-81.6 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 7.3-11.8 HA THR 56 - HB3 GLU 353 far 0 83 0 - 8.1-82.4 HA3 GLY 57 - HB3 GLU 353 far 0 71 0 - 9.7-77.9 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 2 out of 9 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-2.8 3.0=100 HA GLU 67 + QB ARG 70 OK 52 64 98 83 1.9-4.7 2593/3.3=26, 2596/2.5=22, 2481/4.0=21, 2591/3.3=19...(10) HA THR 56 - HB2 GLU 53 far 12 83 15 - 3.9-6.8 HA3 GLY 57 - HB2 GLU 53 far 0 71 0 - 4.8-8.9 HA GLU 53 - HB2 GLU 353 far 0 100 0 - 5.9-82.4 HA2 GLY 39 - QB ARG 70 far 0 62 0 - 7.5-15.6 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 8.0-11.3 HA2 GLY 39 - QB ARG 370 far 0 62 0 - 8.3-42.5 HA THR 56 - HB2 GLU 353 far 0 83 0 - 9.8-82.2 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 9 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.8 3.0=100 HB ILE 100 - HA ALA 117 far 3 70 5 - 4.2-12.7 HB ILE 100 - HA GLU 53 far 0 73 0 - 6.1-12.4 HB2 ARG 108 - HA ALA 417 far 0 62 0 - 6.4-68.7 HB3 GLU 53 - HA GLU 353 far 0 100 0 - 6.7-81.6 HB2 ARG 108 - HA ALA 117 far 0 62 0 - 8.1-14.7 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 8.2-15.3 QB ARG 48 - HA GLU 353 far 0 99 0 - 8.3-50.8 HB ILE 100 - HA GLU 353 far 0 73 0 - 9.0-79.1 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 2 assignments used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 98 1.9-2.1 1521=95, 2.0/1522=30, 1497/3.0=24, 1530/3.0=21...(8) HA LEU 65 - HA ASP 337 far 0 95 0 - 8.2-58.2 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 2 assignments used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 2.0-3.6 1530=83, 1521/3.0=81, 1497/1.8=74, 2.0/1483=39...(8) HA LEU 65 - HB3 ASP 337 far 0 100 0 - 6.4-56.8 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 5 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 - 5.9-14.6 HB3 PHE 50 - HB2 ASP 337 far 0 90 0 - 7.9-58.8 HB2 CYS 69 - HB2 ASP 37 far 0 60 0 - 8.6-18.0 HB2 CYS 69 - HB2 ASP 337 far 0 60 0 - 9.6-56.0 Violated in 0 structures by 0.00 A. Peak 1479 from c13no.peaks (2.79, 2.64, 41.87 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HB3 ASP 37 far 0 76 0 - 5.6-13.5 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.74: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-5.2 2.0/1476=92, ~1497=71, ~1529=67, ~1475=67...(12) HB3 PRO 38 + HB3 ASP 37 OK 25 99 25 100 5.7-6.9 2.9/1476=81, ~1497=58, ~1529=55, 1498/1.8=52...(12) HB2 GLU 41 - HB3 ASP 37 far 4 81 5 - 5.6-12.2 QB PRO 75 - HB3 ASP 37 far 2 90 3 - 6.1-20.5 Violated in 3 structures by 0.03 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 - 4.1-12.4 HB2 GLN 64 + HB3 ASP 337 far 0 83 0 - 8.7-58.0 HB2 LEU 87 + HB3 ASP 37 far 0 73 0 - 9.1-19.9 HG3 GLU 76 + HB3 ASP 37 far 0 85 0 - 9.9-25.2 Violated in 19 structures by 3.65 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 1 out of 7 assignments used, quality = 0.88: HA ALA 117 + HB3 ASP 120 OK 88 97 93 98 2.8-6.4 1492/1.8=71, 3899=53, 2.1/1487=50, ~1490=34...(7) HA3 GLY 57 - HB3 ASP 120 far 2 76 3 - 4.1-18.2 HA3 GLY 57 - HB3 ASP 420 far 0 76 0 - 6.3-69.6 HA THR 56 - HB3 ASP 120 far 0 78 0 - 6.8-19.9 HA ALA 117 - HB3 ASP 420 far 0 97 0 - 7.6-70.7 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 8.2-19.0 HA GLU 60 - HB3 ASP 420 far 0 99 0 - 9.5-63.7 Violated in 9 structures by 0.35 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 2 out of 9 assignments used, quality = 0.90: HB VAL 119 + HB3 ASP 120 OK 77 81 98 98 4.1-5.3 2.1/1488=53, 4.5/1494=47, 1489/1.8=46, ~1491=37...(10) HG2 PRO 58 + HB3 ASP 120 OK 55 96 85 68 2.0-15.8 1489/1.8=28, 1536=18, 805/1494=17, 1755/1488=13...(8) HG2 PRO 58 - HB3 ASP 420 far 5 96 5 - 3.7-69.7 HB VAL 119 - HB3 ASP 420 far 2 81 3 - 4.3-72.4 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 6.2-14.2 HG3 GLU 114 - HB3 ASP 420 far 0 81 0 - 7.1-66.5 HB2 LEU 89 - HB3 ASP 120 far 0 89 0 - 8.7-17.7 HG3 GLU 113 - HB3 ASP 420 far 0 71 0 - 9.0-62.5 HG3 GLU 114 - HB3 ASP 120 far 0 81 0 - 9.2-14.3 Violated in 8 structures by 0.27 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 117 + HB3 ASP 120 OK 92 100 93 100 3.9-6.5 2.1/1485=88, 1490/1.8=75, ~1492=60, 1320/1493=47...(10) HB2 LEU 96 - HB3 ASP 120 far 2 68 3 - 3.8-13.5 QB ALA 117 - HB3 ASP 420 far 0 100 0 - 6.8-41.2 QG ARG 108 - HB3 ASP 120 far 0 97 0 - 8.2-15.9 Violated in 19 structures by 0.61 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 3.1-5.1 1491/1.8=76, 806/1494=74, 1761/3.0=72, 2.1/1486=52...(12) QG2 VAL 119 - HB3 ASP 420 far 2 96 3 - 4.9-42.2 Violated in 16 structures by 0.19 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 2 out of 12 assignments used, quality = 0.95: HB VAL 119 + HB2 ASP 120 OK 88 90 100 98 3.6-4.8 3968/1496=51, 2.1/1491=50, 1486/1.8=44, ~1488=39...(9) HG2 PRO 58 + HB2 ASP 120 OK 55 99 85 65 1.9-14.4 1486/1.8=31, 805/1496=18, 1755/1491=15, 1566/1495=14...(7) HG2 PRO 58 - HB2 ASP 420 far 5 99 5 - 1.9-70.5 HB VAL 119 - HB2 ASP 420 far 0 90 0 - 5.9-73.2 QG GLU 54 - HB2 ASP 120 far 0 97 0 - 6.3-13.5 HG2 PRO 97 - HB2 ASP 120 far 0 57 0 - 6.3-11.8 HG3 GLU 114 - HB2 ASP 420 far 0 90 0 - 7.1-67.3 HG2 PRO 97 - HB2 ASP 420 far 0 57 0 - 7.1-75.3 HB2 LEU 89 - HB2 ASP 120 far 0 96 0 - 7.7-17.5 HG3 GLU 113 - HB2 ASP 420 far 0 57 0 - 9.2-63.8 QG GLU 54 - HB2 ASP 420 far 0 97 0 - 9.5-56.7 HG3 GLU 114 - HB2 ASP 120 far 0 90 0 - 9.7-13.5 Violated in 4 structures by 0.07 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.62: QB ALA 117 + HB2 ASP 120 OK 62 100 63 100 4.5-6.6 2.1/1492=88, 1487/1.8=80, ~1485=64, ~3899=62...(9) HB2 LEU 96 - HB2 ASP 120 far 2 68 3 - 3.1-13.1 QB ALA 117 - HB2 ASP 420 far 0 100 0 - 8.0-41.0 QG ARG 108 - HB2 ASP 120 far 0 97 0 - 9.4-16.2 QG ARG 108 - HB2 ASP 420 far 0 97 0 - 9.9-51.2 Violated in 20 structures by 1.38 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 119 + HB2 ASP 120 OK 96 96 100 100 2.9-4.7 1488/1.8=83, 1761/3.0=75, 3981/1496=73, 2.1/1489=56...(12) QG2 VAL 119 - HB2 ASP 420 far 2 96 3 - 5.9-42.9 Violated in 0 structures by 0.00 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.82: HA ALA 117 + HB2 ASP 120 OK 82 97 85 99 3.1-6.0 1485/1.8=75, 3900=52, 2.1/1490=50, ~1487=37...(9) HA3 GLY 57 - HB2 ASP 120 far 11 76 15 - 4.5-16.8 HA3 GLY 57 - HB2 ASP 420 far 2 76 3 - 5.1-70.8 HA THR 56 - HB2 ASP 120 far 0 78 0 - 5.8-18.6 HA GLU 60 - HB2 ASP 420 far 0 99 0 - 8.4-64.9 HA GLU 53 - HB2 ASP 120 far 0 100 0 - 8.5-14.7 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 8.8-17.4 HA ALA 117 - HB2 ASP 420 far 0 97 0 - 9.2-70.5 HA THR 56 - HB2 ASP 420 far 0 78 0 - 9.5-70.7 Violated in 19 structures by 1.00 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.99: H GLY 121 + HB3 ASP 120 OK 99 100 100 99 2.6-4.2 1495/1.8=74, 597/1494=63, 4.6=56, 592/1323=37...(12) H VAL 104 - HB3 ASP 120 far 2 100 3 - 3.6-13.3 H ALA 115 - HB3 ASP 420 far 2 78 3 - 4.6-67.7 H GLY 128 - HB3 ASP 120 far 0 60 0 - 6.4-18.4 H VAL 104 - HB3 ASP 420 far 0 100 0 - 8.2-74.4 H GLY 121 - HB3 ASP 420 far 0 100 0 - 8.2-72.1 H ALA 115 - HB3 ASP 120 far 0 78 0 - 8.3-11.1 Violated in 1 structures by 0.02 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.97: H ASP 120 + HB3 ASP 120 OK 97 99 100 98 2.2-3.0 804/1.8=73, 4.1=50, 597/1493=38, 806/1488=24...(12) H ASP 120 - HB3 ASP 420 far 0 99 0 - 6.3-72.3 H ALA 55 - HB3 ASP 120 far 0 100 0 - 8.0-18.4 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 7 assignments used, quality = 0.99: H GLY 121 + HB2 ASP 120 OK 99 100 100 99 3.0-4.1 1493/1.8=75, 597/1496=60, 4.6=57, 1320/1490=32...(12) H VAL 104 - HB2 ASP 120 far 2 100 3 - 4.5-12.7 H ALA 115 - HB2 ASP 420 far 2 78 3 - 5.1-68.5 H GLY 128 - HB2 ASP 120 far 0 60 0 - 7.6-18.4 H VAL 104 - HB2 ASP 420 far 0 100 0 - 8.3-75.2 H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.5-11.7 H GLY 121 - HB2 ASP 420 far 0 100 0 - 10.0-71.8 Violated in 17 structures by 0.15 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.94: H ASP 120 + HB2 ASP 120 OK 94 96 100 99 2.1-2.9 1494/1.8=73, 804=65, 597/1495=39, 3981/1491=24...(11) H ALA 55 - HB2 ASP 120 far 0 100 0 - 6.4-17.5 H ASP 120 - HB2 ASP 420 far 0 96 0 - 8.0-73.1 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 2 assignments used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 1.9-3.0 1529=81, 1475/3.0=80, 1530/1.8=68, ~1522=35...(8) HA LEU 65 - HB2 ASP 337 far 0 97 0 - 6.1-57.5 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 = 0.99: HB3 PRO 38 + HB2 ASP 37 OK 96 99 98 100 5.3-5.9 2.9/1497=74, ~1476=49, ~1530=48, ~1522=44...(13) QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.6-4.4 2.0/1497=87, ~1476=61, ~1530=59, ~1475=57...(13) HB2 GLU 41 - HB2 ASP 37 far 4 81 5 - 5.0-10.5 QB PRO 75 - HB2 ASP 37 far 0 90 0 - 6.2-20.2 Violated in 0 structures by 0.00 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HA3 GLY 39 OK 100 100 100 100 1.9-3.8 1555=96, 1.8/1556=79, 1506/1.8=70, 641/2.9=49...(17) Violated in 8 structures by 0.06 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 96 96 100 100 4.1-5.5 2.3/1556=97, 2.3/1501=95, ~1557=71, ~1505=70...(20) HB2 PRO 38 + HA3 GLY 39 OK 96 96 100 100 5.4-6.1 5.2=75, 1.8/1503=61, 1517/1504=50, ~640=44...(13) HG3 GLU 67 - HA3 GLY 339 far 0 71 0 - 9.2-64.8 HG3 GLU 76 - HA3 GLY 39 far 0 100 0 - 9.6-23.0 Violated in 7 structures by 0.06 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 + HA3 GLY 39 OK 100 100 100 100 3.8-4.9 5.2=69, 1509/1.8=45, ~640=41, 1.8/1502=38...(14) HB2 GLU 41 + HA3 GLY 39 OK 34 68 58 88 4.6-7.0 5.6/1504=39, 736/6.6=26, 5.8/1511=25, 8.1/1501=18...(10) QB PRO 75 - HA3 GLY 39 far 0 97 0 - 8.3-17.0 Violated in 2 structures by 0.01 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.91: QB ALA 42 + HA3 GLY 39 OK 91 100 93 98 2.6-5.8 1510/1.8=72, 646/2.9=57, 1517/5.2=36, 1526/5.9=34...(12) QB ALA 42 - HA3 GLY 339 far 0 100 0 - 7.7-41.7 Violated in 15 structures by 0.50 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 + HA2 GLY 39 OK 81 81 100 100 2.1-3.5 3.7=86, 1.8/1506=71, 1556/1.8=65, ~1501=47...(17) Violated in 4 structures by 0.05 A. Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 40 + HA2 GLY 39 OK 99 99 100 100 1.9-3.7 1554=98, 1501/1.8=74, 1.8/1557=74, ~1556=52...(16) HA VAL 88 - HA2 GLY 339 far 0 95 0 - 9.7-55.2 Violated in 7 structures by 0.07 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 2 out of 6 assignments used, quality = 0.99: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.5-5.3 2.9/1505=91, 2.9/1506=91, 5.5=75, ~1556=70...(17) HB3 TRP 72 + HA2 GLY 39 OK 26 87 43 70 2.4-10.2 1552/1557=25, 1550/1554=19, 1511/1.8=18, 10/4.8=14...(8) HA ARG 44 - HA2 GLY 339 far 5 96 5 - 5.5-60.8 HA ARG 44 - HA2 GLY 39 far 2 96 3 - 4.2-11.6 HB3 TRP 72 - HA2 GLY 339 far 2 87 3 - 6.0-62.2 QB PRO 40 - HA2 GLY 339 far 0 98 0 - 8.8-43.3 Violated in 4 structures by 0.04 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HA2 GLY 39 OK 100 100 100 100 4.1-5.1 2.3/1505=95, 2.3/1506=95, ~1556=76, ~1501=72...(18) HB2 PRO 38 + HA2 GLY 39 OK 55 100 55 100 5.4-6.5 5.2=79, 1517/1510=51, 1.8/1509=48, ~1503=47...(13) HG3 GLU 67 - HA2 GLY 339 far 0 90 0 - 9.0-63.1 Violated in 5 structures by 0.06 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 3 out of 4 assignments used, quality = 1.00: HB3 PRO 38 + HA2 GLY 39 OK 99 100 100 99 3.7-5.7 5.2=62, 1503/1.8=55, ~640=38, ~1534=32...(14) HG3 PRO 40 + HA2 GLY 39 OK 57 60 95 100 4.1-5.5 2.3/1505=89, 2.3/1506=89, ~1556=67, ~1501=63...(16) HB2 GLU 41 + HA2 GLY 39 OK 27 57 55 84 4.6-7.2 5.6/1510=35, 5.8/1507=24, 736/6.6=20, 1503/1.8=19...(9) QB PRO 75 - HA2 GLY 39 far 0 99 0 - 6.8-17.2 Violated in 2 structures by 0.01 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.92: QB ALA 42 + HA2 GLY 39 OK 92 100 93 99 2.8-6.2 1504/1.8=83, 646/2.9=62, 1517/5.2=40, 1526/5.9=38...(12) QB ALA 42 - HA2 GLY 339 far 0 100 0 - 8.8-40.4 Violated in 13 structures by 0.42 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 2 out of 7 assignments used, quality = 0.99: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.5-5.3 2.9/1556=96, 2.9/1501=94, 5.5=81, ~1557=70...(21) HB3 TRP 72 + HA3 GLY 39 OK 31 87 45 78 3.2-10.5 1552/1556=27, 1550/1501=20, 3.8/53=18, 1507/1.8=18...(10) HA ARG 44 - HA3 GLY 39 far 2 96 3 - 2.6-11.2 HA ARG 44 - HA3 GLY 339 far 2 96 3 - 6.2-62.4 HB3 TRP 72 - HA3 GLY 339 far 2 87 3 - 5.1-63.7 QB PRO 40 - HA3 GLY 339 far 0 98 0 - 8.6-44.7 HD3 ARG 78 - HA3 GLY 39 far 0 65 0 - 9.7-26.4 Violated in 2 structures by 0.01 A. Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.78: H GLY 39 + HA2 GLY 39 OK 78 78 100 100 2.3-3.0 2.9=100 H CYS 69 - HA2 GLY 339 far 2 96 3 - 5.3-60.1 H CYS 69 - HA2 GLY 39 far 0 96 0 - 6.5-15.5 H LEU 65 - HA2 GLY 339 far 0 63 0 - 9.9-58.0 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 3 assignments used, quality = 0.78: H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.3-2.9 2.9=100 H CYS 69 - HA3 GLY 339 far 0 96 0 - 6.0-61.6 H CYS 69 - HA3 GLY 39 far 0 96 0 - 6.1-15.9 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 3 assignments used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.3-2.9 2.9=100 H CYS 69 - HA3 GLY 339 far 0 90 0 - 6.0-61.6 H CYS 69 - HA3 GLY 39 far 0 90 0 - 6.1-15.9 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 = 0.77: QB ALA 42 + HB2 PRO 38 OK 77 99 80 97 2.5-7.9 1526/2.2=84, 646/3.9=49, 1504/5.2=38, 1510/5.2=36 Violated in 14 structures by 0.86 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 68 + HB2 PRO 38 far 5 97 5 - 5.5-14.8 QD2 LEU 68 + HB2 PRO 338 far 0 97 0 - 9.1-36.9 Violated in 20 structures by 6.91 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.21 A): 2 out of 11 assignments used, quality = 0.98: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100 HA LEU 89 + HB2 PRO 112 OK 23 87 30 87 1.9-20.8 3177/2266=22, ~1129=19, ~3787=18, ~3813=17...(16) HA LEU 89 - HB2 PRO 412 far 4 87 5 - 3.9-66.1 HA GLN 59 - HB2 PRO 112 far 2 70 3 - 4.7-22.2 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 4.7-7.6 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 5.0-65.4 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 6.3-24.1 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.0-8.7 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 7.7-61.2 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 7.7-30.6 HA LEU 65 - HB3 PRO 38 far 0 83 0 - 9.4-19.1 Violated in 19 structures by 0.26 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 LEU 87 - QD PRO 38 far 0 63 0 - 7.3-18.6 HA CYS 49 - QD PRO 338 far 0 99 0 - 9.6-45.4 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QD PRO 38 OK 100 100 100 100 1.9-2.1 1475=100, 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 2 assignments used, quality = 0.99: HA ASP 37 + QG PRO 38 OK 99 100 100 100 3.8-4.0 1475/2.0=95, 4.8/3=39, 5.2=38, ~1497=32...(13) HA ASP 37 - HG LEU 368 far 0 99 0 - 6.4-61.6 Violated in 20 structures by 0.20 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA LEU 87 - QG PRO 38 far 0 63 0 - 6.6-18.9 HA CYS 49 - HG LEU 68 far 0 98 0 - 7.4-11.4 HA LEU 87 - HG LEU 68 far 0 61 0 - 7.7-11.9 HA PRO 38 - HG LEU 368 far 0 99 0 - 7.8-65.0 HA PRO 38 - HG LEU 68 far 0 99 0 - 9.4-18.9 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 2 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 OK 25 90 48 58 2.4-5.0 2485/2.1=34, 166/2.1=14, ~2505=8, ~2535=5...(9) QD PRO 38 - HG LEU 368 far 0 99 0 - 6.1-45.5 QD PRO 38 - HG LEU 68 far 0 99 0 - 8.8-16.3 HA LEU 65 - QG PRO 338 far 0 92 0 - 9.7-44.2 HA LEU 65 - QG PRO 38 far 0 92 0 - 9.9-18.8 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 1 out of 9 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 7 97 8 - 4.0-7.5 HB2 GLN 64 - HG LEU 68 far 6 79 8 - 3.1-8.9 HG2 PRO 40 - QG PRO 38 far 2 100 3 - 3.2-9.0 HG2 PRO 40 - HG LEU 368 far 0 99 0 - 4.8-62.1 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 7.3-19.6 HB2 PRO 38 - HG LEU 68 far 0 99 0 - 7.6-17.7 HG2 PRO 40 - HG LEU 68 far 0 99 0 - 8.7-15.3 HB2 PRO 38 - HG LEU 368 far 0 99 0 - 9.1-66.3 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 6 assignments used, quality = 0.67: QB ALA 42 + QG PRO 38 OK 67 100 80 83 1.8-6.4 1517/2.2=55, 646/4.8=30, 1504/5.9=23, 1510/5.9=22 QB ALA 42 - HG LEU 68 far 0 99 0 - 6.6-10.3 QB ALA 42 - QG PRO 338 far 0 100 0 - 7.4-27.4 QB ALA 42 - HG LEU 368 far 0 99 0 - 8.5-40.2 Violated in 14 structures by 0.76 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 12 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 ARG 44 - HG LEU 68 far 4 74 5 - 5.0-10.8 HB2 ARG 44 - QG PRO 38 far 2 76 3 - 3.6-12.9 HB3 LEU 68 - QG PRO 338 far 0 97 0 - 6.1-48.8 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.4-9.9 HG3 ARG 70 - QG PRO 38 far 0 100 0 - 6.7-19.3 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 6.9-15.7 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 7.2-11.3 HB2 ARG 44 - QG PRO 338 far 0 76 0 - 9.7-46.4 HB3 LYS 80 - HG LEU 68 far 0 64 0 - 9.9-20.8 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 1 out of 16 assignments used, quality = 0.60: QB ALA 43 + HG LEU 68 OK 60 99 68 89 2.2-7.4 1633/2.1=68, ~1582=38, 2.1/803=11, ~800=11...(8) QB ALA 43 - QG PRO 38 poor 19 100 40 47 2.9-9.1 4.6/1526=38, 1631/8.7=10, 1629/8.8=3, ~3807=3 QG ARG 48 - QG PRO 38 far 2 99 3 - 4.3-15.4 QG ARG 74 - QG PRO 38 far 2 68 3 - 5.2-16.2 QG ARG 66 - HG LEU 68 far 0 79 0 - 5.4-8.4 QG ARG 48 - HG LEU 68 far 0 98 0 - 5.7-10.1 QB ALA 43 - QG PRO 338 far 0 100 0 - 5.8-24.2 HG LEU 45 - HG LEU 68 far 0 99 0 - 6.5-13.1 HG LEU 45 - QG PRO 38 far 0 100 0 - 7.0-12.4 QB ALA 95 - HG LEU 68 far 0 99 0 - 7.2-10.7 QG ARG 48 - QG PRO 338 far 0 99 0 - 8.6-28.6 QB ALA 43 - HG LEU 368 far 0 99 0 - 8.6-39.1 QG ARG 74 - HG LEU 68 far 0 66 0 - 8.7-14.2 HG2 LYS 80 - HG LEU 68 far 0 96 0 - 9.9-21.4 Violated in 16 structures by 0.93 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 1.9-3.0 1497=100, 3.0/1475=87, 1.8/1476=78, ~1522=40...(9) HB3 TRP 72 - QD PRO 38 far 2 71 3 - 5.0-12.1 HD3 ARG 78 - QD PRO 38 far 0 90 0 - 9.8-24.8 HB3 TRP 72 - QD PRO 338 far 0 71 0 - 9.8-45.5 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 4 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=40...(8) HD3 ARG 44 - QD PRO 38 far 0 89 0 - 6.0-13.8 HB2 CYS 69 - QD PRO 38 far 0 73 0 - 7.0-16.7 HB3 PHE 50 - QD PRO 338 far 0 97 0 - 9.2-43.6 Violated in 0 structures by 0.00 A. Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 5.2-8.9 HG3 GLU 67 - QD PRO 38 far 0 99 0 - 8.6-20.0 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 4 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 2 99 3 - 3.7-10.4 HG LEU 68 - QD PRO 338 far 0 99 0 - 6.1-45.5 HG LEU 68 - QD PRO 38 far 0 99 0 - 8.8-16.3 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.3-3.0 2.9=100 H CYS 69 - HA2 GLY 339 far 2 90 3 - 5.3-60.1 H CYS 69 - HA2 GLY 39 far 0 90 0 - 6.5-15.5 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 3 assignments used, quality = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 2.6-4.0 5.0=84, 645/2.0=51, 643/1476=49, 642/4.4=40...(13) H CYS 69 - QD PRO 338 far 0 99 0 - 8.9-43.4 H CYS 69 - QD PRO 38 far 0 99 0 - 9.3-17.0 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 10 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 7 60 38 30 1.7-8.4 1628/1629=13, 7.9/1567=10, 5.3/227=6, 6.0/230=5 QB PRO 75 - QB PRO 40 far 2 76 3 - 4.7-11.3 QB GLN 71 - QB PRO 340 far 2 60 3 - 3.3-30.7 HG3 PRO 40 - QB PRO 340 far 0 100 0 - 7.2-43.9 QB GLU 67 - QB PRO 40 far 0 97 0 - 7.5-12.7 QB GLU 67 - QB PRO 340 far 0 97 0 - 7.9-27.7 QG GLU 90 - QB PRO 40 far 0 63 0 - 8.0-13.7 QG GLU 90 - QB PRO 340 far 0 63 0 - 8.2-23.9 QB GLU 85 - QB PRO 340 far 0 97 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 3 out of 9 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 42 81 85 61 2.0-15.8 1.8/1489=21, 1486=20, 1494/805=15, 1488/1755=11...(7) HB3 TRP 72 + HG2 PRO 40 OK 21 73 40 71 2.1-7.0 3.8/221=32, 1538/1.8=14, ~230=12, 1552/2.3=10...(12) HA ARG 44 - HG2 PRO 340 far 5 99 5 - 3.2-60.5 HB3 ASP 120 - HG2 PRO 358 far 4 81 5 - 3.7-69.7 HB3 TRP 72 - HG2 PRO 340 far 2 73 3 - 4.4-61.8 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 6.1-9.5 QB PRO 40 - HG2 PRO 340 far 0 100 0 - 7.7-43.3 HG2 GLN 64 - HG2 PRO 58 far 0 93 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 1538 from c13no.peaks (2.74, 2.11, 27.95 ppm; 3.65 A): 2 out of 7 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 OK 26 73 48 74 1.9-6.9 3.8/222=39, ~230=14, 1552/2.3=11, 1536/1.8=10...(11) HA ARG 44 - HG3 PRO 340 far 5 99 5 - 4.7-60.0 HB3 TRP 72 - HG3 PRO 340 far 4 73 5 - 3.9-60.4 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 6.7-10.8 QB PRO 40 - HG3 PRO 340 far 0 100 0 - 7.2-43.9 HB3 ASP 120 - HG3 PRO 98 far 0 49 0 - 9.7-17.5 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 11 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 398 far 1 59 3 - 3.9-84.2 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 4.1-11.4 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 5.0-6.9 QG GLU 54 - HG3 PRO 398 far 0 65 0 - 5.3-64.9 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 5.5-10.7 HG3 GLU 67 - HG3 PRO 340 far 0 89 0 - 6.5-61.3 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 8.3-18.5 HG2 PRO 58 - HG3 PRO 398 far 0 63 0 - 9.4-77.9 QB GLN 107 - HG3 PRO 398 far 0 35 0 - 9.9-54.5 HB2 LEU 89 - HG3 PRO 398 far 0 66 0 - 10.0-74.4 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 HA VAL 88 - HG2 PRO 340 far 0 97 0 - 7.5-54.9 HA VAL 88 - HG2 PRO 358 far 0 95 0 - 9.7-61.0 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 - 6.1-8.5 HD3 PRO 98 - HG2 PRO 358 far 0 90 0 - 8.2-75.8 HA ARG 48 - HG2 PRO 340 far 0 90 0 - 8.3-59.9 QA GLY 128 - HG2 PRO 58 far 0 94 0 - 9.7-25.7 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.22 A): 1 out of 3 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 398 far 0 55 0 - 8.2-72.1 HA VAL 88 - HG3 PRO 340 far 0 90 0 - 8.9-53.5 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 7 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 2.3-3.0 2.3=100 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 6.1-24.5 HA GLU 54 - HG3 PRO 98 far 0 51 0 - 7.6-14.5 HA GLU 54 - HG3 PRO 398 far 0 51 0 - 8.2-83.5 HD3 PRO 98 - HG3 PRO 398 far 0 57 0 - 8.6-86.5 HA ARG 48 - HG3 PRO 398 far 0 55 0 - 9.6-71.8 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 3 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, 3.6/1562=38...(6) HA HIS 51 - HG3 PRO 398 far 1 44 3 - 4.1-77.8 HA PRO 40 - HG3 PRO 340 far 0 99 0 - 7.5-62.7 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 3 assignments used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-4.0 3.8=99, 1546/1.8=76, 51/221=42, 3.6/1566=27...(7) HA PRO 40 - HG2 PRO 340 far 0 100 0 - 7.8-62.8 HA HIS 51 - HG2 PRO 358 far 0 61 0 - 8.0-68.9 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 340 far 0 90 0 - 8.0-58.4 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 3 assignments used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 88 - HD2 PRO 340 far 0 90 0 - 8.9-54.8 HA VAL 88 - HD3 PRO 398 far 0 85 0 - 10.0-71.8 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 = 0.74: HB3 TRP 72 + HD3 PRO 40 OK 55 99 68 81 3.0-8.5 1552/1.8=57, ~230=19, ~227=12, 730/1558=10...(11) HB2 ASP 37 + HD3 PRO 40 OK 43 76 70 82 4.1-7.6 642/641=42, 1552/1.8=29, 7.8/1501=21, 7.8/1554=21...(7) HB3 TRP 72 - HD3 PRO 340 far 2 99 3 - 5.6-60.9 Violated in 8 structures by 0.11 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 4 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 5 100 5 - 3.8-8.4 HG3 GLU 67 - HD3 PRO 340 far 0 89 0 - 7.4-61.9 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 9.5-19.8 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 6 assignments used, quality = 0.36: HB3 TRP 72 + HD2 PRO 40 OK 36 99 53 68 2.8-8.6 1550/1.8=38, ~230=16, ~227=10, 730/5.6=7...(11) HB2 ASP 37 - HD2 PRO 40 poor 18 76 33 73 4.0-7.7 1550/1.8=30, 642/1561=29, 7.8/1556=16, 7.8/1557=16...(7) HB3 TRP 72 - HD2 PRO 340 far 5 99 5 - 4.6-61.7 QB TYR 52 - HD3 PRO 398 far 4 87 5 - 2.2-60.8 QB TYR 52 - HD3 PRO 98 far 0 87 0 - 6.2-8.8 HD3 ARG 78 - HD2 PRO 40 far 0 100 0 - 8.7-25.0 Violated in 15 structures by 1.16 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 3 out of 14 assignments used, quality = 0.98: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-3.0 2.3=100 HG2 PRO 97 + HD3 PRO 98 OK 52 97 75 72 3.7-5.6 5.4=21, 2.3/3398=17, 2.3/3399=15, ~3401=12...(10) QG GLU 125 + HD2 PRO 126 OK 34 48 95 74 1.9-4.7 4.4=39, 3.4/4083=27, ~4082=24, 1332/4.8=8...(7) QG GLU 54 - HD3 PRO 98 far 6 85 8 - 3.1-9.3 HG2 PRO 97 - HD3 PRO 398 far 2 97 3 - 1.7-82.5 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 5.3-8.7 QG GLU 54 - HD3 PRO 398 far 0 85 0 - 5.4-63.4 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 7.6-23.2 QB GLN 107 - HD2 PRO 426 far 0 58 0 - 7.6-59.1 HG3 GLU 67 - HD2 PRO 340 far 0 68 0 - 7.8-62.8 HG2 PRO 58 - HD3 PRO 398 far 0 80 0 - 8.2-75.8 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 8.8-12.3 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 9.5-22.3 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.7 1506=99, 1.8/1501=75, 1557/1.8=74, ~1556=52...(16) HA GLU 67 - HD3 PRO 340 far 0 100 0 - 8.4-59.1 Violated in 6 structures by 0.07 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.8 1501=100, 1556/1.8=80, 1.8/1554=72, 2.9/641=50...(18) HA LEU 68 - HD3 PRO 340 far 5 100 5 - 4.8-62.1 HA ALA 43 - HD3 PRO 340 far 0 85 0 - 5.7-64.3 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 5.9-9.4 HA ALA 42 - HD3 PRO 40 far 0 99 0 - 6.9-8.7 HA LEU 68 - HD3 PRO 40 far 0 100 0 - 8.2-15.0 HA ALA 42 - HD3 PRO 340 far 0 99 0 - 9.2-66.3 Violated in 7 structures by 0.04 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 12 assignments used, quality = 1.00: HA3 GLY 39 + HD2 PRO 40 OK 100 100 100 100 2.0-3.4 3.7=66, 1.8/1557=63, 1501/1.8=62, ~1506=39...(18) HA LEU 68 - HD2 PRO 340 far 2 100 3 - 4.1-63.0 HA LEU 96 - HD3 PRO 398 far 2 97 3 - 2.9-81.0 HA ALA 43 - HD2 PRO 40 far 2 85 3 - 4.3-9.3 HA ALA 43 - HD2 PRO 340 far 0 85 0 - 5.5-65.0 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 5.9-8.7 HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.3-6.7 HD2 PRO 58 - HD3 PRO 398 far 0 66 0 - 6.7-77.6 HA LEU 68 - HD2 PRO 40 far 0 100 0 - 7.2-14.9 HA GLU 90 - HD2 PRO 126 far 0 38 0 - 7.5-29.5 HA ALA 42 - HD2 PRO 340 far 0 99 0 - 9.6-67.1 HD2 PRO 58 - HD3 PRO 98 far 0 66 0 - 9.8-14.2 Violated in 2 structures by 0.01 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: HA2 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.1-3.5 3.7=83, 1.8/1556=79, 1554/1.8=69, ~1501=46...(17) HA GLU 53 - HD3 PRO 98 far 0 87 0 - 5.1-10.1 HA GLU 53 - HD3 PRO 398 far 0 87 0 - 6.5-84.1 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 6.9-14.7 HA GLU 67 - HD2 PRO 340 far 0 99 0 - 7.8-60.0 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 8.5-17.6 HA3 GLY 57 - HD3 PRO 398 far 0 93 0 - 8.6-80.3 HA ALA 117 - HD3 PRO 98 far 0 71 0 - 9.3-17.9 HA3 GLY 57 - HD3 PRO 98 far 0 93 0 - 9.8-16.0 Violated in 4 structures by 0.06 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.92: H GLU 41 + HD3 PRO 40 OK 92 92 100 100 2.6-4.0 1562/2.3=74, 1560/1.8=66, 5.6=60, 1566/2.3=46...(14) H LEU 73 - HD3 PRO 40 far 2 93 3 - 5.6-10.3 H ARG 70 - HD3 PRO 340 far 0 90 0 - 6.9-58.1 H ARG 70 - HD3 PRO 40 far 0 90 0 - 7.7-14.3 H LEU 73 - HD3 PRO 340 far 0 93 0 - 8.0-58.7 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 3 assignments used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 2.2-4.3 641=98, 2.9/1501=86, 2.9/1554=84, 1561/1.8=79...(20) H CYS 69 - HD3 PRO 340 far 2 100 3 - 4.9-58.8 H CYS 69 - HD3 PRO 40 far 0 100 0 - 8.0-14.1 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 10 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=46...(14) H ARG 124 - HD2 PRO 126 poor 18 48 48 80 3.4-7.5 590/4.8=36, 6.2/4083=22, 7.9=21, 1337/4.8=19...(9) H LEU 73 - HD2 PRO 40 far 9 93 10 - 5.9-10.3 H ARG 70 - HD2 PRO 340 far 2 90 3 - 6.1-58.9 H GLY 121 - HD2 PRO 126 far 0 68 0 - 6.4-13.6 H LEU 73 - HD2 PRO 340 far 0 93 0 - 6.5-59.4 H ARG 70 - HD2 PRO 40 far 0 90 0 - 7.3-14.2 H VAL 104 - HD3 PRO 398 far 0 91 0 - 9.0-77.4 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.3-12.3 H ARG 124 - HD3 PRO 98 far 0 68 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.7-5.0 641/1.8=93, 4.8=92, 2.9/1556=89, 2.9/1557=86...(21) H CYS 69 - HD2 PRO 340 far 2 100 3 - 4.4-59.7 H CYS 69 - HD2 PRO 40 far 0 100 0 - 7.0-14.7 H GLN 105 - HD3 PRO 398 far 0 94 0 - 7.2-77.7 H GLU 60 - HD3 PRO 398 far 0 95 0 - 9.2-81.0 H GLN 105 - HD2 PRO 426 far 0 72 0 - 9.8-79.1 Violated in 8 structures by 0.09 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 2.8-4.4 5.0=76, 3.6/1546=71, 1558/2.3=70, 1560/2.3=58...(14) H LEU 73 - HG3 PRO 40 far 14 83 18 - 4.8-8.2 H ARG 70 - HG3 PRO 340 far 2 97 3 - 6.0-57.5 H LEU 73 - HG3 PRO 340 far 2 83 3 - 6.1-58.0 H VAL 104 - HG3 PRO 398 far 0 66 0 - 7.4-79.1 H ARG 70 - HG3 PRO 40 far 0 97 0 - 8.3-12.3 H VAL 104 - HG3 PRO 98 far 0 66 0 - 9.7-12.3 H GLU 41 - HG3 PRO 340 far 0 98 0 - 10.0-62.7 Violated in 0 structures by 0.00 A. Peak 1563 from c13no.peaks (8.51, 2.11, 27.95 ppm; 4.49 A): 0 out of 8 assignments used, quality = 0.00: H GLN 101 + HG3 PRO 98 far 9 58 15 - 5.1-7.0 H LEU 68 + HG3 PRO 340 far 0 100 0 - 6.4-59.8 H GLN 101 + HG3 PRO 398 far 0 58 0 - 8.6-83.5 H GLY 127 + HG3 PRO 98 far 0 47 0 - 9.3-24.9 H GLN 59 + HG3 PRO 398 far 0 47 0 - 9.6-80.5 H ALA 116 + HG3 PRO 98 far 0 66 0 - 9.7-17.7 H LEU 89 + HG3 PRO 398 far 0 67 0 - 9.8-72.7 H LEU 68 + HG3 PRO 40 far 0 100 0 - 9.8-15.0 Violated in 20 structures by 1.69 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 - 9.0-11.9 Violated in 20 structures by 6.51 A. Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 2 out of 13 assignments used, quality = 1.00: H GLU 41 + HG2 PRO 40 OK 100 100 100 100 1.7-4.2 1562/1.8=73, 5.0=69, 3.6/1547=66, 1558/2.3=60...(15) H GLY 121 + HG2 PRO 58 OK 53 99 65 82 4.2-16.8 1317=34, 597/805=28, 1493/1486=22, 1495/1489=22...(8) H LEU 73 - HG2 PRO 40 far 5 68 8 - 5.2-8.6 H GLY 121 - HG2 PRO 358 far 5 99 5 - 4.9-69.6 H ARG 70 - HG2 PRO 340 far 2 100 3 - 5.7-58.9 H VAL 104 - HG2 PRO 58 far 2 99 3 - 4.8-13.8 H ALA 115 - HG2 PRO 58 far 0 83 0 - 6.9-17.4 H LEU 73 - HG2 PRO 340 far 0 68 0 - 6.9-59.4 H ALA 115 - HG2 PRO 358 far 0 83 0 - 8.1-67.5 H ARG 70 - HG2 PRO 40 far 0 100 0 - 8.5-13.1 H GLY 128 - HG2 PRO 58 far 0 66 0 - 8.9-27.6 H VAL 104 - HG2 PRO 358 far 0 99 0 - 9.2-73.8 H GLU 41 - HG2 PRO 340 far 0 100 0 - 9.8-63.9 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 6 assignments used, quality = 0.92: HD1 TRP 72 + QB PRO 40 OK 92 99 93 100 1.8-5.1 221/2.2=94, 51/2.2=91, 222/2.2=83, 52/4.8=45...(13) HZ PHE 47 - QB PRO 340 far 2 100 3 - 5.5-39.6 HD1 TRP 72 - QB PRO 340 far 2 99 3 - 4.3-43.4 HZ PHE 47 - QB PRO 40 far 0 100 0 - 8.2-12.0 H LEU 86 - QB PRO 340 far 0 99 0 - 8.5-36.2 H LEU 86 - QB PRO 40 far 0 99 0 - 8.9-12.6 Violated in 3 structures by 0.05 A. Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 2.2-3.6 3.7=100 H ARG 70 - QB PRO 340 far 2 100 3 - 5.5-41.7 H ARG 70 - QB PRO 40 far 0 100 0 - 6.3-9.8 H GLU 41 - QB PRO 340 far 0 100 0 - 7.0-44.8 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 10 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 ARG 74 - HG3 GLU 341 far 0 100 0 - 6.8-64.4 QE MET 83 - HG3 GLU 341 far 0 78 0 - 8.1-30.9 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 8.1-11.8 HG LEU 87 - HG3 GLU 41 far 0 95 0 - 8.4-15.1 HG LEU 86 - HG3 GLU 341 far 0 97 0 - 8.9-54.0 HB3 ARG 74 - HG3 GLU 41 far 0 100 0 - 9.0-17.5 HG LEU 87 - HG3 GLU 341 far 0 95 0 - 9.0-58.7 HG LEU 86 - HG3 GLU 41 far 0 97 0 - 9.8-17.7 QE MET 83 - HG3 GLU 41 far 0 78 0 - 9.9-15.6 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 2 assignments used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.0-4.2 4.0=100 HA LEU 87 - HG3 GLU 41 far 0 60 0 - 9.6-16.3 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 2.2-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.99: H ARG 46 + HA ALA 43 OK 96 100 100 96 3.1-4.2 127/3.6=47, 664/1584=39, 668/1582=37, ~1627=33...(8) H ARG 46 + HA ALA 42 OK 87 95 98 94 3.0-4.9 669/1581=47, 1872/1583=45, 126/680=27, 664/1584=25...(9) H ARG 46 - HA ALA 343 far 0 100 0 - 8.7-72.0 Violated in 1 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 9 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.7-2.9 3.0=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.6-2.9 2.9=100 H ALA 43 + HA ALA 42 OK 79 83 100 96 3.3-3.6 3.6=73, 698/2.1=59, 129/5.4=15, 121/134=15...(13) H ALA 42 - HA ALA 43 far 2 100 3 - 4.2-5.4 H ALA 43 - HA ALA 343 far 2 90 3 - 4.1-70.3 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 4.9-11.4 H ALA 42 - HA ALA 343 far 0 100 0 - 5.6-69.6 H ALA 43 - HA ALA 342 far 0 83 0 - 8.8-72.2 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 9.2-14.9 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 3 assignments used, quality = 0.96: H LEU 45 + HA ALA 43 OK 82 87 100 95 3.6-4.9 124/3.6=51, 680=45, 686/2.1=29, 126/1576=27...(10) H LEU 45 + HA ALA 42 OK 78 79 100 98 3.0-4.5 4.0/1583=52, 688/1581=49, 680=42, 130/5.4=27...(13) H LEU 45 - HA ALA 343 far 0 87 0 - 7.4-70.5 Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 2 out of 4 assignments used, quality = 0.91: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.5-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 66 66 100 99 3.9-5.3 121/3.6=64, 579/3.0=63, 134=47, 716/5.0=44...(17) H ARG 44 - HA ALA 343 far 2 73 3 - 5.3-69.9 H ARG 44 - HA ALA 342 far 0 66 0 - 9.0-69.8 Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 10 assignments used, quality = 0.95: QD ARG 46 + HA ALA 43 OK 80 84 100 95 2.3-4.7 ~1627=52, 2.1/1584=48, 694/2.9=43, 1797/4.9=22...(8) QD ARG 46 + HA ALA 42 OK 74 92 90 90 2.6-6.3 694/3.6=39, 1797/2.1=39, 2.1/1584=31, 682/680=18...(9) QD ARG 46 - HA ALA 343 far 0 84 0 - 5.8-55.6 QD ARG 46 - HA ALA 342 far 0 92 0 - 7.1-55.6 HB2 PHE 50 - HA ALA 43 far 0 75 0 - 7.8-12.6 HD2 ARG 70 - HA ALA 43 far 0 90 0 - 8.0-14.6 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.0-13.5 HA LEU 73 - HA ALA 343 far 0 95 0 - 9.5-66.5 HA LEU 73 - HA ALA 342 far 0 100 0 - 9.8-66.5 HB2 PHE 50 - HA ALA 42 far 0 83 0 - 9.9-13.5 Violated in 1 structures by 0.01 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.91: QD1 LEU 45 + HA ALA 42 OK 91 94 100 97 1.8-3.8 1948=79, 3.1/1583=52, 2.1/36=25, 1951/3.0=20...(10) QD1 LEU 45 - HA ALA 43 far 10 99 10 - 3.6-7.0 QD1 LEU 45 - HA ALA 343 far 0 99 0 - 8.1-44.2 QD1 LEU 89 - HA ALA 342 far 0 91 0 - 9.3-29.0 QD1 LEU 89 - HA ALA 343 far 0 97 0 - 9.5-29.8 Violated in 3 structures by 0.07 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 8 assignments used, quality = 0.75: QD2 LEU 68 + HA ALA 43 OK 75 100 78 97 2.8-7.9 1633/2.1=81, ~1528=40, 668/1576=24, 3.1/800=18...(11) QD2 LEU 87 - HA ALA 43 far 2 60 3 - 5.0-10.5 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 5.9-10.7 QD2 LEU 87 - HA ALA 42 far 0 53 0 - 6.9-12.6 QD2 LEU 87 - HA ALA 343 far 0 60 0 - 8.6-35.6 HG LEU 65 - HA ALA 43 far 0 99 0 - 9.1-13.7 QD2 LEU 87 - HA ALA 342 far 0 53 0 - 9.7-35.6 Violated in 15 structures by 1.03 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 11 assignments used, quality = 0.74: HB2 LEU 45 + HA ALA 42 OK 74 95 95 83 2.1-4.4 3.1/1581=55, 3.0/36=21, 4.0/680=19, 1872/1576=16...(8) HB2 LEU 45 - HA ALA 43 far 17 100 18 - 4.6-6.6 QB ARG 48 - HA ALA 42 far 0 71 0 - 6.1-9.5 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.5-8.7 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 7.4-14.1 HB2 LEU 45 - HA ALA 343 far 0 100 0 - 8.3-71.6 HB2 LEU 86 - HA ALA 342 far 0 95 0 - 8.5-61.0 HB2 LEU 86 - HA ALA 343 far 0 100 0 - 8.6-61.0 QB LEU 84 - HA ALA 43 far 0 100 0 - 9.2-13.8 QE MET 83 - HA ALA 342 far 0 87 0 - 9.5-34.4 Violated in 8 structures by 0.16 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 2 out of 6 assignments used, quality = 0.94: QB ARG 46 + HA ALA 43 OK 87 99 100 89 1.8-4.1 1627/2.1=50, 2.1/1580=24, 664/1576=24, ~1653=22...(8) QB ARG 46 + HA ALA 42 OK 56 93 75 81 3.9-6.5 1627/5.0=23, 2.1/1580=22, 664/1576=21, 6.0/1581=20...(9) QB ARG 46 - HA ALA 343 far 0 99 0 - 7.9-54.5 QB ARG 46 - HA ALA 342 far 0 93 0 - 8.4-54.5 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 8.6-12.1 HB2 ARG 74 - HA ALA 43 far 0 97 0 - 9.0-15.9 Violated in 1 structures by 0.04 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 11 assignments used, quality = 0.42: HG2 GLU 41 + HA ALA 42 OK 42 66 78 81 3.9-6.7 ~701=44, 6.7=38, 26/6.1=24, 734/6.4=20 HB2 PRO 38 - HA ALA 42 far 11 63 18 - 4.9-11.3 HB2 PRO 38 - HA ALA 43 far 5 71 8 - 4.9-13.1 HG2 PRO 40 - HA ALA 43 far 4 71 5 - 5.3-8.7 HG2 PRO 40 - HA ALA 42 far 3 63 5 - 5.6-9.1 HG2 PRO 40 - HA ALA 343 far 2 71 3 - 5.8-65.1 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 6.9-8.9 HG2 GLU 41 - HA ALA 343 far 0 73 0 - 7.8-68.0 HG2 PRO 40 - HA ALA 342 far 0 63 0 - 8.8-67.2 HB2 PRO 38 - HA ALA 343 far 0 71 0 - 8.9-69.4 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 9.1-15.2 Violated in 13 structures by 0.46 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A): 1 out of 10 assignments used, quality = 0.90: QQG VAL 104 + HA ALA 102 OK 90 100 90 100 2.7-6.0 1219/513=64, 4.6/1587=51, 3578/5.4=38, 3593/2.1=38...(23) QD1 ILE 100 - HA ALA 102 poor 20 99 20 - 5.2-7.9 QD1 LEU 122 - HA ALA 102 far 12 100 13 - 3.5-9.3 QD2 LEU 122 - HA ALA 102 far 10 100 10 - 4.2-10.6 QG2 ILE 100 - HA ALA 402 far 3 65 5 - 3.3-48.0 QG2 ILE 100 - HA ALA 102 far 3 65 5 - 5.5-7.4 QQG VAL 104 - HA ALA 402 far 2 100 3 - 3.7-29.4 QD1 ILE 100 - HA ALA 402 far 2 99 3 - 2.1-49.6 QD1 LEU 122 - HA ALA 402 far 0 100 0 - 6.3-48.2 QD2 LEU 122 - HA ALA 402 far 0 100 0 - 7.5-50.4 Violated in 16 structures by 0.47 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 11 assignments used, quality = 0.91: QB GLN 105 + HA ALA 102 OK 91 99 95 97 1.8-5.1 1216/513=47, 2.1/1588=37, ~4097=33, 3.8/496=29...(11) HG2 PRO 109 - HA ALA 102 far 0 89 0 - 5.0-13.4 HG3 PRO 98 - HA ALA 402 far 0 95 0 - 5.2-82.5 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 5.6-10.7 QB GLN 105 - HA ALA 402 far 0 99 0 - 7.2-57.0 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 7.7-10.3 QG PRO 126 - HA ALA 102 far 0 81 0 - 7.7-19.9 HG3 PRO 97 - HA ALA 402 far 0 97 0 - 8.4-79.8 QB GLU 114 - HA ALA 102 far 0 71 0 - 9.5-15.5 HB3 PRO 58 - HA ALA 402 far 0 93 0 - 9.7-75.7 HG2 PRO 109 - HA ALA 402 far 0 89 0 - 10.0-72.8 Violated in 4 structures by 0.21 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 2 out of 8 assignments used, quality = 0.82: QG GLN 105 + HA ALA 102 OK 76 76 100 100 1.9-4.3 2.1/1587=86, 4097/2.1=76, 1215/513=56, 2.3/496=56...(12) HG2 GLN 101 + HA ALA 102 OK 27 100 28 99 3.9-6.6 ~4091=45, 3596/1586=45, ~4104=36, 434/5.4=33...(18) HB2 PRO 98 - HA ALA 402 far 4 78 5 - 3.4-80.6 HG2 GLN 101 - HA ALA 402 far 2 100 3 - 4.7-77.3 HB2 PRO 98 - HA ALA 102 far 0 78 0 - 6.9-9.5 QG GLN 105 - HA ALA 402 far 0 76 0 - 7.3-56.1 HG2 GLU 114 - HA ALA 102 far 0 95 0 - 9.2-18.1 HB2 PRO 58 - HA ALA 102 far 0 90 0 - 9.4-16.2 Violated in 1 structures by 0.01 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 109 + HA ALA 102 far 0 73 0 - 5.5-12.0 HD2 PRO 109 + HA ALA 402 far 0 73 0 - 8.7-73.2 Violated in 20 structures by 5.66 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 105 + HA ALA 102 OK 99 99 100 100 2.2-5.8 496=99, 3.8/1587=77, 1.7/497=75, 1223/2.1=70...(13) HE21 GLN 105 - HA ALA 402 far 0 99 0 - 6.8-74.3 Violated in 8 structures by 0.15 A. Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.1-3.5 3.6=100 H ILE 100 - HA ALA 402 far 0 98 0 - 6.1-80.4 H ARG 103 - HA ALA 402 far 0 93 0 - 6.2-77.3 H ILE 100 - HA ALA 102 far 0 98 0 - 6.2-7.3 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 4 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 61 92 73 91 3.1-6.9 4.0/1587=45, 4.5/513=35, 522=34, 5.2/1586=26...(8) H ALA 102 - HA ALA 402 far 3 100 3 - 4.6-79.3 H GLY 106 - HA ALA 402 far 0 92 0 - 9.4-73.6 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 2 assignments used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 3.3-4.1 513=98, 1216/1587=77, 1218/2.1=69, 1219/1586=59...(13) H GLN 105 - HA ALA 402 far 0 100 0 - 7.6-75.9 Violated in 2 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 2.0-4.9 888/882=75, 2.1/1596=75, 2361/1598=61, 147/4.6=56...(17) QD1 LEU 73 - QB ALA 61 far 0 100 0 - 8.6-13.4 Violated in 3 structures by 0.04 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 2.8-5.5 2.1/1595=74, 889/882=71, 6.0=41, 905/6.0=32...(16) Violated in 11 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 2.3-4.9 2.1/1598=91, 281/277=68, 272/266=62, 2374/1595=55...(14) Violated in 6 structures by 0.05 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.99: QD1 LEU 65 + QB ALA 61 OK 99 100 100 99 1.8-4.8 2.1/1597=51, 284/277=50, 271/266=49, 887/882=41...(14) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 6.4-9.6 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 6.9-10.9 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 8.3-16.5 QD1 LEU 84 - QB ALA 61 far 0 96 0 - 8.9-12.0 QD1 LEU 65 - QB ALA 361 far 0 100 0 - 9.6-17.2 QD2 LEU 45 - QB ALA 61 far 0 78 0 - 10.0-12.7 Violated in 11 structures by 0.10 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.88: QG2 VAL 119 + QB ALA 61 OK 76 93 85 96 4.6-8.7 3974/233=55, 250/244=52, 181/171=37, 3977/158=35...(11) HG LEU 65 + QB ALA 61 OK 49 83 60 98 2.3-6.3 2.1/1598=81, 2.1/1597=63, 270/266=35, 2375/1595=33...(8) QG2 VAL 119 - QB ALA 361 far 5 93 5 - 5.4-16.8 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 6.2-9.1 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 6.7-11.7 QD2 LEU 87 - QB ALA 361 far 0 100 0 - 9.1-11.7 Violated in 15 structures by 0.42 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 2 out of 4 assignments used, quality = 0.94: QG2 THR 56 + QB ALA 61 OK 93 93 100 99 1.7-3.9 1768=68, 894/2.9=50, 236/233=40, 248/244=39...(17) HB3 LEU 62 + QB ALA 61 OK 20 89 25 92 4.0-5.4 3.8/882=48, 3.1/1596=38, 3.1/1595=38, 5.8=22...(9) HG3 GLN 91 - QB ALA 61 far 2 87 3 - 4.5-8.4 QG2 THR 56 - QB ALA 361 far 0 93 0 - 9.3-21.2 Violated in 2 structures by 0.01 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 115 + QB ALA 61 far 4 87 5 - 4.4-13.2 QB ALA 115 + QB ALA 361 far 0 87 0 - 5.7-17.1 QB ALA 55 + QB ALA 61 far 0 97 0 - 5.7-7.3 QB ALA 55 + QB ALA 361 far 0 97 0 - 6.7-23.2 QB ALA 102 + QB ALA 361 far 0 76 0 - 9.5-21.0 Violated in 20 structures by 2.20 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.68: QB TYR 52 + QB ALA 61 OK 68 68 100 100 1.8-4.5 2.1/1665=98, 3.9/233=78, 262/266=71, 4.0/1672=29...(13) QB TYR 52 - QB ALA 361 far 0 68 0 - 7.3-30.1 Violated in 1 structures by 0.02 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 4 out of 16 assignments used, quality = 0.99: HD3 PRO 58 + QB ALA 61 OK 85 95 93 98 4.9-5.8 3.6/1605=69, 2161/1665=48, 2160/233=42, 859/1671=32...(11) HA LEU 62 + QB ALA 61 OK 81 81 100 100 3.7-3.9 3.0/882=84, 4.6=83, 4.0/1596=48, 4.0/1595=48...(16) HD2 PRO 97 + QB ALA 61 OK 50 90 63 88 4.6-7.6 3426/1665=46, 3423/1664=45, 1751/1746=26, 3.8/919=14...(10) HA GLU 54 + QB ALA 61 OK 27 60 55 82 4.7-7.4 2183/233=42, 2184/244=34, 7.7/1602=17, 7.7/1600=14...(8) HA2 GLY 94 - QB ALA 361 far 2 93 3 - 4.9-43.9 HA ARG 66 - QB ALA 61 far 0 100 0 - 5.9-9.7 HA GLU 113 - QB ALA 61 far 0 100 0 - 6.5-17.1 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 6.9-19.0 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 7.2-46.6 HA GLU 54 - QB ALA 361 far 0 60 0 - 7.3-44.9 HA GLU 113 - QB ALA 361 far 0 100 0 - 7.4-37.3 HA2 GLY 94 - QB ALA 61 far 0 93 0 - 7.7-9.9 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 9.0-39.6 HD3 PRO 58 - QB ALA 361 far 0 95 0 - 9.5-40.9 HA3 GLY 110 - QB ALA 61 far 0 89 0 - 9.6-20.7 HA VAL 104 - QB ALA 61 far 0 100 0 - 9.6-16.7 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 10 assignments used, quality = 0.99: HA GLN 59 + QB ALA 61 OK 96 96 100 100 4.3-5.7 877/882=75, 3.6/1671=62, 5.4/1605=44, 2196/1596=44...(19) HA PHE 92 + QB ALA 61 OK 69 71 100 97 2.7-5.3 84/266=53, 3230/1598=47, 3240/277=38, 5.6/158=29...(10) HA PRO 112 - QB ALA 61 far 5 96 5 - 4.7-17.3 HA GLN 91 - QB ALA 61 far 0 100 0 - 6.1-8.9 HA PRO 112 - QB ALA 361 far 0 96 0 - 6.7-40.3 HB3 SER 111 - QB ALA 61 far 0 68 0 - 7.3-20.4 HA GLN 91 - QB ALA 361 far 0 100 0 - 7.5-40.4 QA GLY 121 - QB ALA 61 far 0 98 0 - 9.4-13.3 QA GLY 127 - QB ALA 61 far 0 100 0 - 9.6-21.4 HA GLN 105 - QB ALA 361 far 0 99 0 - 9.8-41.7 Violated in 9 structures by 0.08 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + QB ALA 61 OK 94 100 98 97 2.0-3.6 46/233=52, 42/244=43, 872/2.9=36, 875/882=30...(14) Violated in 2 structures by 0.12 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 1 out of 7 assignments used, quality = 0.60: HG3 GLU 60 + QB ALA 61 OK 60 63 100 96 3.2-4.5 4.8/1671=39, 3.0/1607=38, ~2252=30, 2229/1600=29...(14) HB VAL 88 - QB ALA 61 far 2 100 3 - 4.8-9.3 QG GLU 99 - QB ALA 61 far 0 96 0 - 7.5-12.6 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 8.2-12.4 QG GLU 99 - QB ALA 361 far 0 96 0 - 8.4-29.0 QB GLN 107 - QB ALA 61 far 0 65 0 - 9.0-18.0 QG GLU 125 - QB ALA 61 far 0 78 0 - 9.4-18.0 Violated in 9 structures by 0.15 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 2 out of 11 assignments used, quality = 0.97: HB2 GLU 60 + QB ALA 61 OK 88 92 98 98 3.7-4.4 2249/2.9=48, 3.0/1606=46, 4.0/1671=37, ~2252=33...(17) QG GLU 53 + QB ALA 61 OK 72 96 90 83 2.7-4.7 2088/244=36, 2078/1600=33, 2087/233=28, 2090/266=20...(8) HB3 GLN 64 - QB ALA 61 far 0 100 0 - 5.1-6.1 QG GLU 90 - QB ALA 361 far 0 100 0 - 5.5-23.3 QB GLU 67 - QB ALA 61 far 0 85 0 - 7.2-8.8 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 7.4-11.4 QG GLU 90 - QB ALA 61 far 0 100 0 - 8.5-11.6 QB GLU 114 - QB ALA 61 far 0 65 0 - 8.7-17.1 QB GLU 85 - QB ALA 61 far 0 87 0 - 9.3-12.4 QG GLU 53 - QB ALA 361 far 0 96 0 - 9.7-31.8 QB GLU 114 - QB ALA 361 far 0 65 0 - 9.8-21.9 Violated in 13 structures by 0.17 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 10 65 15 - 5.1-6.5 HG3 GLU 113 + QB ALA 61 far 0 100 0 - 7.7-19.6 HG3 GLU 113 + QB ALA 361 far 0 100 0 - 9.6-37.7 Violated in 20 structures by 1.84 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.72: QD1 LEU 96 + QG2 ILE 100 OK 72 100 73 99 1.6-5.4 2.1/3465=54, 3463/2.1=28, 3951/1610=24, 3468/3.2=22...(41) QD1 LEU 96 - QG2 ILE 400 far 10 100 10 - 1.8-20.9 Violated in 7 structures by 0.74 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.43: QG1 VAL 119 + QG2 ILE 100 OK 43 63 88 78 1.6-5.8 3951/1609=28, 3949/3465=26, 3953/3.2=21, 3.2/3946=14...(13) QG1 VAL 119 - QG2 ILE 400 far 3 63 5 - 4.2-21.8 QG2 VAL 88 - QG2 ILE 100 far 0 97 0 - 7.8-15.5 QG2 VAL 88 - QG2 ILE 400 far 0 97 0 - 9.9-13.5 Violated in 6 structures by 0.54 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 2 out of 8 assignments used, quality = 1.00: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.2-3.2 3.2=100 HB2 LEU 96 + QG2 ILE 100 OK 40 65 63 98 3.7-7.2 3.2/1609=52, 3.2/3465=47, ~3463=18, ~3464=17...(28) HB3 LEU 122 - QG2 ILE 100 far 10 100 10 - 3.2-7.7 HB2 LEU 96 - QG2 ILE 400 far 7 65 10 - 1.6-44.0 HG12 ILE 100 - QG2 ILE 400 far 2 99 3 - 1.9-47.1 HB3 LEU 122 - QG2 ILE 400 far 0 100 0 - 5.1-45.3 QB ALA 63 - QG2 ILE 100 far 0 78 0 - 9.0-14.9 QG ARG 66 - QG2 ILE 100 far 0 83 0 - 9.2-17.2 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 13 assignments used, quality = 0.67: HB2 GLN 101 + QG2 ILE 100 OK 26 68 40 95 3.8-6.0 4.1/1677=36, 3506/1609=25, 2.9/3599=21, 3517=20...(22) QB GLU 99 + QG2 ILE 100 OK 25 92 28 99 3.1-5.6 2.1/1613=55, 3453/4.0=34, 5.2/1617=28, ~3457=28...(24) HB3 PRO 97 + QG2 ILE 100 OK 25 100 25 100 3.6-6.2 ~3393=36, 3.0/1616=30, 2.3/3385=28, 3.0/1614=26...(37) HG3 GLN 101 + QG2 ILE 100 OK 21 78 28 95 3.1-7.1 4092/1609=28, 4.9/1677=28, 1.8/3599=27, 2.9/3517=19...(25) QB GLU 54 - QG2 ILE 100 poor 12 95 35 38 1.9-8.1 2193/237=14, 2.1/3876=9, ~2731=5, ~3876=5...(8) HG3 GLN 101 - QG2 ILE 400 far 4 78 5 - 3.1-46.0 HB2 GLN 101 - QG2 ILE 400 far 3 68 5 - 4.1-44.9 QB GLU 99 - QG2 ILE 400 far 0 92 0 - 5.5-34.3 HB3 PRO 97 - QG2 ILE 400 far 0 100 0 - 5.6-48.2 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 5.8-33.7 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 7.5-13.6 HB3 GLU 60 - QG2 ILE 100 far 0 68 0 - 8.2-13.8 HB2 GLU 113 - QG2 ILE 100 far 0 93 0 - 9.2-14.8 Violated in 15 structures by 0.42 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 96 100 100 1.8-5.1 3477/3.2=56, 3457/2.1=51, 3475/3.2=49, 3450/4.0=37...(24) QB GLN 107 - QG2 ILE 100 far 8 65 13 - 5.0-10.9 QG GLU 99 - QG2 ILE 400 far 2 96 3 - 5.4-32.5 QG GLU 125 - QG2 ILE 100 far 0 78 0 - 7.4-13.7 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 7.6-15.8 HB VAL 88 - QG2 ILE 100 far 0 100 0 - 7.8-17.1 QB GLN 107 - QG2 ILE 400 far 0 65 0 - 7.8-25.5 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 8.2-14.9 Violated in 16 structures by 0.51 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 2 out of 6 assignments used, quality = 0.99: HD3 PRO 97 + QG2 ILE 100 OK 95 100 95 100 2.4-5.8 3378/2.1=63, 3327/3465=54, 2728/3.0=49, 1.8/1616=47...(40) QD ARG 103 + QG2 ILE 100 OK 75 100 78 97 2.7-7.3 3551/3.2=28, 729/1676=27, ~3548=25, ~3549=24...(26) HD3 PRO 97 - QG2 ILE 400 far 7 100 8 - 2.6-46.6 QD ARG 103 - QG2 ILE 400 far 2 100 3 - 2.9-27.5 QD ARG 124 - QG2 ILE 100 far 0 87 0 - 7.9-12.2 QD ARG 124 - QG2 ILE 400 far 0 87 0 - 9.6-30.9 Violated in 3 structures by 0.06 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): 2 out of 14 assignments used, quality = 0.85: HD2 PRO 97 + QG2 ILE 100 OK 77 81 95 100 2.7-4.9 1751/3465=62, ~3378=48, 1.8/1614=45, 3375/3.2=43...(41) HA VAL 104 + QG2 ILE 100 OK 37 100 43 88 3.8-8.9 3.0/1676=46, 3590/1609=42, ~737=27, 3572/1674=16...(14) HD2 PRO 97 - QG2 ILE 400 far 8 81 10 - 3.7-46.5 HD3 PRO 58 - QG2 ILE 100 far 7 87 8 - 3.5-9.5 HA2 GLY 94 - QG2 ILE 400 far 2 98 3 - 5.5-41.3 HD3 PRO 58 - QG2 ILE 400 far 0 87 0 - 6.0-46.6 HA VAL 104 - QG2 ILE 400 far 0 100 0 - 6.5-43.6 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 7.0-12.9 HA LEU 62 - QG2 ILE 100 far 0 90 0 - 7.0-14.9 HA3 GLY 110 - QG2 ILE 100 far 0 78 0 - 7.1-15.0 HA2 GLY 94 - QG2 ILE 100 far 0 98 0 - 7.2-10.4 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 7.3-13.9 HD3 PRO 112 - QG2 ILE 100 far 0 98 0 - 7.6-13.9 HA LEU 62 - QG2 ILE 400 far 0 90 0 - 9.7-40.2 Violated in 2 structures by 0.06 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 7 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.1-2.7 3.2=97, 2732/3.0=43, 2734/3.2=38, 3482/3.2=36...(37) HA ILE 100 - QG2 ILE 400 far 5 97 5 - 4.1-47.3 HB3 SER 111 - QG2 ILE 100 far 0 63 0 - 5.8-14.4 HA PHE 92 - QG2 ILE 100 far 0 60 0 - 6.2-12.8 HA PHE 92 - QG2 ILE 400 far 0 60 0 - 6.9-41.1 HA GLU 90 - QG2 ILE 400 far 0 90 0 - 8.2-38.1 HA GLU 90 - QG2 ILE 100 far 0 90 0 - 8.9-13.4 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 3 assignments used, quality = 0.87: QD2 LEU 62 + QB ALA 116 OK 87 99 88 100 1.9-11.9 2.1/1619=75, 977/2.9=33, 888/1661=28, 1678/4.6=25...(24) QD2 LEU 62 - QB ALA 416 far 10 99 10 - 2.4-13.6 QD1 LEU 73 - QB ALA 116 far 0 100 0 - 9.3-15.9 Violated in 18 structures by 1.65 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 62 + QB ALA 116 OK 89 99 90 99 1.6-13.2 2.1/1618=54, 3837/3842=29, 978/2.9=29, 857/856=21...(32) QD1 LEU 62 - QB ALA 416 far 10 99 10 - 1.6-15.0 Violated in 3 structures by 1.14 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 3 out of 18 assignments used, quality = 0.97: HB3 PRO 58 + QB ALA 116 OK 87 100 88 99 1.6-14.7 2138=67, 1.8/2132=44, 2.3/1621=34, 2.3/1625=33...(23) QB GLN 59 + QB ALA 116 OK 50 57 90 97 1.7-16.3 2.5/1622=50, 2.5/2206=35, 3.3/840=33, 4.0/850=32...(15) HB2 PRO 112 + QB ALA 116 OK 48 87 70 79 3.8-5.4 3752/1618=30, 3792/1619=29, 3.9/1663=24, 5.2/3842=21...(9) HB3 PRO 58 - QB ALA 416 far 10 100 10 - 2.3-41.4 QB GLN 59 - QB ALA 416 far 6 57 10 - 2.8-24.4 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 5.0-8.0 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 5.8-12.6 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 6.1-12.6 QB GLN 105 - QB ALA 116 far 0 92 0 - 6.6-12.4 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 7.0-10.9 HG3 PRO 98 - QB ALA 116 far 0 78 0 - 7.9-15.3 HG3 GLN 101 - QB ALA 416 far 0 65 0 - 8.3-42.5 HB2 GLU 125 - QB ALA 116 far 0 81 0 - 8.3-16.5 HB2 GLN 101 - QB ALA 416 far 0 76 0 - 8.3-42.4 HG2 PRO 109 - QB ALA 416 far 0 68 0 - 8.5-40.2 QG PRO 126 - QB ALA 116 far 0 96 0 - 8.9-16.7 HG3 PRO 97 - QB ALA 416 far 0 83 0 - 9.8-43.9 QB PRO 75 - QB ALA 116 far 0 98 0 - 9.9-21.9 Violated in 7 structures by 0.13 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 2 out of 16 assignments used, quality = 0.89: HG2 PRO 58 + QB ALA 116 OK 79 89 90 99 1.8-15.0 2.3/2138=59, 2.3/2132=49, 836/840=37, 3.8/1625=31...(22) HB VAL 119 + QB ALA 116 OK 49 68 78 94 3.9-6.0 3960/2.1=44, 4.0/1660=37, ~1759=33, ~3959=23...(12) HG2 PRO 58 - QB ALA 416 far 9 89 10 - 2.7-40.8 HG3 GLU 113 - QB ALA 116 far 4 83 5 - 4.2-6.6 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.8-7.5 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 5.9-14.5 QG GLU 54 - QB ALA 116 far 0 83 0 - 6.7-11.4 HG3 GLU 81 - QB ALA 116 far 0 73 0 - 7.2-22.7 HB2 LEU 89 - QB ALA 416 far 0 78 0 - 7.8-35.9 HG3 GLU 85 - QB ALA 416 far 0 92 0 - 7.9-34.2 HB VAL 119 - QB ALA 416 far 0 68 0 - 8.2-42.1 QG GLU 54 - QB ALA 416 far 0 83 0 - 8.8-30.6 HG3 GLU 81 - QB ALA 416 far 0 73 0 - 9.1-32.7 HG3 GLU 67 - QB ALA 116 far 0 97 0 - 9.4-21.7 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 9.7-18.3 HG3 GLU 114 - QB ALA 416 far 0 68 0 - 9.7-36.0 Violated in 10 structures by 0.16 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 1 out of 11 assignments used, quality = 0.63: HG3 GLN 59 + QB ALA 116 OK 63 71 90 99 1.9-16.7 1.8/2206=50, 3.5/850=46, 3.5/856=44, 2205=43...(18) HG3 GLN 59 - QB ALA 416 far 7 71 10 - 3.2-41.2 QG GLN 107 - QB ALA 116 far 0 93 0 - 5.5-11.5 HB2 PRO 98 - QB ALA 116 far 0 71 0 - 5.6-15.6 HG2 GLU 81 - QB ALA 116 far 0 99 0 - 6.2-21.7 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 7.4-18.5 HG2 GLU 81 - QB ALA 416 far 0 99 0 - 7.8-32.6 HG2 GLU 60 - QB ALA 416 far 0 87 0 - 8.0-39.4 QG GLN 105 - QB ALA 116 far 0 73 0 - 8.2-13.3 QG GLN 82 - QB ALA 116 far 0 81 0 - 9.4-21.2 QG GLN 107 - QB ALA 416 far 0 93 0 - 9.6-22.2 Violated in 13 structures by 1.28 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 2 out of 20 assignments used, quality = 0.93: HA GLU 113 + QB ALA 116 OK 91 92 100 99 2.3-3.5 3842=70, 3837/1619=35, 575/1294=32, 2.9/1663=28...(15) HD3 PRO 58 + QB ALA 116 OK 29 100 30 95 3.9-14.0 3.0/2138=42, 3.0/2132=35, 2.3/1621=33, 834/840=27...(16) HD3 PRO 58 - QB ALA 416 far 7 100 8 - 4.3-42.3 HA VAL 104 - QB ALA 116 far 2 90 3 - 4.6-10.7 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 5.8-7.8 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 5.8-11.5 HA2 GLY 94 - QB ALA 116 far 0 71 0 - 5.9-13.0 HA GLU 54 - QB ALA 116 far 0 87 0 - 6.9-12.0 HA ARG 66 - QB ALA 116 far 0 95 0 - 7.1-17.9 HA3 GLY 110 - QB ALA 116 far 0 99 0 - 7.1-10.0 HD3 PRO 98 - QB ALA 116 far 0 78 0 - 7.5-14.0 HA3 GLY 110 - QB ALA 416 far 0 99 0 - 7.7-39.2 HA GLU 81 - QB ALA 116 far 0 83 0 - 7.8-20.6 HD3 PRO 112 - QB ALA 416 far 0 99 0 - 8.2-34.9 HA ARG 66 - QB ALA 416 far 0 95 0 - 8.3-31.3 HD2 PRO 97 - QB ALA 416 far 0 100 0 - 8.5-42.1 HA GLU 54 - QB ALA 416 far 0 87 0 - 8.5-44.4 QA GLY 128 - QB ALA 116 far 0 71 0 - 8.8-17.9 HA VAL 104 - QB ALA 416 far 0 90 0 - 9.1-40.9 HA GLU 81 - QB ALA 416 far 0 83 0 - 9.1-30.9 Violated in 9 structures by 0.17 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 1 out of 10 assignments used, quality = 0.95: HA ALA 117 + QB ALA 116 OK 95 96 100 100 3.7-4.0 4.3=81, 2.9/1294=75, 868/856=37, ~1693=36...(11) HA GLU 60 - QB ALA 116 far 0 99 0 - 5.5-18.9 HA3 GLY 57 - QB ALA 116 far 0 81 0 - 5.7-14.5 HA GLU 60 - QB ALA 416 far 0 99 0 - 5.7-38.0 HA3 GLY 57 - QB ALA 416 far 0 81 0 - 5.8-42.9 HA THR 56 - QB ALA 116 far 0 73 0 - 5.9-15.9 HA THR 56 - QB ALA 416 far 0 73 0 - 8.7-42.9 HA GLU 53 - QB ALA 116 far 0 100 0 - 9.0-14.5 HA ALA 117 - QB ALA 416 far 0 96 0 - 9.3-37.3 HA GLU 67 - QB ALA 116 far 0 89 0 - 9.4-20.8 Violated in 1 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.90: HA PRO 58 + QB ALA 116 OK 90 100 90 100 2.1-14.3 2.3/2138=89, 2.3/2132=81, 3.6/840=64, ~2136=52...(19) HA PRO 58 - QB ALA 416 far 10 100 10 - 3.5-40.4 Violated in 4 structures by 1.01 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: QB ARG 66 + QB ALA 43 far 0 100 0 - 7.5-10.6 HG2 GLN 91 + QB ALA 43 far 0 63 0 - 7.9-10.7 Violated in 20 structures by 4.09 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.69: QB ARG 46 + QB ALA 43 OK 69 73 100 94 3.2-5.0 3.3/1653=42, 1584/2.1=35, 2505/1633=27, ~694=23...(16) QB ARG 46 - QB ALA 343 far 0 73 0 - 5.5-27.0 HB2 ARG 74 - QB ALA 43 far 0 65 0 - 5.7-11.4 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 6.8-10.0 HB2 ARG 74 - QB ALA 343 far 0 65 0 - 9.4-38.9 Violated in 18 structures by 0.44 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 12 assignments used, quality = 0.66: QB GLN 71 + QB ALA 43 OK 66 97 93 74 1.7-6.1 2341/1652=39, 5.3/1632=25, 6.0/2633=18, 6.0/2635=16...(6) QB GLU 67 - QB ALA 43 far 5 99 5 - 4.8-10.1 HG3 PRO 40 - QB ALA 43 far 4 85 5 - 3.3-6.6 HG3 PRO 40 - QB ALA 343 far 4 85 5 - 3.9-35.7 QB GLN 71 - QB ALA 343 far 0 97 0 - 5.9-25.2 HG3 MET 83 - QB ALA 43 far 0 83 0 - 7.3-11.3 QG GLU 90 - QB ALA 43 far 0 97 0 - 7.5-13.3 QG GLU 90 - QB ALA 343 far 0 97 0 - 7.8-18.0 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 8.3-12.9 HG3 MET 83 - QB ALA 343 far 0 83 0 - 9.4-33.8 QB GLU 85 - QB ALA 43 far 0 99 0 - 9.6-13.3 QB GLU 85 - QB ALA 343 far 0 99 0 - 9.7-13.9 Violated in 12 structures by 0.51 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 3 out of 7 assignments used, quality = 1.00: HA ARG 44 + QB ALA 43 OK 91 93 100 97 3.6-3.8 2.9/716=59, 4.5=47, ~121=21, 3.0/1825=20...(20) QB PRO 40 + QB ALA 43 OK 90 97 100 94 2.9-4.5 2.2/1631=69, 1567/223=33, ~740=25, 695/2.9=15...(15) HB3 TRP 72 + QB ALA 43 OK 76 90 85 99 1.8-7.1 3.0/1632=59, 2633=56, 3.8/223=45, 1.8/2635=40...(17) QB PRO 40 - QB ALA 343 far 5 97 5 - 1.8-21.8 HA ARG 44 - QB ALA 343 far 2 93 3 - 4.9-37.9 HB3 TRP 72 - QB ALA 343 far 2 90 3 - 3.1-38.9 HD3 ARG 78 - QB ALA 43 far 0 71 0 - 8.6-18.8 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 4 assignments used, quality = 0.76: HB2 TRP 72 + QB ALA 43 OK 60 65 93 100 1.9-7.6 3.0/1632=76, 1.8/2633=75, 3.8/223=60, 3.9/1652=53...(11) HB2 PHE 47 + QB ALA 43 OK 40 81 70 71 3.6-8.4 1810/4.5=31, 6.3/1627=26, 7.1/1653=18, 674/678=16...(6) HB2 TRP 72 - QB ALA 343 far 2 65 3 - 4.4-37.8 HB2 PHE 47 - QB ALA 343 far 0 81 0 - 9.6-39.0 Violated in 4 structures by 0.10 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.72: HA PRO 40 + QB ALA 43 OK 72 96 95 79 2.2-4.3 51/223=45, 740/2.9=39, 2.2/1629=22, ~695=8...(7) HA PRO 40 - QB ALA 343 far 5 96 5 - 1.8-38.2 Violated in 4 structures by 0.11 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.57: HA TRP 72 + QB ALA 43 OK 57 93 65 94 2.1-7.6 50/223=47, 3.0/1652=42, 3.0/2633=36, 3.0/2635=28...(10) HA TRP 72 - QB ALA 343 far 2 93 3 - 3.8-37.3 Violated in 18 structures by 1.60 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.89: QD2 LEU 68 + QB ALA 43 OK 89 100 90 99 2.4-6.2 2504=72, 1582/2.1=61, 2.1/1528=54, 2532/1653=31...(15) HG LEU 65 - QB ALA 43 far 0 99 0 - 7.5-11.4 QD2 LEU 68 - QB ALA 343 far 0 100 0 - 7.8-14.5 Violated in 6 structures by 0.43 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 7 assignments used, quality = 0.89: QD1 LEU 73 + QE MET 83 OK 89 100 90 98 1.7-5.3 2.1/2937=48, 2997/1636=38, 2.1/1912=31, 1921=27...(26) ?HB3 LEU 73 - QE MET 83 poor 19 39 85 58 1.8-6.3 1777/2937=14, 2972/1640=9, 2955/3.3=9, 2963/4.2=9...(12) QD2 LEU 62 - QE MET 83 far 0 99 0 - 6.0-11.3 HB3 ARG 44 - QE MET 83 far 0 92 0 - 6.8-11.3 HB3 ARG 44 - QE MET 383 far 0 92 0 - 7.3-32.4 QD1 LEU 73 - QE MET 383 far 0 100 0 - 7.5-10.2 Violated in 14 structures by 0.58 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 2 out of 10 assignments used, quality = 0.89: QD1 LEU 84 + QE MET 83 OK 82 100 90 91 1.7-4.2 2994=33, 2997/1635=26, 3067/2937=22, 3007/1643=17...(20) ?HB3 LEU 73 + QE MET 83 OK 36 95 60 64 1.8-6.3 2695/1643=13, 1932/2937=12, 1918/1635=12, 2954/3.3=9...(12) QD1 LEU 87 - QE MET 83 far 5 100 5 - 3.4-6.9 QD2 LEU 89 - QE MET 83 far 0 100 0 - 6.1-11.3 QD1 LEU 65 - QE MET 83 far 0 95 0 - 6.2-10.8 QD1 LEU 87 - QE MET 383 far 0 100 0 - 7.0-10.4 QD2 LEU 45 - QE MET 383 far 0 97 0 - 7.5-14.8 QD1 LEU 84 - QE MET 383 far 0 100 0 - 9.2-08.0 QD2 LEU 89 - QE MET 383 far 0 100 0 - 9.3-08.3 Violated in 11 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 10 100 10 - 4.2-9.4 HD3 ARG 44 - QE MET 83 far 2 98 3 - 4.5-12.3 HD3 ARG 44 - QE MET 383 far 0 98 0 - 7.7-31.2 HG2 MET 83 - QE MET 383 far 0 100 0 - 9.7-33.6 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 5 assignments used, quality = 0.00: HB VAL 77 + QE MET 83 far 12 99 13 - 3.8-10.5 HG3 GLU 41 + QE MET 383 far 0 97 0 - 8.1-30.9 HB VAL 77 + QE MET 383 far 0 99 0 - 8.1-32.8 HB2 LEU 68 + QE MET 83 far 0 81 0 - 8.4-12.8 HG3 GLU 41 + QE MET 83 far 0 97 0 - 9.9-15.6 Violated in 20 structures by 2.83 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 1 out of 10 assignments used, quality = 0.74: HA LYS 80 + QE MET 83 OK 74 98 93 82 1.7-4.2 3.6/1649=22, 2.9/1650=20, 2903/1648=19, 2861/1636=17...(15) HA LEU 84 - QE MET 83 far 15 87 18 - 2.1-6.0 HD3 PRO 112 - QE MET 83 far 2 71 3 - 4.4-28.4 HA ARG 66 - QE MET 83 far 0 85 0 - 5.4-9.5 HD3 PRO 112 - QE MET 383 far 0 71 0 - 7.0-31.1 HA GLU 113 - QE MET 83 far 0 89 0 - 7.1-23.9 HA LEU 45 - QE MET 383 far 0 87 0 - 8.1-36.3 HA LEU 84 - QE MET 383 far 0 87 0 - 8.6-32.6 HA LEU 62 - QE MET 83 far 0 100 0 - 9.3-13.7 HA LEU 45 - QE MET 83 far 0 87 0 - 9.5-15.1 Violated in 15 structures by 0.81 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.97: HA MET 83 + QE MET 83 OK 97 100 98 99 1.5-4.5 2976=52, 2.9/1648=51, 2971/3.3=50, 311/3.3=46...(16) HA MET 83 - QE MET 383 far 0 100 0 - 6.7-33.6 Violated in 15 structures by 0.27 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 7 assignments used, quality = 0.71: HD3 PRO 75 + QE MET 83 OK 49 63 95 83 2.1-5.1 3.6/1643=56, 4.8/996=14, 2680/1636=14, 7.9/2937=13...(10) HA LEU 73 + QE MET 83 OK 42 60 73 97 2.5-6.5 4.0/2937=49, 4.0/1635=46, 4.3/1912=32, 3.0/1636=26...(17) QD ARG 74 - QE MET 83 poor 19 97 33 61 3.7-8.1 7.1/1643=18, 7.5/2937=15, 5.2/996=13, 7.5/1635=12...(9) HD2 ARG 70 - QE MET 83 poor 16 78 20 - 4.4-8.7 HD2 ARG 44 - QE MET 83 far 0 76 0 - 5.8-12.8 HD2 ARG 44 - QE MET 383 far 0 76 0 - 6.8-31.8 HD3 PRO 75 - QE MET 383 far 0 63 0 - 9.8-31.7 Violated in 7 structures by 0.14 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.68: HD2 ARG 78 + QE MET 83 OK 68 92 78 96 1.9-10.7 3.5/1645=53, 2804=38, 1.8/2797=30, 3.5/277=22...(15) HD2 ARG 78 - QE MET 383 far 0 92 0 - 6.5-34.0 HD3 ARG 66 - QE MET 83 far 0 97 0 - 6.6-12.5 HB3 PHE 92 - QE MET 83 far 0 100 0 - 7.8-13.8 HB3 PHE 47 - QE MET 83 far 0 95 0 - 8.4-13.0 Violated in 12 structures by 1.22 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.65: HA PRO 75 + QE MET 83 OK 65 99 83 80 1.6-7.2 3007/1636=32, 3.6/1641=19, 2676/1645=15, 3.6/1012=12...(14) Violated in 6 structures by 0.38 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 3 out of 8 assignments used, quality = 0.98: HA SER 79 + QE MET 83 OK 84 100 88 96 2.9-6.8 5.4/1639=46, 3.6/1650=46, 2.9/1034=32, 6.0/1645=30...(14) HB2 SER 79 + QE MET 83 OK 80 100 88 91 1.9-5.8 4.5/1650=39, 6.5/1639=30, 4.0/1034=26, 344/1649=24...(14) HA VAL 77 + QE MET 83 OK 29 76 43 89 4.4-9.0 6.3/1645=26, 3.6/1647=25, 3.0/1018=21, 3.2/1730=18...(13) HA GLU 41 - QE MET 383 far 0 87 0 - 6.2-31.4 HA GLU 41 - QE MET 83 far 0 87 0 - 7.7-14.6 HA PRO 109 - QE MET 83 far 0 93 0 - 9.1-24.5 HB2 SER 79 - QE MET 383 far 0 100 0 - 9.5-30.2 HA PHE 47 - QE MET 83 far 0 85 0 - 9.9-15.1 Violated in 7 structures by 0.19 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 9 assignments used, quality = 0.63: HB3 ARG 78 + QE MET 83 OK 63 100 70 90 1.7-8.8 3.5/1642=26, 1077/1648=18, 8.9/1639=16, 1.8/277=16...(19) HG3 ARG 70 - QE MET 83 far 17 100 18 - 2.0-9.1 ?HB3 LEU 73 - QE MET 83 poor 17 58 73 39 1.8-6.3 2946/3.3=13, 2953/3.3=12, 1077/1648=7, 2676/1643=7...(6) QG ARG 108 - QE MET 83 far 0 100 0 - 5.3-24.6 HB3 LEU 68 - QE MET 83 far 0 89 0 - 7.9-13.8 HB3 ARG 78 - QE MET 383 far 0 100 0 - 8.0-32.1 QB ALA 63 - QE MET 83 far 0 89 0 - 8.5-13.8 QB ALA 117 - QE MET 83 far 0 97 0 - 9.9-16.3 Violated in 14 structures by 1.35 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A): 2 out of 9 assignments used, quality = 0.97: H GLN 82 + QE MET 83 OK 89 92 98 100 3.1-5.4 338/1648=64, 335/1649=58, 2836/1642=38, 2905/1639=36...(18) H GLU 85 + QE MET 83 OK 74 99 78 97 4.4-6.7 356/1648=54, 355/1647=46, 5.1/1636=41, 6.9/1640=29...(11) H GLU 85 - QE MET 383 far 0 99 0 - 8.3-31.7 HE21 GLN 71 - QE MET 83 far 0 100 0 - 8.4-13.6 H ALA 42 - QE MET 383 far 0 97 0 - 8.9-32.1 H GLN 82 - QE MET 383 far 0 92 0 - 9.2-30.2 H ALA 43 - QE MET 383 far 0 99 0 - 9.5-32.6 H ALA 43 - QE MET 83 far 0 99 0 - 9.7-14.4 H ALA 42 - QE MET 83 far 0 97 0 - 9.8-15.2 Violated in 7 structures by 0.15 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: H LEU 84 + QE MET 83 OK 99 100 100 100 2.2-4.9 3.6/1640=48, 353/1648=46, 3025/1636=44, 1079=41...(20) H ARG 78 + QE MET 83 OK 59 87 70 97 1.9-8.7 1026/1645=40, 1022/3.3=31, 2714/1643=29, 1020/1642=24...(21) H LEU 84 - QE MET 383 far 0 100 0 - 9.0-31.3 H ARG 78 - QE MET 383 far 0 87 0 - 9.5-31.0 H ARG 108 - QE MET 83 far 0 63 0 - 9.5-25.7 Violated in 3 structures by 0.07 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 1.8-3.9 2.9/1640=62, 1068/3.3=55, 1070=47, 2981/3.3=44...(21) H MET 83 - QE MET 383 far 0 93 0 - 8.4-31.4 Violated in 5 structures by 0.10 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.87: H GLU 81 + QE MET 83 OK 87 100 88 100 1.8-6.2 3.6/1639=84, 336/1648=56, 1046/1636=50, 4.7/1650=44...(13) Violated in 13 structures by 0.81 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.77: H LYS 80 + QE MET 83 OK 77 81 95 100 2.6-5.2 2.9/1639=97, 4.7/1649=55, 3.6/1644=31, 1040=31...(13) Violated in 5 structures by 0.38 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.88: HD1 TRP 72 + QB ALA 43 OK 88 98 90 100 1.9-7.9 223=93, 50/1632=63, 51/1631=53, 54/716=46...(16) HD1 TRP 72 - QB ALA 343 far 2 98 3 - 1.9-38.0 HZ PHE 47 - QB ALA 43 far 0 99 0 - 6.2-9.7 H LEU 86 - QB ALA 43 far 0 100 0 - 8.7-12.0 HZ PHE 47 - QB ALA 343 far 0 99 0 - 9.1-34.4 H LEU 86 - QB ALA 343 far 0 100 0 - 9.1-30.7 Violated in 11 structures by 0.65 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.75: H TRP 72 + QB ALA 43 OK 75 98 78 98 2.9-6.6 3.0/1632=68, 2341/1628=51, 228/2633=45, 229/2635=37...(12) QE PHE 47 - QB ALA 43 far 7 93 8 - 4.8-7.9 HZ2 TRP 72 - QB ALA 343 far 2 97 3 - 5.2-35.0 HZ2 TRP 72 - QB ALA 43 far 2 97 3 - 5.2-7.5 H TRP 72 - QB ALA 343 far 0 98 0 - 5.7-38.3 QE PHE 47 - QB ALA 343 far 0 93 0 - 7.0-20.6 Violated in 14 structures by 0.86 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.65: H ARG 46 + QB ALA 43 OK 65 65 100 99 4.3-4.8 3.3/1627=71, 2532/1633=47, 127/3.5=38, 125/5.8=33...(19) H ARG 46 - QB ALA 343 far 2 65 3 - 5.9-41.4 H LEU 87 - QB ALA 43 far 0 100 0 - 7.1-10.4 H LEU 87 - QB ALA 343 far 0 100 0 - 8.8-32.3 Violated in 16 structures by 0.12 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 2 out of 7 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 100 99 2.0-2.3 2.9=99 H ALA 42 + QB ALA 43 OK 60 97 85 73 3.7-4.5 579/716=25, 700/4.6=23, 5.8=13, ~698=12...(13) HE21 GLN 71 - QB ALA 43 far 12 100 13 - 3.8-8.8 H ALA 43 - QB ALA 343 far 5 99 5 - 3.0-40.9 H ALA 42 - QB ALA 343 far 5 97 5 - 4.3-40.3 H GLU 85 - QB ALA 43 far 0 99 0 - 8.9-12.8 HE21 GLN 71 - QB ALA 343 far 0 100 0 - 9.3-40.8 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 2 assignments used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.1-2.8 716=100, 121/2.9=54, 54/223=40, 715/5.8=22...(20) H ARG 44 - QB ALA 343 far 5 97 5 - 3.1-39.6 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 9 assignments used, quality = 0.97: HE22 GLN 59 + QB ALA 116 OK 82 100 83 100 1.7-16.6 856=83, 1.7/850=69, 3.5/1622=48, 857/1619=36...(21) HZ PHE 92 + QB ALA 116 OK 66 76 88 99 2.1-13.8 176=57, 117/2.1=53, 2.2/1657=52, 170/2138=32...(18) QD PHE 92 + QB ALA 116 OK 49 100 50 98 3.4-11.1 2.2/1657=52, 147/1618=46, 3.8/176=38, 1687/4.6=33...(17) HE22 GLN 59 - QB ALA 416 far 10 100 10 - 1.9-41.5 QD PHE 92 - QB ALA 416 far 10 100 10 - 3.6-22.8 HZ PHE 92 - QB ALA 416 far 8 76 10 - 2.7-40.4 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 5.5-12.4 H LEU 96 - QB ALA 116 far 0 83 0 - 6.8-10.4 H LEU 96 - QB ALA 416 far 0 83 0 - 8.8-39.3 Violated in 4 structures by 0.81 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.70: QE PHE 92 + QB ALA 116 OK 70 78 90 100 1.8-11.9 2.2/176=73, ~117=54, 162=51, 2302/1619=48...(24) QE PHE 92 - QB ALA 416 far 8 78 10 - 2.6-24.3 QD PHE 50 - QB ALA 116 far 0 100 0 - 7.1-11.8 QD PHE 50 - QB ALA 416 far 0 100 0 - 8.2-22.1 HD2 HIS 51 - QB ALA 116 far 0 97 0 - 10.0-16.5 Violated in 6 structures by 1.03 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 1 out of 12 assignments used, quality = 0.89: HE21 GLN 59 + QB ALA 116 OK 89 99 90 100 1.8-17.8 850=97, 1.7/856=84, 3.5/1622=64, 3.5/2206=48...(23) HE21 GLN 59 - QB ALA 416 far 10 99 10 - 1.9-40.6 HE21 GLN 101 - QB ALA 116 far 2 100 3 - 5.6-13.2 H GLY 57 - QB ALA 116 far 0 97 0 - 6.5-14.1 H LEU 122 - QB ALA 116 far 0 85 0 - 7.2-8.8 HE21 GLN 101 - QB ALA 416 far 0 100 0 - 7.2-44.2 H LEU 122 - QB ALA 416 far 0 85 0 - 7.3-39.7 H ALA 95 - QB ALA 116 far 0 96 0 - 7.5-10.9 H GLY 57 - QB ALA 416 far 0 97 0 - 7.5-43.1 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 7.5-17.4 HE21 GLN 64 - QB ALA 416 far 0 68 0 - 7.8-37.1 H ALA 95 - QB ALA 416 far 0 96 0 - 8.3-37.9 Violated in 6 structures by 1.08 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 2.4-3.0 1294=94, 533/2.9=48, 2.9/1624=38, 1695/4.7=29...(22) H ALA 61 - QB ALA 116 far 5 90 5 - 4.1-16.1 H ALA 61 - QB ALA 416 far 0 90 0 - 4.8-39.0 H GLY 94 - QB ALA 116 far 0 100 0 - 6.4-10.9 H GLU 90 - QB ALA 116 far 0 68 0 - 7.0-12.4 H GLY 94 - QB ALA 416 far 0 100 0 - 8.4-37.1 H GLU 90 - QB ALA 416 far 0 68 0 - 9.1-33.8 Violated in 0 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 = 0.91: H VAL 119 + QB ALA 116 OK 91 100 95 96 4.3-5.4 584/2.1=38, 2171/2132=29, 531/5.9=27, 582/162=23...(18) H GLN 91 - QB ALA 116 far 0 96 0 - 8.2-11.4 H GLN 91 - QB ALA 416 far 0 96 0 - 9.1-33.5 H VAL 119 - QB ALA 416 far 0 100 0 - 9.6-40.6 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 6 assignments used, quality = 0.87: H LEU 62 + QB ALA 116 OK 87 100 88 100 3.6-16.0 889/1619=81, 888/1618=77, 161/840=48, 875/1625=44...(8) H LEU 62 - QB ALA 416 far 10 100 10 - 3.9-37.5 H GLN 64 - QB ALA 116 far 2 93 3 - 6.2-17.1 H LEU 93 - QB ALA 116 far 2 85 3 - 6.1-10.3 H LEU 93 - QB ALA 416 far 0 85 0 - 6.4-36.9 H GLN 64 - QB ALA 416 far 0 93 0 - 6.9-34.9 Violated in 5 structures by 1.33 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 8 assignments used, quality = 1.00: H ALA 116 + QB ALA 116 OK 99 100 100 100 2.0-2.3 2.9=92, 533/1294=39, 565/1285=27, 978/1619=23...(19) H GLN 59 + QB ALA 116 OK 78 92 90 94 2.3-16.2 840=29, 4.1/2138=23, 4.1/2132=20, 3.6/1625=20...(16) H GLN 59 - QB ALA 416 far 9 92 10 - 2.4-40.8 H GLN 101 - QB ALA 116 far 0 99 0 - 6.2-10.8 H LEU 89 - QB ALA 116 far 0 100 0 - 7.1-14.4 H LEU 89 - QB ALA 416 far 0 100 0 - 8.1-33.6 H GLY 127 - QB ALA 116 far 0 92 0 - 8.8-19.0 H LEU 68 - QB ALA 116 far 0 99 0 - 9.5-18.8 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 4.73 A): 1 out of 5 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.1-5.1 1271=97, 2.9/3842=82, 1274/1619=65, 634/2.9=62...(18) H GLY 110 - QB ALA 116 far 0 96 0 - 6.3-9.1 H GLY 110 - QB ALA 416 far 0 96 0 - 7.0-39.2 H VAL 88 - QB ALA 116 far 0 60 0 - 8.8-15.2 H VAL 88 - QB ALA 416 far 0 60 0 - 9.1-31.3 Violated in 10 structures by 0.15 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.75: QE TYR 52 + QB ALA 61 OK 75 76 100 99 2.1-4.1 2.2/244=73, 233=73, 46/1605=36, 871/2.9=27...(16) QE TYR 52 - QB ALA 361 far 0 76 0 - 7.8-27.9 Violated in 4 structures by 0.08 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.80: QD TYR 52 + QB ALA 61 OK 80 81 100 99 1.8-3.2 244=77, 2.2/233=70, 60/1667=33, 2.1/1602=32...(16) QD TYR 52 - QB ALA 361 far 0 81 0 - 8.3-29.5 Violated in 0 structures by 0.00 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 92 + QB ALA 61 OK 100 100 100 100 1.9-3.9 158=72, 109/233=42, 2.2/171=36, 187/882=35...(19) QD PHE 50 + QB ALA 61 OK 78 78 100 99 2.5-4.6 2.2/266=69, 277=68, ~71=37, 284/1598=34...(14) HD2 HIS 51 - QB ALA 61 far 0 98 0 - 5.3-8.4 Violated in 3 structures by 0.01 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.67: QE PHE 50 + QB ALA 61 OK 67 68 100 99 1.8-2.8 266=65, 2.2/277=58, 60/244=51, 2258/2.1=45...(14) Violated in 0 structures by 0.00 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 6 assignments used, quality = 0.00: QE PHE 47 + QB ALA 61 far 2 100 3 - 4.5-8.2 H GLU 67 + QB ALA 61 far 0 93 0 - 6.5-8.6 H ILE 100 + QB ALA 61 far 0 96 0 - 8.1-13.0 H ILE 100 + QB ALA 361 far 0 96 0 - 8.8-45.8 QE PHE 47 + QB ALA 361 far 0 100 0 - 9.8-22.3 H ARG 103 + QB ALA 61 far 0 89 0 - 9.9-13.8 Violated in 20 structures by 2.70 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 6 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 - 7.9-14.2 H GLU 114 - QB ALA 61 far 0 76 0 - 8.2-18.4 H LEU 118 - QB ALA 361 far 0 65 0 - 8.8-37.3 H GLU 114 - QB ALA 361 far 0 76 0 - 9.4-37.1 H ARG 123 - QB ALA 61 far 0 100 0 - 9.5-13.6 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 2.5-2.9 882=99, 177/2.9=54, 175/1671=29, 888/1595=28...(25) H GLN 64 + QB ALA 61 OK 54 100 65 83 4.2-5.0 2255/2.1=26, 80/277=20, 180/6.0=16, 911/6.6=12...(16) H LEU 93 - QB ALA 61 far 0 98 0 - 5.0-8.0 H LEU 93 - QB ALA 361 far 0 98 0 - 8.5-43.1 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 4.1-4.5 172/2.9=72, 175/882=57, 2256/2.1=50, 5.6=38...(17) H CYS 69 - QB ALA 61 far 0 100 0 - 8.4-10.6 Violated in 20 structures by 0.27 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 83 83 100 100 4.4-5.2 3.6/1605=69, 162/2.9=53, 4.6/1671=47, 161/882=43...(20) H GLU 53 + QB ALA 61 OK 73 78 100 93 1.9-4.1 4.6/244=56, 4.0/1602=44, 797/266=35, 59/233=32...(8) H GLN 101 - QB ALA 61 far 0 65 0 - 7.9-11.8 H GLN 101 - QB ALA 361 far 0 65 0 - 8.4-45.5 Violated in 2 structures by 0.08 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 2 out of 8 assignments used, quality = 0.86: QD PHE 92 + QG2 ILE 100 OK 63 99 65 98 4.5-10.3 148/1609=77, 153/3465=60, 3487/3.0=29, 140/237=28...(13) H LEU 96 + QG2 ILE 100 OK 61 98 63 100 5.1-8.9 1188/1609=79, 1189/3465=74, 4.8/1616=34, 462/5.9=33...(18) HE22 GLN 107 - QG2 ILE 100 poor 15 68 23 - 3.5-10.1 QD PHE 92 - QG2 ILE 400 far 7 99 8 - 5.6-26.8 H LEU 96 - QG2 ILE 400 far 7 98 8 - 3.7-43.0 HE22 GLN 59 - QG2 ILE 100 far 2 96 3 - 5.5-11.4 HE22 GLN 107 - QG2 ILE 400 far 0 68 0 - 6.9-42.8 HE22 GLN 59 - QG2 ILE 400 far 0 96 0 - 7.9-44.3 Violated in 16 structures by 0.85 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 2 out of 5 assignments used, quality = 0.99: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 1.7-3.8 4.0=88, 3.0/1617=71, 235/2.1=64, 233/3.2=58...(35) H ARG 103 + QG2 ILE 100 OK 74 89 85 98 2.8-5.5 486/1676=38, 238/3.2=31, 231/1677=25, 3488/3.0=23...(24) H ILE 100 - QG2 ILE 400 far 5 96 5 - 4.5-49.0 H ARG 103 - QG2 ILE 400 far 2 89 3 - 3.3-47.0 QE PHE 47 - QG2 ILE 100 far 0 100 0 - 9.3-15.5 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 11 assignments used, quality = 0.91: HE21 GLN 101 + QG2 ILE 100 OK 80 89 90 100 3.8-6.7 1201/1609=62, 481/1677=54, 1202/3465=52, 475/5.9=37...(24) H LEU 122 + QG2 ILE 100 OK 57 99 83 70 3.9-8.5 1328/1610=44, 616/3946=28, ~3484=14, 592/1676=13 HE21 GLN 101 - QG2 ILE 400 far 7 89 8 - 4.3-48.1 H GLY 57 - QG2 ILE 100 poor 7 78 28 30 5.2-11.2 400/237=24, 825/3876=6, 822/1612=2 HE21 GLN 59 - QG2 ILE 100 far 4 83 5 - 5.4-12.7 H LEU 122 - QG2 ILE 400 far 2 99 3 - 4.8-44.9 H ALA 95 - QG2 ILE 400 far 2 73 3 - 5.1-41.1 H ALA 95 - QG2 ILE 100 far 0 73 0 - 6.7-10.7 H GLY 57 - QG2 ILE 400 far 0 78 0 - 6.9-47.9 HE21 GLN 59 - QG2 ILE 400 far 0 83 0 - 9.1-44.8 HE21 GLN 64 - QG2 ILE 100 far 0 93 0 - 9.6-16.7 Violated in 10 structures by 0.23 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 1 out of 7 assignments used, quality = 0.80: H VAL 104 + QG2 ILE 100 OK 80 99 83 99 2.0-6.8 737/1617=67, 725/1609=60, 3526/5.9=33, 486/1674=30...(16) H GLY 121 - QG2 ILE 100 poor 17 99 25 69 4.8-8.1 1321/1610=50, 592/1675=20, 621/3946=19, 3561/1614=3 H VAL 104 - QG2 ILE 400 far 5 99 5 - 4.1-45.6 H ARG 124 - QG2 ILE 100 far 3 63 5 - 4.9-11.6 H ALA 115 - QG2 ILE 100 far 2 65 3 - 5.4-11.0 H GLY 121 - QG2 ILE 400 far 0 99 0 - 6.0-43.7 H ARG 124 - QG2 ILE 400 far 0 63 0 - 9.6-47.6 Violated in 6 structures by 0.49 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 2.1-4.1 4.3=74, 3494/2.1=70, 3.6/1617=62, 3493/3.2=48...(30) H GLN 101 - QG2 ILE 400 far 7 95 8 - 3.6-47.1 H ALA 116 - QG2 ILE 100 far 2 100 3 - 5.1-9.8 H GLN 59 - QG2 ILE 100 far 2 83 3 - 4.7-11.0 H GLN 59 - QG2 ILE 400 far 0 83 0 - 7.2-45.5 H GLY 127 - QG2 ILE 100 far 0 83 0 - 8.2-16.9 H LEU 89 - QG2 ILE 100 far 0 100 0 - 8.8-15.7 Violated in 1 structures by 0.01 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.90: QD2 LEU 62 + QB ALA 115 OK 90 100 90 100 2.2-13.8 147/1687=65, 166/1688=62, 1618/4.6=54, 977/1691=52...(23) QD2 LEU 62 - QB ALA 415 far 10 100 10 - 2.2-15.2 QD1 LEU 73 - QB ALA 115 far 0 100 0 - 7.1-18.4 QD1 LEU 73 - QB ALA 415 far 0 100 0 - 9.2-06.7 Violated in 3 structures by 0.81 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 96 + QB ALA 115 OK 65 81 88 93 2.5-8.2 165/1688=46, 3320=41, 148/1687=40, 182/178=19...(13) QD1 LEU 96 - QB ALA 415 far 8 81 10 - 3.0-18.8 Violated in 7 structures by 0.67 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 1 out of 9 assignments used, quality = 0.32: QD2 LEU 89 + QB ALA 115 OK 32 65 65 75 1.7-13.0 1287/2.9=34, 3200/1687=15, 979/1691=15, 1942=12...(10) QD2 LEU 89 - QB ALA 415 far 7 65 10 - 2.2-15.0 QD1 LEU 65 - QB ALA 115 far 0 97 0 - 4.5-13.9 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 4.5-13.7 QD1 LEU 84 - QB ALA 115 far 0 71 0 - 5.8-19.3 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 7.0-16.3 QD1 LEU 87 - QB ALA 415 far 0 71 0 - 7.0-08.3 QD1 LEU 84 - QB ALA 415 far 0 71 0 - 8.3-07.8 HG LEU 73 - QB ALA 115 far 0 65 0 - 9.8-22.4 Violated in 13 structures by 1.87 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 2 out of 22 assignments used, quality = 0.83: QD2 LEU 118 + QB ALA 115 OK 74 81 95 97 2.0-4.8 3937/2.1=38, ~3942=31, 3882/5.0=20, 2.1/1683=17...(26) QQG VAL 104 + QB ALA 115 OK 35 78 93 48 1.7-3.7 3580/1688=17, 3591/1679=17, 3579/1687=7, 3597/3671=7...(8) QG1 VAL 88 - QB ALA 115 poor 20 95 35 60 2.7-14.5 2262/1678=21, 2760/1687=19, 2270/2272=13, 3743/3742=12...(9) QG2 ILE 100 - QB ALA 115 poor 14 99 40 35 3.0-8.4 1609/1679=21, 1673/1687=13, 237/235=6 QD1 ILE 100 - QB ALA 115 far 9 93 10 - 3.7-8.1 QD1 LEU 122 - QB ALA 115 far 4 71 5 - 1.7-8.1 QD2 LEU 122 - QB ALA 115 far 3 68 5 - 3.2-10.0 QG1 VAL 88 - QB ALA 415 far 2 95 3 - 3.5-13.4 QQG VAL 104 - QB ALA 415 far 2 78 3 - 3.8-05.1 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 5.2-8.7 QD2 LEU 118 - QB ALA 415 far 0 81 0 - 5.4-14.5 QG2 VAL 77 - QB ALA 115 far 0 99 0 - 5.6-23.9 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 5.7-17.7 QG1 VAL 77 - QB ALA 115 far 0 98 0 - 5.8-25.9 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 6.0-19.2 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 6.3-43.0 QG1 VAL 77 - QB ALA 415 far 0 98 0 - 6.8-08.3 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 7.0-19.3 QG2 VAL 77 - QB ALA 415 far 0 99 0 - 7.1-07.6 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 7.6-17.4 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 9.0-07.3 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 9.3-20.7 Violated in 4 structures by 0.14 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 2 out of 19 assignments used, quality = 0.97: HG3 PRO 109 + QB ALA 115 OK 95 100 95 100 1.7-5.2 2.3/3686=56, 2.3/1686=48, 2.3/1684=42, 2.3/3671=37...(20) HG LEU 89 + QB ALA 115 OK 38 89 48 90 3.6-14.1 2.1/1680=84, ~1287=30, 3.7/515=6, 3266/3253=4 HB2 LEU 62 - QB ALA 115 far 15 100 15 - 3.8-17.1 HB2 ARG 108 - QB ALA 115 far 7 92 8 - 4.6-8.7 HG LEU 89 - QB ALA 415 far 7 89 8 - 4.3-36.8 HB2 LEU 62 - QB ALA 415 far 2 100 3 - 4.7-39.0 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 5.4-10.2 QB LEU 84 - QB ALA 115 far 0 99 0 - 5.9-18.4 HG3 ARG 123 - QB ALA 415 far 0 100 0 - 6.3-44.8 HB2 ARG 108 - QB ALA 415 far 0 92 0 - 6.5-36.6 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 6.6-12.5 QB LEU 84 - QB ALA 415 far 0 99 0 - 6.7-17.3 QE MET 83 - QB ALA 115 far 0 71 0 - 7.2-20.5 QD LYS 80 - QB ALA 115 far 0 99 0 - 7.6-23.5 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 8.1-18.5 HG2 ARG 70 - QB ALA 115 far 0 100 0 - 8.5-25.9 HG2 ARG 78 - QB ALA 115 far 0 83 0 - 8.6-27.5 HG3 PRO 109 - QB ALA 415 far 0 100 0 - 9.2-39.8 QD LYS 80 - QB ALA 415 far 0 99 0 - 9.3-16.0 Violated in 2 structures by 0.15 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 3 out of 17 assignments used, quality = 0.97: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 1.8-4.3 1283/2.9=53, 3686=48, 1.8/1684=44, 2.3/1682=43...(18) HG LEU 118 + QB ALA 115 OK 71 73 100 97 1.8-4.0 2.1/1681=38, ~3942=38, 3888/2.1=34, ~3937=34...(15) HB3 PRO 112 + QB ALA 115 OK 67 100 75 90 3.8-5.4 2.3/3742=35, 3751/1678=29, ~3804=23, 3.9/1270=17...(15) HB2 LEU 93 - QB ALA 115 poor 13 83 25 63 4.4-10.8 3.1/3253=16, 3.0/1684=15, 3.1/3252=14, 6.9/1687=13...(9) HB3 ARG 103 - QB ALA 115 far 5 99 5 - 4.3-10.6 QB ALA 61 - QB ALA 115 far 4 89 5 - 4.4-13.2 HG LEU 122 - QB ALA 115 far 4 73 5 - 3.4-10.8 HB2 LEU 93 - QB ALA 415 far 2 83 3 - 5.0-39.1 HG LEU 122 - QB ALA 415 far 0 73 0 - 5.4-42.1 QB ALA 61 - QB ALA 415 far 0 89 0 - 5.7-17.1 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.2-6.9 HB2 ARG 124 - QB ALA 115 far 0 95 0 - 7.2-14.6 HG LEU 118 - QB ALA 415 far 0 73 0 - 7.5-38.6 HB3 GLU 81 - QB ALA 115 far 0 60 0 - 8.4-24.1 HB3 GLU 81 - QB ALA 415 far 0 60 0 - 9.0-32.0 HB3 GLU 125 - QB ALA 415 far 0 71 0 - 9.6-42.9 HB3 GLU 125 - QB ALA 115 far 0 71 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 2 out of 20 assignments used, quality = 0.94: HB2 PRO 109 + QB ALA 115 OK 89 100 90 100 2.2-5.2 1.8/3686=58, 2.3/1682=43, 3.0/1686=39, 3704/2.9=33...(19) HG LEU 93 + QB ALA 115 OK 40 100 55 73 2.5-11.2 3284/1687=26, 2.1/3253=21, 2.1/3252=18, 3265/3320=16...(9) HB VAL 104 - QB ALA 115 poor 16 60 78 35 2.1-6.1 1.9/1681=19, 3589/1679=13, 3598/3671=6, ~3582=2 HG LEU 93 - QB ALA 415 far 7 100 8 - 3.0-41.2 HB2 ARG 103 - QB ALA 115 far 5 100 5 - 4.7-9.7 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.1-6.9 HB3 PRO 98 - QB ALA 115 far 0 99 0 - 5.2-14.4 HB VAL 104 - QB ALA 415 far 0 60 0 - 5.4-40.4 QB ARG 123 - QB ALA 415 far 0 81 0 - 5.7-29.1 QB GLU 76 - QB ALA 115 far 0 100 0 - 6.8-28.0 QB ARG 123 - QB ALA 115 far 0 81 0 - 7.1-11.9 HB2 GLU 81 - QB ALA 115 far 0 85 0 - 7.3-22.8 QB ARG 70 - QB ALA 115 far 0 90 0 - 7.7-21.5 QG PRO 75 - QB ALA 115 far 0 99 0 - 7.8-24.7 QB GLU 54 - QB ALA 115 far 0 76 0 - 8.2-11.3 HB2 GLU 81 - QB ALA 415 far 0 85 0 - 8.2-33.0 QB GLN 82 - QB ALA 115 far 0 100 0 - 8.8-22.1 HB3 PRO 126 - QB ALA 115 far 0 95 0 - 9.1-20.3 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 9.2-16.3 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 9.8-37.5 Violated in 6 structures by 0.23 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 3 out of 24 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 99 100 100 99 3.6-4.4 3859/2.9=52, 5.0=33, 3857/1263=30, 3860/1691=28...(25) HG2 PRO 109 + QB ALA 115 OK 94 97 98 99 1.5-4.9 2.3/3686=51, 1.8/1682=48, 2.3/1686=43, 2.3/1684=39...(18) HB2 PRO 112 + QB ALA 115 OK 36 85 48 90 4.2-5.9 2.3/3742=35, 3752/1678=26, ~3804=23, 1.8/1683=21...(15) HB2 LEU 118 - QB ALA 115 far 12 100 13 - 3.6-6.1 QB GLU 85 - QB ALA 115 far 0 99 0 - 5.1-17.4 QB GLU 85 - QB ALA 415 far 0 99 0 - 5.2-19.6 QB GLN 59 - QB ALA 115 far 0 99 0 - 5.8-13.9 QB GLN 105 - QB ALA 115 far 0 78 0 - 6.3-8.9 HB2 LEU 118 - QB ALA 415 far 0 100 0 - 6.4-37.7 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.5-11.1 QB GLN 59 - QB ALA 415 far 0 99 0 - 6.8-25.2 QG GLU 90 - QB ALA 415 far 0 76 0 - 7.0-19.4 HG3 PRO 98 - QB ALA 115 far 0 92 0 - 7.1-14.4 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 7.2-10.8 QB GLN 105 - QB ALA 415 far 0 78 0 - 7.3-26.6 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 7.9-15.8 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 8.4-45.9 QB PRO 75 - QB ALA 115 far 0 63 0 - 8.7-24.3 QB GLU 114 - QB ALA 415 far 0 100 0 - 9.0-21.8 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 9.4-42.1 QB GLU 67 - QB ALA 115 far 0 100 0 - 9.4-21.1 QB PRO 75 - QB ALA 415 far 0 63 0 - 9.7-15.7 HG2 PRO 109 - QB ALA 415 far 0 97 0 - 9.7-39.0 QB GLU 67 - QB ALA 415 far 0 100 0 - 9.9-18.6 Violated in 3 structures by 0.02 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.86: HD2 PRO 109 + QB ALA 115 OK 86 93 93 100 3.1-6.5 3.0/3686=70, 1.8/3671=64, 3674=64, 2.3/1682=62...(19) HD2 PRO 109 - QB ALA 415 far 0 93 0 - 8.8-39.3 Violated in 13 structures by 0.41 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 8 assignments used, quality = 0.86: QD PHE 92 + QB ALA 115 OK 86 100 88 99 1.9-12.5 2.2/1688=65, 145=52, 147/1678=36, 148/1679=31...(22) QD PHE 92 - QB ALA 415 far 10 100 10 - 2.1-24.5 HE22 GLN 107 - QB ALA 115 far 4 78 5 - 1.9-8.9 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 5.6-13.3 H LEU 96 - QB ALA 115 far 0 95 0 - 6.1-9.9 HE22 GLN 59 - QB ALA 415 far 0 99 0 - 6.4-40.5 H LEU 96 - QB ALA 415 far 0 95 0 - 7.4-40.6 HE22 GLN 107 - QB ALA 415 far 0 78 0 - 9.6-38.8 Violated in 3 structures by 0.97 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.87: QE PHE 92 + QB ALA 115 OK 87 100 88 99 1.6-12.4 2.2/1687=70, 180=56, 165/1679=38, 166/1678=37...(19) QE PHE 92 - QB ALA 415 far 10 100 10 - 1.9-26.0 QD PHE 50 - QB ALA 115 far 0 71 0 - 7.6-14.5 QD PHE 50 - QB ALA 415 far 0 71 0 - 8.1-22.3 Violated in 3 structures by 0.80 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.99: H GLU 114 + QB ALA 115 OK 96 97 100 100 3.8-4.2 534/2.9=75, 1279/1680=48, 1277/5.0=41, 563/1263=37...(23) H LEU 118 + QB ALA 115 OK 86 92 100 93 3.6-4.9 574/1295=58, 586/2.1=39, 1304/6.0=26, 4.8/1681=23...(10) H ARG 123 - QB ALA 415 far 2 93 3 - 5.3-42.8 H LEU 118 - QB ALA 415 far 0 92 0 - 5.8-37.3 H ALA 61 - QB ALA 115 far 0 60 0 - 6.4-15.7 H ARG 123 - QB ALA 115 far 0 93 0 - 6.5-11.2 H ALA 61 - QB ALA 415 far 0 60 0 - 7.3-41.0 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 7 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.0-2.3 2.9=100 H VAL 104 - QB ALA 115 far 10 97 10 - 4.3-7.5 H GLY 121 - QB ALA 415 far 2 97 3 - 2.3-39.8 H GLY 121 - QB ALA 115 far 0 97 0 - 5.8-8.1 H VAL 104 - QB ALA 415 far 0 97 0 - 7.7-41.6 H ARG 70 - QB ALA 115 far 0 99 0 - 9.3-22.7 H ALA 115 - QB ALA 415 far 0 99 0 - 9.8-38.5 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 2.1-3.0 3.7=76, 565/2.9=57, 533/1295=45, 966/2.1=29...(22) H LEU 89 - QB ALA 115 far 2 100 3 - 4.7-16.6 H LEU 89 - QB ALA 415 far 0 100 0 - 5.0-35.0 H GLN 59 - QB ALA 115 far 0 95 0 - 5.1-13.7 H GLN 59 - QB ALA 415 far 0 95 0 - 6.2-40.3 H GLN 101 - QB ALA 115 far 0 99 0 - 6.2-9.3 H ALA 116 - QB ALA 415 far 0 100 0 - 8.4-39.0 H GLN 101 - QB ALA 415 far 0 99 0 - 9.0-44.6 H GLY 127 - QB ALA 115 far 0 95 0 - 9.1-20.0 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 5 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 3.7-5.1 543/2.9=75, 634/1691=61, 1270=60, 1663/4.6=52...(21) H GLY 110 + QB ALA 115 OK 90 90 100 100 1.9-5.6 3.9/3686=69, 537/1263=61, 540/2.9=58, 3.9/1684=47...(16) H VAL 88 - QB ALA 115 far 2 71 3 - 6.4-18.0 H VAL 88 - QB ALA 415 far 0 71 0 - 7.1-32.8 H GLY 110 - QB ALA 415 far 0 90 0 - 9.1-39.1 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 12 assignments used, quality = 0.99: H ALA 116 + QB ALA 117 OK 99 100 100 100 3.9-4.5 533/1695=76, 983=59, ~1624=32, ~1294=27...(18) H GLN 59 - QB ALA 117 far 6 81 8 - 4.6-17.3 H GLN 101 - QB ALA 117 far 2 93 3 - 4.3-12.4 H GLN 59 - QB ALA 63 far 0 45 0 - 5.5-6.6 H GLN 59 - QB ALA 417 far 0 81 0 - 5.7-37.3 H LEU 68 - QB ALA 63 far 0 64 0 - 5.8-7.3 H GLY 127 - QB ALA 117 far 0 81 0 - 6.2-17.2 H ALA 116 - QB ALA 63 far 0 63 0 - 6.8-21.1 H ALA 116 - QB ALA 363 far 0 63 0 - 7.7-35.8 H ALA 116 - QB ALA 417 far 0 100 0 - 8.6-35.9 H LEU 89 - QB ALA 117 far 0 100 0 - 8.7-12.4 H LEU 89 - QB ALA 63 far 0 64 0 - 9.0-11.1 Violated in 20 structures by 0.52 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 9 assignments used, quality = 0.94: H LEU 118 + QB ALA 117 OK 94 97 100 96 2.0-3.0 1304=79, 574/1695=61, 3921/5.6=14, 531/5.9=12...(11) H GLU 114 - QB ALA 117 far 0 93 0 - 4.5-5.9 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 6.7-9.9 H GLU 114 - QB ALA 63 far 0 55 0 - 7.5-24.0 H GLU 114 - QB ALA 417 far 0 93 0 - 7.7-34.7 H GLU 85 - QB ALA 63 far 0 31 0 - 8.5-13.7 H GLU 114 - QB ALA 363 far 0 55 0 - 8.9-33.9 H LEU 118 - QB ALA 417 far 0 97 0 - 9.7-39.2 H LEU 118 - QB ALA 63 far 0 59 0 - 9.8-19.6 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 8 assignments used, quality = 0.97: H ALA 117 + QB ALA 117 OK 97 100 100 98 2.0-2.1 1296=91, 574/1694=41, 533/1693=24, 1294/4.7=16...(10) H ALA 61 - QB ALA 63 far 0 40 0 - 4.7-5.1 H GLY 94 - QB ALA 117 far 0 97 0 - 6.6-13.5 H ALA 61 - QB ALA 117 far 0 73 0 - 7.1-16.3 H ALA 117 - QB ALA 63 far 0 63 0 - 7.6-19.7 H GLU 90 - QB ALA 117 far 0 87 0 - 8.6-13.6 H ALA 117 - QB ALA 363 far 0 63 0 - 8.8-34.2 H ALA 61 - QB ALA 417 far 0 73 0 - 9.0-35.5 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 1 out of 25 assignments used, quality = 0.32: HA GLU 113 + QB ALA 117 OK 32 49 73 90 4.6-6.4 575/2.9=62, 3842/4.7=44, 975/5.2=27, 5.4/2062=16...(6) HA GLU 113 - QB ALA 63 far 9 87 10 - 5.1-22.7 HD3 PRO 58 - QB ALA 117 far 5 64 8 - 4.1-17.4 HA VAL 104 - QB ALA 117 far 2 48 5 - 3.0-10.7 HA3 GLY 110 - QB ALA 417 far 2 64 3 - 3.6-34.8 HD2 PRO 97 - QB ALA 117 far 2 64 3 - 5.4-13.6 HA2 GLY 94 - QB ALA 117 far 1 33 3 - 4.8-15.2 HA ARG 66 - QB ALA 63 far 0 90 0 - 5.9-7.0 HA GLU 54 - QB ALA 117 far 0 54 0 - 6.1-15.7 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 6.3-39.5 HA GLU 113 - QB ALA 363 far 0 87 0 - 6.3-33.5 HA3 GLY 110 - QB ALA 117 far 0 64 0 - 6.3-10.2 HA VAL 104 - QB ALA 417 far 0 48 0 - 6.7-40.1 QA GLY 128 - QB ALA 117 far 0 43 0 - 6.7-17.6 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 6.8-22.2 HD3 PRO 112 - QB ALA 417 far 0 59 0 - 7.0-32.0 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 7.2-8.5 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 7.7-15.4 HA GLU 81 - QB ALA 63 far 0 89 0 - 7.9-16.0 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 8.0-10.0 HA LYS 80 - QB ALA 63 far 0 68 0 - 8.1-18.4 HD3 PRO 112 - QB ALA 363 far 0 97 0 - 8.1-35.2 HD3 PRO 98 - QB ALA 117 far 0 48 0 - 9.2-16.0 HA ARG 48 - QB ALA 117 far 0 49 0 - 9.2-18.0 HA GLU 81 - QB ALA 117 far 0 51 0 - 9.9-17.9 Violated in 20 structures by 1.44 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 2 out of 6 assignments used, quality = 1.00: H GLN 64 + QB ALA 63 OK 99 99 100 99 2.3-3.1 911=88, 180/2.9=44, 907/2326=25, 393/2.1=24...(23) H LEU 62 + QB ALA 63 OK 87 92 100 94 4.0-4.4 176/2.9=41, 876/2.1=31, 175/863=18, 5.8=13...(21) H LEU 93 - QB ALA 117 far 0 64 0 - 7.8-11.5 H LEU 62 - QB ALA 117 far 0 54 0 - 7.8-15.6 H LEU 62 - QB ALA 417 far 0 54 0 - 8.3-34.1 H LEU 93 - QB ALA 63 far 0 100 0 - 9.9-11.5 Violated in 1 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.93: H LEU 65 + QB ALA 63 OK 80 81 100 100 4.3-5.1 934=75, 4.6/911=48, 202/2.9=41, 3.6/2062=32...(23) H ARG 66 + QB ALA 63 OK 62 68 95 95 4.3-5.3 2319/2.1=50, 4.5/934=40, 181/911=28, 948/5.8=16...(18) Violated in 19 structures by 0.25 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 9 assignments used, quality = 0.86: H ALA 63 + QB ALA 63 OK 69 73 100 94 2.1-2.3 2.9=73, 180/911=29, 389/2225=19, 202/934=15...(14) H ALA 117 + QB ALA 117 OK 56 61 100 92 2.0-2.1 2.9=73, 574/3.6=32, 1294/4.7=17, 533/5.2=13...(10) H GLY 94 - QB ALA 117 far 0 41 0 - 6.6-13.5 H ALA 117 - QB ALA 63 far 0 99 0 - 7.6-19.7 H ALA 63 - QB ALA 117 far 0 40 0 - 8.5-16.9 H GLU 90 - QB ALA 117 far 0 63 0 - 8.6-13.6 H ALA 117 - QB ALA 363 far 0 99 0 - 8.8-34.2 H ALA 63 - QB ALA 417 far 0 40 0 - 8.9-32.8 H HIS 51 - QB ALA 63 far 0 65 0 - 9.1-10.6 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 1 assignment used, quality = 0.00: QE PHE 47 + QB ALA 355 far 0 68 0 - 6.5-27.3 Violated in 20 structures by 84.08 A. Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A): 1 out of 5 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.2-3.1 817=97, 153/2.9=49, 3.0/2106=42, 814/2077=37...(13) H THR 56 - QB ALA 355 far 0 100 0 - 6.0-52.5 H HIS 51 - QB ALA 355 far 0 99 0 - 6.4-47.6 H HIS 51 - QB ALA 55 far 0 99 0 - 8.7-10.3 H GLU 90 - QB ALA 355 far 0 60 0 - 9.0-45.3 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 7 assignments used, quality = 0.96: H GLU 54 + QB ALA 55 OK 81 90 100 90 4.4-4.5 3.0/2113=28, 4.4/1710=28, 4.7/1709=25, 5.7=17...(15) H ALA 55 + QB ALA 55 OK 81 81 100 100 2.0-2.3 2.9=100 H GLU 54 - QB ALA 355 far 0 90 0 - 4.8-53.4 H GLU 53 - QB ALA 55 far 0 65 0 - 5.1-5.9 H ALA 55 - QB ALA 355 far 0 81 0 - 5.2-53.7 H GLU 53 - QB ALA 355 far 0 65 0 - 5.4-50.2 H ARG 44 - QB ALA 355 far 0 100 0 - 10.0-37.2 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 7 assignments used, quality = 0.91: HB2 GLU 53 + QB ALA 55 OK 91 97 100 93 2.5-3.7 2.5/1710=62, 2096/1707=31, ~810=26, 2082/5.5=18...(13) HB2 GLU 53 - QB ALA 355 far 2 97 3 - 4.3-52.7 QB ARG 123 - QB ALA 55 far 0 97 0 - 6.4-17.2 QB ARG 123 - QB ALA 355 far 0 97 0 - 7.5-31.4 HB3 GLU 125 - QB ALA 55 far 0 63 0 - 8.1-23.7 HB2 LEU 65 - QB ALA 355 far 0 89 0 - 9.4-41.9 HG LEU 122 - QB ALA 55 far 0 60 0 - 9.7-18.6 Violated in 1 structures by 0.02 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.98: QG GLU 53 + QB ALA 55 OK 98 99 100 100 2.4-4.3 2077=90, 2.5/1709=60, 814/1707=37, 2078/5.5=22...(16) QG GLU 53 - QB ALA 355 far 2 99 3 - 3.9-34.3 HB2 GLU 60 - QB ALA 55 far 0 85 0 - 5.6-7.7 QG GLU 90 - QB ALA 355 far 0 100 0 - 7.7-30.0 HB3 GLN 64 - QB ALA 55 far 0 100 0 - 8.9-11.5 HB2 GLU 60 - QB ALA 355 far 0 85 0 - 10.0-49.4 Violated in 16 structures by 0.27 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 65 + QB ALA 95 OK 96 99 98 100 2.3-4.6 2.1/1712=77, 281/278=70, 272/267=48, 3229/3232=37...(16) QD2 LEU 65 - QB ALA 395 far 0 99 0 - 8.7-19.9 HG2 ARG 44 - QB ALA 95 far 0 95 0 - 9.0-13.3 Violated in 5 structures by 0.17 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 1 out of 7 assignments used, quality = 0.90: QD1 LEU 65 + QB ALA 95 OK 90 98 93 99 3.2-5.5 2.1/1711=65, 284/278=61, 3230/3232=46, 271/267=45...(12) QD2 LEU 89 - QB ALA 395 far 0 71 0 - 6.3-15.0 QD2 LEU 89 - QB ALA 95 far 0 71 0 - 7.0-8.2 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 7.0-10.0 QD1 LEU 87 - QB ALA 395 far 0 76 0 - 8.7-14.4 QD1 LEU 65 - QB ALA 395 far 0 98 0 - 9.4-19.3 QD1 LEU 84 - QB ALA 95 far 0 76 0 - 9.7-12.9 Violated in 18 structures by 0.66 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.99: QB TYR 52 + QB ALA 95 OK 99 100 100 100 1.7-2.9 2.1/246=66, 2059=61, 791/1727=53, 1749/3311=34...(20) QB TYR 52 - QB ALA 395 far 0 100 0 - 6.0-28.8 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 6.2-13.0 Violated in 0 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.92: HB2 PHE 50 + QB ALA 95 OK 92 97 95 100 2.5-6.4 2.5/278=95, 1.8/2008=63, 2012=61, 4.4/1723=59...(14) HB2 PHE 47 - QB ALA 95 far 2 100 3 - 5.6-9.1 QD ARG 46 - QB ALA 95 far 0 90 0 - 8.5-12.0 QD ARG 103 - QB ALA 95 far 0 68 0 - 8.8-13.7 QD ARG 103 - QB ALA 395 far 0 68 0 - 9.1-22.1 Violated in 8 structures by 0.41 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.36 A): 2 out of 14 assignments used, quality = 0.99: HA2 GLY 94 + QB ALA 95 OK 98 98 100 100 4.7-5.0 4.4=100 HD2 PRO 97 + QB ALA 95 OK 66 81 85 97 4.4-6.2 1751/3311=54, 5.9=41, 789/1727=38, 3426/246=31...(12) HA LEU 62 - QB ALA 95 far 7 90 8 - 5.4-7.0 HA2 GLY 94 - QB ALA 395 far 2 98 3 - 5.7-45.7 HD3 PRO 58 - QB ALA 395 far 2 87 3 - 4.6-40.7 HD2 PRO 97 - QB ALA 395 far 0 81 0 - 6.5-44.5 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 7.5-17.2 HA ARG 66 - QB ALA 95 far 0 100 0 - 7.9-11.0 HD3 PRO 58 - QB ALA 95 far 0 87 0 - 8.1-10.9 HA VAL 104 - QB ALA 395 far 0 100 0 - 8.3-37.6 HA3 GLY 110 - QB ALA 95 far 0 78 0 - 8.8-19.3 HA GLU 113 - QB ALA 95 far 0 100 0 - 9.4-13.6 HD3 PRO 112 - QB ALA 395 far 0 98 0 - 9.4-39.5 HA3 GLY 110 - QB ALA 395 far 0 78 0 - 9.9-38.5 Violated in 17 structures by 0.16 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.62: HA PHE 92 + QB ALA 95 OK 62 63 100 98 2.6-3.7 3232=43, 3.6/1726=32, 3.0/1728=31, 3230/1712=27...(20) HA GLU 90 - QB ALA 395 far 2 89 3 - 4.7-42.3 HA GLU 90 - QB ALA 95 far 0 89 0 - 6.6-8.2 HA ILE 100 - QB ALA 395 far 0 97 0 - 7.4-41.2 HB3 SER 111 - QB ALA 95 far 0 65 0 - 8.0-17.0 HA PHE 92 - QB ALA 395 far 0 63 0 - 9.4-42.8 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.6-11.5 Violated in 5 structures by 0.04 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 2 out of 8 assignments used, quality = 0.96: HA PHE 50 + QB ALA 95 OK 86 90 95 100 3.8-5.7 81/278=72, 3.0/1714=54, 3.6/787=43, 3.0/2008=43...(15) HA TYR 52 + QB ALA 95 OK 73 73 100 100 2.6-4.4 2.5/1713=78, 3.0/1727=72, 3.7/246=59, 5.3/1718=39...(14) HA GLU 99 - QB ALA 395 far 2 68 3 - 4.5-43.9 HA TYR 52 - QB ALA 395 far 0 73 0 - 7.8-45.5 HA GLN 64 - QB ALA 95 far 0 100 0 - 8.1-10.0 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 8.3-17.3 HA ALA 102 - QB ALA 395 far 0 99 0 - 8.4-42.5 HA ALA 63 - QB ALA 95 far 0 73 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.97: HA HIS 51 + QB ALA 95 OK 97 100 100 98 1.7-3.0 151/1727=53, 3.0/2046=36, 3.0/787=34, 3.0/2051=32...(14) Violated in 0 structures by 0.00 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.84: HE22 GLN 91 + QB ALA 95 OK 84 99 90 95 2.0-8.0 1162=49, 1.7/1720=46, 446/1111=44, ~416=21...(10) HE22 GLN 91 - QB ALA 395 far 0 99 0 - 8.8-44.0 Violated in 4 structures by 0.61 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 2 out of 6 assignments used, quality = 0.75: HE21 GLN 91 + QB ALA 95 OK 58 65 93 96 1.9-7.6 1.7/1719=74, 1064=34, ~446=31, 447/1111=19...(11) HE22 GLN 101 + QB ALA 95 OK 40 93 50 86 4.1-8.3 447/1111=28, 433/1725=25, 3302/4.4=24, 3306/4.4=23...(9) HE22 GLN 105 - QB ALA 395 far 0 100 0 - 5.8-42.1 HE22 GLN 101 - QB ALA 395 far 0 93 0 - 7.0-46.0 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 7.7-15.0 HE21 GLN 91 - QB ALA 395 far 0 65 0 - 8.0-43.8 Violated in 3 structures by 0.19 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 2 out of 6 assignments used, quality = 0.99: H LEU 96 + QB ALA 95 OK 97 98 100 99 2.5-3.3 3.6=92, 445/1111=45, 1189/3311=31, 1188/5.6=21...(15) QD PHE 92 + QB ALA 95 OK 66 68 98 99 3.0-4.8 2.2/160=47, 3.7/1716=42, 2395/1712=37, 2402/1711=30...(25) H LEU 96 - QB ALA 395 far 0 98 0 - 7.2-44.7 HE22 GLN 59 - QB ALA 395 far 0 57 0 - 7.8-38.1 QD PHE 92 - QB ALA 395 far 0 68 0 - 8.8-25.2 HE22 GLN 59 - QB ALA 95 far 0 57 0 - 9.5-12.6 Violated in 1 structures by 0.01 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 2 out of 4 assignments used, quality = 0.99: QD PHE 50 + QB ALA 95 OK 97 100 98 100 1.9-3.8 278=97, 2.2/1723=50, 284/1712=36, 281/1711=35...(18) HD2 HIS 51 + QB ALA 95 OK 45 97 58 80 3.1-6.0 4.8/1718=26, 4.0/2046=23, 4.0/2051=21, 320/787=20...(11) QE PHE 92 - QB ALA 95 far 12 78 15 - 4.1-6.0 QE PHE 92 - QB ALA 395 far 0 78 0 - 8.4-24.8 Violated in 2 structures by 0.01 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 50 + QB ALA 95 OK 89 89 100 100 1.7-4.1 267=88, 2.2/278=85, 60/246=53, 271/1712=40...(18) QE PHE 50 - QB ALA 395 far 0 89 0 - 9.4-30.0 Violated in 4 structures by 0.10 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 11 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.5 2.9=100 HE21 GLN 101 - QB ALA 95 far 2 99 3 - 4.2-6.9 H GLY 57 - QB ALA 395 far 0 96 0 - 5.3-44.0 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 6.3-9.9 HE21 GLN 101 - QB ALA 395 far 0 99 0 - 6.7-44.9 H PHE 47 - QB ALA 95 far 0 78 0 - 7.0-10.2 H GLY 57 - QB ALA 95 far 0 96 0 - 7.5-9.5 H ALA 95 - QB ALA 395 far 0 93 0 - 8.2-45.1 HE21 GLN 59 - QB ALA 395 far 0 97 0 - 9.0-39.0 H LEU 122 - QB ALA 95 far 0 89 0 - 9.3-13.8 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 9.7-12.9 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 7 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 3.4-4.5 1177=80, 431/1111=75, 3.6/3274=50, 434/2.1=44...(21) H ALA 61 - QB ALA 95 far 0 81 0 - 5.8-8.1 H GLY 94 - QB ALA 395 far 0 99 0 - 6.3-44.0 H GLU 90 - QB ALA 395 far 0 81 0 - 6.4-41.8 H GLU 90 - QB ALA 95 far 0 81 0 - 7.1-8.6 H ALA 61 - QB ALA 395 far 0 81 0 - 8.4-44.3 H ALA 117 - QB ALA 95 far 0 99 0 - 9.2-12.6 Violated in 17 structures by 0.23 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 1 out of 7 assignments used, quality = 0.96: H LEU 93 + QB ALA 95 OK 96 96 100 100 4.9-5.7 3.6/1716=80, 3.0/3274=77, 422/1725=73, 439/2.9=72...(23) HE1 HIS 51 - QB ALA 95 poor 19 96 20 - 4.8-7.6 H LEU 62 - QB ALA 95 far 3 68 5 - 6.3-7.7 H GLN 64 - QB ALA 95 far 0 89 0 - 6.9-8.7 H LEU 93 - QB ALA 395 far 0 96 0 - 6.9-41.8 HE1 HIS 51 - QB ALA 395 far 0 96 0 - 9.7-49.6 H LEU 62 - QB ALA 395 far 0 68 0 - 9.9-43.3 Violated in 20 structures by 0.48 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + QB ALA 95 OK 100 100 100 100 1.6-2.8 792=99, 151/1718=54, 791/1713=52, 62/246=42...(19) H TYR 52 - QB ALA 395 far 0 100 0 - 8.7-46.7 Violated in 0 structures by 0.00 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 4.1-5.5 3.0/1716=93, 2401/1712=73, 426/1111=70, 419/1726=64...(19) H PHE 92 - QB ALA 395 far 0 98 0 - 7.7-42.5 Violated in 5 structures by 0.09 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 1 out of 11 assignments used, quality = 0.92: HB3 ARG 78 + QG2 VAL 77 OK 92 98 95 99 2.3-6.0 2776/2.1=46, 3.0/1730=43, 1026/1738=42, 1019/1737=39...(19) ?HB3 LEU 73 - QG2 VAL 77 far 8 60 13 - 3.4-9.4 QG ARG 108 - QG2 VAL 77 far 7 98 8 - 2.2-28.0 HB3 LYS 80 - QG2 VAL 77 far 4 81 5 - 3.4-10.3 HG3 ARG 70 - QG2 VAL 77 far 2 98 3 - 4.8-11.6 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 6.2-15.9 QG ARG 108 - QG2 VAL 377 far 0 98 0 - 6.5-12.8 HB3 ARG 78 - QG2 VAL 377 far 0 98 0 - 7.1-31.6 HB2 ARG 44 - QG2 VAL 377 far 0 89 0 - 7.7-34.3 QB ALA 117 - QG2 VAL 77 far 0 100 0 - 7.8-19.5 Violated in 12 structures by 0.35 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 2 out of 19 assignments used, quality = 0.80: HG2 ARG 78 + QG2 VAL 77 OK 71 85 90 93 1.9-5.1 3.0/1729=40, 1018/1737=21, 1025/1738=21, 1.8/2786=19...(18) QE MET 83 + QG2 VAL 77 OK 29 73 68 58 1.7-8.6 1645/1729=21, 1018/1737=14, 1025/1738=12, 1643/2694=12...(9) QD LYS 80 - QG2 VAL 77 far 5 99 5 - 2.0-9.5 HB2 ARG 108 - QG2 VAL 77 far 5 93 5 - 3.4-31.1 ?HB3 LEU 73 - QG2 VAL 77 far 3 29 10 - 3.4-9.4 HB2 LEU 86 - QG2 VAL 77 far 2 92 3 - 3.8-13.8 HB2 LEU 86 - QG2 VAL 377 far 2 92 3 - 4.3-35.2 HG LEU 89 - QG2 VAL 377 far 0 87 0 - 4.8-31.0 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 5.1-10.2 HG LEU 89 - QG2 VAL 77 far 0 87 0 - 5.5-17.0 HG3 PRO 109 - QG2 VAL 77 far 0 100 0 - 5.7-30.0 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 5.8-12.3 HG3 PRO 109 - QG2 VAL 377 far 0 100 0 - 6.2-27.2 HG2 ARG 78 - QG2 VAL 377 far 0 85 0 - 6.6-32.4 HB2 ARG 108 - QG2 VAL 377 far 0 93 0 - 6.9-25.8 QE MET 83 - QG2 VAL 377 far 0 73 0 - 7.0-09.7 QB LEU 84 - QG2 VAL 377 far 0 99 0 - 7.9-16.1 HB2 LEU 45 - QG2 VAL 377 far 0 99 0 - 8.6-36.1 Violated in 2 structures by 0.13 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 1 out of 16 assignments used, quality = 0.97: QB GLU 76 + QG2 VAL 77 OK 97 100 98 99 2.4-5.0 2.5/1736=48, 4.0/1737=47, 3.4/1741=41, ~2779=38...(18) QG PRO 75 - QG2 VAL 77 poor 20 99 20 - 1.8-7.3 HB2 GLU 81 - QG2 VAL 77 far 8 81 10 - 3.8-12.1 QB GLN 82 - QG2 VAL 377 far 2 99 3 - 4.9-17.2 HB2 GLU 113 - QG2 VAL 77 far 2 73 3 - 4.4-28.8 QB GLN 82 - QG2 VAL 77 lone 2 99 30 6 1.7-8.6 6.9/1730=4, 246/2694=1 HB2 PRO 109 - QG2 VAL 77 far 0 100 0 - 5.5-28.8 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 5.9-9.5 QG PRO 75 - QG2 VAL 377 far 0 99 0 - 6.7-14.9 HG LEU 93 - QG2 VAL 377 far 0 100 0 - 6.8-28.9 HB VAL 104 - QG2 VAL 77 far 0 65 0 - 7.4-27.6 HB2 PRO 109 - QG2 VAL 377 far 0 100 0 - 8.3-27.7 HB VAL 104 - QG2 VAL 377 far 0 65 0 - 8.9-30.0 HB2 GLU 81 - QG2 VAL 377 far 0 81 0 - 9.2-29.3 HB2 GLU 113 - QG2 VAL 377 far 0 73 0 - 9.4-28.9 HG LEU 93 - QG2 VAL 77 far 0 100 0 - 9.4-20.1 Violated in 15 structures by 0.58 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 9 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG2 VAL 77 far 9 95 10 - 2.8-9.2 HG3 GLU 113 - QG2 VAL 77 far 0 89 0 - 4.6-28.1 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 5.2-11.9 HB2 MET 83 - QG2 VAL 377 far 0 95 0 - 6.9-31.5 HG3 GLU 81 - QG2 VAL 377 far 0 95 0 - 7.1-27.3 HG3 GLU 41 - QG2 VAL 377 far 0 95 0 - 7.4-32.0 HB VAL 77 - QG2 VAL 377 far 0 90 0 - 9.7-32.2 HG3 GLU 41 - QG2 VAL 77 far 0 95 0 - 9.9-21.4 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 0 out of 4 assignments used, quality = 0.00: HD3 ARG 108 + QG2 VAL 77 far 12 100 13 - 1.9-30.8 HD3 ARG 70 + QG2 VAL 77 far 2 76 3 - 5.3-12.2 HD3 ARG 108 + QG2 VAL 377 far 0 100 0 - 5.5-27.5 HA CYS 69 + QG2 VAL 77 far 0 71 0 - 7.4-14.4 Violated in 19 structures by 3.29 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 108 + QG2 VAL 77 far 7 100 8 - 2.6-31.8 HD2 ARG 108 + QG2 VAL 377 far 2 100 3 - 5.3-26.5 HB2 PHE 47 + QG2 VAL 77 far 0 100 0 - 9.4-17.3 Violated in 19 structures by 7.44 A. Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 1 out of 9 assignments used, quality = 0.81: HD2 PRO 75 + QG2 VAL 77 OK 81 99 83 99 4.0-8.9 310/1741=60, 304/1737=59, 2706/1739=56, 3.6/2694=43...(9) HB3 SER 79 - QG2 VAL 77 poor 19 97 20 - 2.1-7.7 HB3 SER 111 - QG2 VAL 77 far 9 95 10 - 4.6-30.3 HB3 SER 111 - QG2 VAL 377 far 2 95 3 - 6.3-29.4 HA GLN 71 - QG2 VAL 77 far 0 63 0 - 7.0-13.5 HA PRO 112 - QG2 VAL 377 far 0 65 0 - 7.3-30.4 HB3 SER 79 - QG2 VAL 377 far 0 97 0 - 7.8-29.4 HA PRO 112 - QG2 VAL 77 far 0 65 0 - 8.2-29.7 HD2 PRO 75 - QG2 VAL 377 far 0 99 0 - 9.1-30.5 Violated in 16 structures by 0.99 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.99: HA GLU 76 + QG2 VAL 77 OK 99 99 100 100 3.7-4.8 2.5/1731=80, 3.6/1737=74, 3.0/1741=64, 5.8=42...(15) HA LEU 86 - QG2 VAL 377 far 5 97 5 - 3.8-35.4 HA LEU 86 - QG2 VAL 77 far 5 97 5 - 4.7-14.3 HA2 GLY 39 - QG2 VAL 77 far 0 97 0 - 7.7-19.8 HA2 GLY 39 - QG2 VAL 377 far 0 97 0 - 9.1-30.0 Violated in 18 structures by 0.30 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 1.6-2.1 1016/2.1=52, 1028=51, 2763/2.1=47, 295/1738=41...(20) H ALA 117 - QG2 VAL 77 far 0 63 0 - 8.8-24.5 H GLY 94 - QG2 VAL 377 far 0 95 0 - 9.3-32.2 Violated in 1 structures by 0.01 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.45 A): 1 out of 7 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 1.9-3.5 4.0=63, 1024/2.1=57, 295/1737=57, 2764/2.1=54...(20) H LEU 84 - QG2 VAL 77 far 0 99 0 - 5.1-9.3 H ARG 108 - QG2 VAL 77 far 0 73 0 - 5.6-28.9 H LEU 84 - QG2 VAL 377 far 0 99 0 - 7.0-30.8 H ARG 78 - QG2 VAL 377 far 0 93 0 - 8.8-30.5 H GLY 106 - QG2 VAL 77 far 0 68 0 - 9.2-31.2 H ARG 108 - QG2 VAL 377 far 0 73 0 - 9.4-27.3 Violated in 1 structures by 0.04 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.66: H ARG 74 + QG2 VAL 77 OK 66 98 73 93 4.1-9.5 292/1741=50, 2706/1735=49, 1004=43, 5.6/2694=26...(7) Violated in 15 structures by 1.18 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 2.9-4.7 294/1737=76, 3.4/1731=65, 3.0/1736=61, 2770/2.1=59...(15) Violated in 3 structures by 0.06 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 2 100 3 - 3.1-19.9 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 99 1.9-3.2 3.2=90, 3.0/931=43, 1187/1189=29, 3317/2.1=26...(23) QG2 ILE 100 + QD2 LEU 96 OK 92 97 95 100 1.6-7.1 3465=81, 1609/2.1=63, 3.0/3472=41, 2.1/3464=29...(35) QD1 LEU 93 - QD2 LEU 96 poor 18 73 25 - 3.8-6.2 QD1 LEU 118 - QD2 LEU 96 far 10 81 13 - 4.0-9.8 QG2 ILE 100 - QD2 LEU 396 far 10 97 10 - 1.6-20.0 HB3 LEU 96 - QD2 LEU 396 far 5 98 5 - 2.0-46.3 QD2 LEU 118 - QD2 LEU 96 far 2 100 3 - 4.3-8.7 QD2 LEU 118 - QD2 LEU 396 far 0 100 0 - 4.6-15.3 QD1 LEU 118 - QD2 LEU 396 far 0 81 0 - 5.4-17.3 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 5.4-9.3 QD1 LEU 93 - QD2 LEU 396 far 0 73 0 - 6.4-18.9 QG1 VAL 77 - QD2 LEU 96 far 0 99 0 - 9.8-22.2 Violated in 1 structures by 0.01 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.92: QG1 VAL 119 + QD2 LEU 96 OK 92 100 93 100 1.6-5.2 3949=100, 3951/2.1=70, 2.1/1753=64, 3952/2.1=37...(17) QG1 VAL 119 - QD2 LEU 396 far 10 100 10 - 2.8-19.2 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 7.3-10.6 Violated in 4 structures by 0.40 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 2 out of 9 assignments used, quality = 0.99: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 + QD2 LEU 96 OK 62 98 73 87 3.5-6.2 244/252=41, 233/240=36, 158/167=19, 1599/1753=18...(10) HG LEU 96 - QD2 LEU 396 far 2 97 3 - 4.4-45.2 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 5.1-13.2 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 5.8-12.5 HB3 PRO 112 - QD2 LEU 396 far 0 73 0 - 7.4-41.0 HB3 PRO 109 - QD2 LEU 396 far 0 100 0 - 7.9-39.6 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 8.0-11.3 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 8.1-20.1 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 12 assignments used, quality = 0.99: HB3 PRO 58 + QD2 LEU 96 OK 83 93 93 96 2.7-5.2 2140/1753=52, 2139/3949=49, 2175/167=35, 232/240=32...(13) HG3 GLN 101 + QD2 LEU 96 OK 72 99 73 100 2.3-6.3 4092/2.1=65, ~3503=41, ~3324=41, 4090/3.2=41...(44) HB2 GLN 101 + QD2 LEU 96 OK 62 100 63 100 2.8-6.2 4062/2.1=62, 3.0/1752=48, ~3513=44, ~4065=44...(38) HB3 PRO 97 + QD2 LEU 96 OK 60 68 88 100 3.7-6.1 3.0/1751=69, 3.0/3327=64, 2.3/1748=64, 2.3/3410=46...(23) QB GLU 99 - QD2 LEU 96 far 14 92 15 - 4.5-7.8 HB2 GLN 101 - QD2 LEU 396 far 7 100 8 - 3.8-46.0 HG3 GLN 101 - QD2 LEU 396 far 5 99 5 - 3.2-46.7 HB3 PRO 97 - QD2 LEU 396 far 3 68 5 - 3.2-49.2 QB GLU 99 - QD2 LEU 396 far 2 92 3 - 3.7-32.1 HB3 PRO 58 - QD2 LEU 396 far 0 93 0 - 6.7-42.9 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 8.3-16.3 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 9.1-15.4 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 1 out of 8 assignments used, quality = 0.85: HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 1.9-5.3 2.3/1751=86, 2.3/3327=80, 3411=64, 3408/931=60...(25) HG2 PRO 97 - QD2 LEU 396 far 6 85 8 - 1.3-46.9 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 6.4-11.2 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 6.9-12.1 HB2 PRO 126 - QD2 LEU 96 far 0 98 0 - 7.4-18.8 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 7.9-12.5 QB GLN 107 - QD2 LEU 396 far 0 100 0 - 8.2-22.8 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 9.4-14.5 Violated in 3 structures by 0.08 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.2-4.8 2.1/252=90, 2060=78, 229/240=64, 1713/3311=52...(13) HB2 ASP 120 - QD2 LEU 96 far 8 85 10 - 3.7-8.4 QB TYR 52 - QD2 LEU 396 far 2 100 3 - 5.4-29.4 HB2 ASP 120 - QD2 LEU 396 far 0 85 0 - 8.1-45.1 Violated in 3 structures by 0.09 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 1 out of 18 assignments used, quality = 0.93: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 1.3-3.6 3413=66, 1.8/3327=66, 3.8/931=51, 2.3/1748=50...(30) HA GLU 54 - QD2 LEU 96 far 11 65 18 - 4.6-6.9 HD2 PRO 97 - QD2 LEU 396 far 7 93 8 - 2.6-47.4 HA2 GLY 94 - QD2 LEU 96 far 5 90 5 - 4.7-7.0 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 5.3-9.6 HA GLU 54 - QD2 LEU 396 far 0 65 0 - 5.7-48.4 HA2 GLY 94 - QD2 LEU 396 far 0 90 0 - 5.7-42.4 HD3 PRO 58 - QD2 LEU 96 far 0 97 0 - 5.8-8.2 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 5.9-13.4 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.1-9.3 HA3 GLY 110 - QD2 LEU 96 far 0 92 0 - 6.4-14.5 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 6.7-14.2 HA VAL 104 - QD2 LEU 396 far 0 99 0 - 6.8-40.6 HD3 PRO 58 - QD2 LEU 396 far 0 97 0 - 7.0-45.7 HA GLU 113 - QD2 LEU 396 far 0 99 0 - 8.5-38.6 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 9.2-39.6 HD2 PRO 126 - QD2 LEU 96 far 0 87 0 - 9.2-17.2 HA ARG 66 - QD2 LEU 96 far 0 100 0 - 9.7-13.4 Violated in 1 structures by 0.01 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.97: HA GLN 101 + QD2 LEU 96 OK 97 99 98 100 2.0-6.2 3500/2.1=95, 3502=82, 3509/3.2=81, 2.9/1141=60...(34) HA GLN 101 - QD2 LEU 396 far 10 99 10 - 3.4-45.0 Violated in 1 structures by 0.06 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QG2 VAL 119 OK 95 100 95 100 1.8-4.9 3949/2.1=71, 2.1/1754=66, 240/238=44, 252/250=43...(21) QD2 LEU 96 - QG2 VAL 419 far 10 100 10 - 3.6-20.4 Violated in 2 structures by 0.41 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 96 + QG2 VAL 119 OK 90 95 95 100 1.5-4.5 2.1/1753=68, 3319/2.1=67, ~3949=40, ~1744=39...(18) QD1 LEU 96 - QG2 VAL 419 far 9 95 10 - 4.3-19.0 Violated in 13 structures by 0.65 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 12 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 75 100 78 97 1.7-11.6 2.3/2140=33, 2.3/2131=32, 2.3/2156=31, 2.3/2145=25...(23) HG2 PRO 97 - QG2 VAL 119 poor 18 87 35 58 2.6-6.8 243/250=20, 3411/1753=16, 3429/238=15, 2.3/1758=13...(7) HG2 PRO 58 - QG2 VAL 419 far 10 100 10 - 1.9-43.1 QG GLU 54 - QG2 VAL 119 far 2 100 3 - 4.0-9.2 HG2 PRO 97 - QG2 VAL 419 far 2 87 3 - 3.4-45.6 QG GLU 54 - QG2 VAL 419 far 0 100 0 - 5.2-31.3 HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 6.6-13.2 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 7.2-11.6 HB VAL 119 - QG2 VAL 419 far 0 100 0 - 7.4-44.4 HG3 GLU 114 - QG2 VAL 419 far 0 100 0 - 9.3-38.4 HB2 GLN 64 - QG2 VAL 119 far 0 89 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.79: QD ARG 123 + QG2 VAL 119 OK 79 85 95 98 1.8-8.3 4025=84, 4027/1761=42, 4028/2.1=36, 4040/238=30...(12) QD ARG 123 - QG2 VAL 419 far 0 85 0 - 8.0-29.7 Violated in 4 structures by 0.33 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.2-3.1 3.2=100 HA VAL 119 - QG2 VAL 419 far 0 89 0 - 7.7-44.0 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 16 assignments used, quality = 0.97: HD3 PRO 58 + QG2 VAL 119 OK 77 93 83 100 3.3-11.6 2156=71, 1.8/2145=55, 3.0/2140=53, 3.0/2131=52...(18) HD2 PRO 97 + QG2 VAL 119 OK 69 97 80 89 2.9-6.8 3413/1753=44, 5.3/1754=33, 3423/3974=32, 40/250=28...(10) HA GLU 54 + QG2 VAL 119 OK 55 100 75 73 3.8-11.1 2183/238=52, 2184/250=38, 7.7/3957=6, 2146/2145=5 HD3 PRO 58 - QG2 VAL 419 far 9 93 10 - 3.3-44.6 HA GLU 54 - QG2 VAL 419 far 2 100 3 - 5.0-46.0 HD2 PRO 97 - QG2 VAL 419 far 2 97 3 - 3.4-43.6 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 6.4-9.8 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 6.6-13.0 HD3 PRO 98 - QG2 VAL 419 far 0 99 0 - 7.2-46.6 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 7.2-15.3 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 7.6-11.7 HA3 GLY 110 - QG2 VAL 119 far 0 97 0 - 8.4-13.4 HD3 PRO 112 - QG2 VAL 419 far 0 76 0 - 8.4-36.6 HA ARG 48 - QG2 VAL 119 far 0 100 0 - 9.1-15.1 HA ARG 66 - QG2 VAL 119 far 0 60 0 - 9.6-14.1 HA3 GLY 110 - QG2 VAL 419 far 0 97 0 - 9.8-38.5 Violated in 6 structures by 0.46 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 1 out of 9 assignments used, quality = 0.90: HA ALA 116 + QG2 VAL 119 OK 90 93 98 99 1.8-4.6 3960/2.1=80, 3959/2.1=49, 624/806=49, 117/181=41...(15) HA ALA 115 - QG2 VAL 119 far 12 68 18 - 3.7-7.1 HA LEU 89 - QG2 VAL 119 far 4 71 5 - 4.7-10.9 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 6.4-10.6 HA ALA 115 - QG2 VAL 419 far 0 68 0 - 7.1-42.1 HA ALA 116 - QG2 VAL 419 far 0 93 0 - 7.4-42.5 HD2 PRO 98 - QG2 VAL 419 far 0 95 0 - 8.0-47.3 HA LEU 65 - QG2 VAL 119 far 0 99 0 - 9.3-12.9 HA LEU 89 - QG2 VAL 419 far 0 71 0 - 9.5-38.5 Violated in 15 structures by 0.28 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 2 out of 9 assignments used, quality = 0.93: HD2 PRO 58 + QG2 VAL 119 OK 82 99 83 100 1.9-10.4 1.8/2156=72, 2145=70, 3.0/2140=60, 3.0/2131=59...(16) HA LEU 96 + QG2 VAL 119 OK 64 85 83 91 3.7-7.5 3.8/1753=58, 3.8/1754=57, 3.7/3956=24, 3.8/1758=18...(8) HD2 PRO 58 - QG2 VAL 419 far 10 99 10 - 2.0-44.5 HA LEU 96 - QG2 VAL 419 far 2 85 3 - 4.3-41.9 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.1-8.7 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.3-9.5 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 6.6-41.0 HA GLU 85 - QG2 VAL 119 far 0 96 0 - 8.1-13.9 HA ALA 63 - QG2 VAL 119 far 0 90 0 - 9.6-15.1 Violated in 5 structures by 0.46 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.89: HA ASP 120 + QG2 VAL 119 OK 89 89 100 100 3.1-4.1 2.9/806=66, 4027/4025=55, 3.0/1488=46, 3.0/1491=44...(16) HA ASP 120 - QG2 VAL 419 far 2 89 3 - 4.3-43.7 HA GLU 125 - QG2 VAL 119 far 0 98 0 - 8.9-11.8 Violated in 1 structures by 0.02 A. Peak 1762 from c13no.peaks (-0.62, -0.65, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 73 + QD2 LEU 73 OK 91 91 - 100 Peak 1763 from c13no.peaks (4.31, 1.28, 22.46 ppm; 2.81 A): 2 out of 3 assignments used, quality = 0.95: 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 73 100 93 79 1.9-4.6 2.1/1768=41, 3.0/894=28, 2256/1776=13, 6.0/2233=10...(11) HA ARG 123 - QG2 THR 56 far 0 92 0 - 9.2-15.7 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 3 out of 8 assignments used, quality = 1.00: HA GLU 54 + QG2 THR 56 OK 100 100 100 100 4.1-5.2 2183/236=73, 2111/111=70, 813/818=61, 2185/827=59...(18) HD3 PRO 58 + QG2 THR 56 OK 77 81 98 98 3.7-5.6 4.8/827=61, 859/865=50, 2160/236=42, 2161/248=41...(8) HD2 PRO 97 + QG2 THR 56 OK 45 87 68 76 4.4-8.5 3423/236=45, 3426/248=39, 2085/2078=18, 711/1775=11 HD3 PRO 98 - QG2 THR 356 far 2 100 3 - 6.2-51.5 HD2 PRO 97 - QG2 THR 356 far 0 87 0 - 7.2-48.8 HA GLU 54 - QG2 THR 356 far 0 100 0 - 7.6-47.0 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 8.1-12.2 HA ARG 48 - QG2 THR 356 far 0 100 0 - 8.2-41.3 Violated in 0 structures by 0.00 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 7 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.9-3.4 2229=72, 1.8/2231=68, 3.0/2233=52, 2105/2.1=52...(22) HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 5.8-6.7 HB2 PRO 98 - QG2 THR 356 far 0 73 0 - 7.0-52.5 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 8.2-13.0 QG GLN 105 - QG2 THR 356 far 0 71 0 - 8.7-30.2 HG2 GLN 101 - QG2 THR 356 far 0 100 0 - 9.2-47.5 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 9.5-11.9 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 = 1.00: QG GLU 53 + QG2 THR 56 OK 100 100 100 100 1.8-3.1 2078=71, 2.5/2081=45, 2.5/2082=37, 814/818=36...(23) HB2 GLU 60 + QG2 THR 56 OK 76 76 100 100 1.8-4.0 1.8/2233=62, 2236=56, 3.0/1765=51, 3.0/2231=47...(23) HB3 GLN 64 - QG2 THR 56 far 2 99 3 - 4.8-6.9 QG GLU 90 - QG2 THR 356 far 0 98 0 - 5.1-25.2 QG GLU 53 - QG2 THR 356 far 0 100 0 - 7.8-32.9 QB GLU 67 - QG2 THR 56 far 0 65 0 - 7.9-9.9 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 8.7-12.9 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 9 assignments used, quality = 0.99: HB3 GLU 60 + QG2 THR 56 OK 96 98 98 100 1.9-4.5 2233=72, 1.8/2236=61, 3.0/1765=50, 3.0/2231=46...(23) HB2 GLU 53 + QG2 THR 56 OK 78 78 100 99 2.0-4.6 2.5/2078=51, 1.8/2081=51, 2102/2.1=41, 2582=39...(21) QB GLU 54 - QG2 THR 356 far 0 78 0 - 5.0-31.6 QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.4-6.3 QB ARG 123 - QG2 THR 56 far 0 78 0 - 6.9-13.7 QB ARG 123 - QG2 THR 356 far 0 78 0 - 7.5-27.5 HB3 PRO 98 - QG2 THR 356 far 0 99 0 - 8.2-51.8 HB2 GLU 53 - QG2 THR 356 far 0 78 0 - 9.2-50.8 HB2 ARG 103 - QG2 THR 56 far 0 100 0 - 9.5-16.9 Violated in 6 structures by 0.04 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 1 out of 10 assignments used, quality = 0.75: QB ALA 61 + QG2 THR 56 OK 75 76 100 99 1.7-3.9 1600=58, 2.9/894=49, 233/236=45, 244/248=41...(17) HB2 LEU 93 - QG2 THR 356 far 0 93 0 - 8.1-44.7 HB3 PRO 112 - QG2 THR 56 far 0 99 0 - 8.4-16.5 HB3 GLU 125 - QG2 THR 56 far 0 85 0 - 8.6-20.6 HG LEU 122 - QG2 THR 56 far 0 87 0 - 8.7-15.5 HB3 PRO 112 - QG2 THR 356 far 0 99 0 - 8.9-42.6 HB2 ARG 124 - QG2 THR 356 far 0 85 0 - 9.2-42.9 QB ALA 61 - QG2 THR 356 far 0 76 0 - 9.3-21.2 HB3 ARG 103 - QG2 THR 56 far 0 100 0 - 9.4-16.9 HG LEU 118 - QG2 THR 56 far 0 87 0 - 9.7-17.0 Violated in 2 structures by 0.02 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QG2 THR 56 OK 100 100 100 100 2.2-4.2 236=100, 47/2.1=94, 233/1768=83, 2.2/248=81...(24) QE TYR 52 - QG2 THR 356 far 0 100 0 - 8.2-29.8 Violated in 0 structures by 0.00 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 64 + QG2 THR 56 OK 99 99 100 100 2.8-4.0 928=93, 1.7/1772=93, 923/1765=61, 184/2.1=57...(13) HZ PHE 92 - QG2 THR 56 far 3 65 5 - 5.1-7.9 Violated in 0 structures by 0.00 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 3 assignments used, quality = 0.00: H ILE 100 + QG2 THR 56 far 0 90 0 - 7.6-13.6 QE PHE 47 + QG2 THR 56 far 0 76 0 - 8.0-10.5 QE PHE 47 + QG2 THR 356 far 0 76 0 - 8.5-23.5 Violated in 20 structures by 3.19 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.73: HE21 GLN 64 + QG2 THR 56 OK 73 76 100 96 3.2-4.4 1.7/1770=55, 919=41, 914/1765=35, ~184=29...(11) Violated in 12 structures by 0.26 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 8 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 2.3-3.0 4.0=78, 3.0/111=68, 2119/2.1=61, ~110=36...(16) H ALA 63 - QG2 THR 56 far 2 89 3 - 5.1-6.6 H HIS 51 - QG2 THR 56 far 0 83 0 - 5.5-7.3 H GLU 90 - QG2 THR 356 far 0 100 0 - 7.8-39.9 H ALA 117 - QG2 THR 56 far 0 92 0 - 8.6-16.2 H THR 56 - QG2 THR 356 far 0 60 0 - 8.7-48.5 H HIS 51 - QG2 THR 356 far 0 83 0 - 8.8-46.0 H ALA 117 - QG2 THR 356 far 0 92 0 - 9.7-39.5 Violated in 0 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.06 A): 3 out of 6 assignments used, quality = 0.99: H LEU 62 + QG2 THR 56 OK 90 90 100 100 4.2-5.8 3.6/1768=83, 173/894=76, 175/1776=57, 3.6/1763=44...(12) H GLN 64 + QG2 THR 56 OK 72 99 95 77 4.7-6.6 6.8/1772=38, 388/1770=37, 1670/1600=22, 2255/1763=20 HE1 HIS 51 + QG2 THR 56 OK 53 78 80 85 3.9-6.8 258/2078=51, 260/2081=45, 259/2582=34, 64/3897=14 H LEU 93 - QG2 THR 356 far 0 100 0 - 8.7-43.9 HE1 HIS 51 - QG2 THR 356 far 0 78 0 - 8.7-51.3 H LEU 93 - QG2 THR 56 far 0 100 0 - 9.0-10.9 Violated in 1 structures by 0.00 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 4 assignments used, quality = 1.00: H GLU 54 + QG2 THR 56 OK 100 100 100 100 4.6-5.6 4.4/2078=60, 4.7/2081=51, 4.7/812=42, 4.7/2082=42...(16) H GLU 53 + QG2 THR 56 OK 94 95 100 99 1.8-3.5 801/2078=61, 3.9/2081=60, 4.6/248=51, 3.9/2082=49...(13) H GLU 54 - QG2 THR 356 far 0 100 0 - 7.6-49.3 H GLU 53 - QG2 THR 356 far 0 95 0 - 8.4-48.6 Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.99: H GLU 60 + QG2 THR 56 OK 99 99 100 100 3.5-4.4 865=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 8 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, 1635/2937=10, 237/1783=9, 755/106=9...(21) HB3 ARG 44 - QD2 LEU 73 far 7 96 8 - 4.2-8.3 QD1 LEU 73 - QD2 LEU 373 far 5 99 5 - 3.0-11.4 HB3 ARG 44 - QD2 LEU 373 far 2 96 3 - 4.1-33.7 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 7.2-9.4 QD2 LEU 62 - QD2 LEU 373 far 0 100 0 - 9.7-08.9 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 7 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=67...(18) QD2 LEU 87 + QD2 LEU 73 OK 87 87 100 100 1.5-4.5 3134=87, 2.1/3133=57, 3110/2.1=56, 2.1/3132=40...(29) QD2 LEU 87 - QD2 LEU 373 far 7 87 8 - 2.6-12.2 ?HB3 LEU 73 - QD2 LEU 373 far 2 100 3 - 4.7-34.8 QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 6.0-9.4 QD2 LEU 68 - QD2 LEU 373 far 0 91 0 - 7.3-14.7 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 7.6-11.6 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 = 0.36: ?HB3 LEU 73 + QD2 LEU 73 OK 36 87 100 41 1.9-3.1 1076/1072=11, 998/1001=11, 853/2.1=8, 3169/3067=7...(7) ?HB3 LEU 73 - QD2 LEU 373 far 2 87 3 - 4.7-34.8 HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 7.1-11.6 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 9.1-13.9 HG3 GLN 91 - QD2 LEU 373 far 0 77 0 - 10.0-36.2 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 = 1.00: QE MET 83 + QD2 LEU 73 OK 100 100 100 100 1.5-4.5 2937=71, 1635/2.1=58, 1636/3067=39, 1912/2.1=36...(27) HB2 LEU 86 + QD2 LEU 73 OK 82 98 85 99 2.2-5.2 3.1/3068=57, 1.8/3065=47, 3.2/1101=38, 342/3066=36...(21) QB LEU 84 + QD2 LEU 73 OK 37 87 43 100 2.3-5.7 2.3/3067=60, 2938=48, ~2997=33, 3009/1101=28...(32) HG2 ARG 78 - QD2 LEU 73 far 5 99 5 - 2.2-11.0 HB2 LEU 86 - QD2 LEU 373 far 5 98 5 - 2.3-35.5 HG2 ARG 70 - QD2 LEU 73 far 2 62 3 - 4.2-8.3 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 5.2-7.5 QB ARG 48 - QD2 LEU 373 far 0 96 0 - 5.4-24.1 QB LEU 84 - QD2 LEU 373 far 0 87 0 - 5.4-15.6 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 5.5-12.3 HB3 GLU 41 - QD2 LEU 373 far 0 75 0 - 6.1-33.2 QE MET 83 - QD2 LEU 373 far 0 100 0 - 6.2-09.2 HB2 LEU 45 - QD2 LEU 373 far 0 87 0 - 6.9-36.2 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 7.2-10.6 HG2 ARG 78 - QD2 LEU 373 far 0 99 0 - 7.4-31.8 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 8.3-12.3 HB3 ARG 74 - QD2 LEU 373 far 0 70 0 - 9.2-33.0 Violated in 3 structures by 0.04 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 1.8-3.8 238=92, 3061/3068=47, 3.0/106=46, 3.0/1781=46...(35) HD2 ARG 70 - QD2 LEU 73 far 2 99 3 - 4.7-8.5 HA LEU 73 - QD2 LEU 373 far 0 100 0 - 5.5-33.1 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 9.1-12.6 QD ARG 46 - QD2 LEU 373 far 0 79 0 - 9.6-23.0 Violated in 6 structures by 0.12 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.92: HA MET 83 + QD2 LEU 73 OK 92 92 100 100 1.5-3.8 2973=91, 3062/3068=64, 2974/3.1=57, 1924/2.1=50...(27) HA MET 83 - QD2 LEU 373 far 5 92 5 - 4.0-32.5 HD3 PRO 40 - QD2 LEU 73 far 4 79 5 - 5.1-10.6 HD3 PRO 40 - QD2 LEU 373 far 0 79 0 - 8.0-28.8 Violated in 0 structures by 0.00 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 1 out of 6 assignments used, quality = 0.85: HA LEU 86 + QD2 LEU 73 OK 85 89 95 100 4.5-6.1 3.6/3068=93, 3.0/1101=86, 2.9/3065=80, 3.6/1102=74...(16) HA GLU 76 - QD2 LEU 73 far 9 93 10 - 5.4-10.1 HA LEU 86 - QD2 LEU 373 far 4 89 5 - 4.3-34.6 HA2 GLY 39 - QD2 LEU 73 far 2 99 3 - 6.4-11.7 HA GLU 67 - QD2 LEU 73 far 0 99 0 - 6.9-9.9 HA2 GLY 39 - QD2 LEU 373 far 0 99 0 - 9.4-29.8 Violated in 14 structures by 0.29 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 2 out of 6 assignments used, quality = 0.93: HD1 TRP 72 + QD2 LEU 73 OK 76 96 80 100 3.3-6.0 227=88, 225/3.1=59, 2.6/262=48, 316/106=44...(17) H LEU 86 + QD2 LEU 73 OK 70 72 98 100 3.4-4.7 1101=73, 3.2/3065=54, 4.5/3068=54, 3.0/1785=42...(20) H LEU 86 - QD2 LEU 373 far 4 72 5 - 4.1-32.9 HZ PHE 47 - QD2 LEU 73 far 2 92 3 - 4.7-8.4 HD1 TRP 72 - QD2 LEU 373 far 0 96 0 - 6.8-33.2 HZ PHE 47 - QD2 LEU 373 far 0 92 0 - 7.3-34.8 Violated in 3 structures by 0.04 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 3 out of 9 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.1-4.0 198=99, 2.5/207=74, 192/3134=65, 2.8/262=52...(25) H TRP 72 + QD2 LEU 73 OK 66 70 95 99 4.0-5.9 4.5/106=51, 1341=48, 291/1001=34, 5.9/227=32...(17) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 1.9-4.2 2.5/198=76, 2.4/218=70, 207=65, 204/3134=49...(22) QE PHE 47 - QD2 LEU 73 far 17 100 18 - 4.7-7.3 HZ2 TRP 72 - QD2 LEU 373 far 5 99 5 - 3.8-32.7 HH2 TRP 72 - QD2 LEU 373 far 3 64 5 - 1.8-34.7 QE PHE 47 - QD2 LEU 373 far 0 100 0 - 7.0-21.0 H GLU 67 - QD2 LEU 73 far 0 87 0 - 7.0-10.0 H TRP 72 - QD2 LEU 373 far 0 70 0 - 7.7-31.8 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 4 assignments used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 2.6-4.6 1102=100, 1106/3134=77, 1104/3133=74, 359/1101=72...(13) H LEU 87 - QD2 LEU 373 far 5 100 5 - 4.4-33.4 H ARG 46 - QD2 LEU 373 far 0 67 0 - 8.3-37.2 H ARG 46 - QD2 LEU 73 far 0 67 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.8-4.1 106=99, 1928/2.1=77, 3.0/1783=69, 1936/2.1=65...(27) H ARG 78 - QD2 LEU 73 far 3 59 5 - 4.5-9.3 H LEU 73 - QD2 LEU 373 far 0 99 0 - 6.0-32.9 H ARG 78 - QD2 LEU 373 far 0 59 0 - 8.6-29.9 Violated in 9 structures by 0.09 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 1 out of 4 assignments used, quality = 0.99: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 3.1-5.0 1001=100, 3.6/1783=87, 290/106=82, 999/3.1=78...(20) H ARG 74 - QD2 LEU 373 far 0 99 0 - 7.0-33.8 H ARG 48 - QD2 LEU 373 far 0 87 0 - 7.3-38.8 H ARG 48 - QD2 LEU 73 far 0 87 0 - 8.3-11.1 Violated in 1 structures by 0.01 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.98: HE1 TRP 72 + QD2 LEU 73 OK 98 98 100 100 1.7-5.3 262=99, 2.8/198=88, 2.6/227=87, 5.0/207=58...(24) HE1 TRP 72 - QD2 LEU 373 far 5 98 5 - 5.5-33.4 Violated in 1 structures by 0.01 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 7 assignments used, quality = 0.97: H ALA 42 + QB ALA 42 OK 93 100 100 94 2.0-2.2 700=87, 4.7/698=15, 701/5.6=11, ~700=10...(10) H ALA 43 + QB ALA 42 OK 61 78 100 78 2.3-3.0 3.6=43, 4.7/700=18, 2.9/32=17, 699/2.1=16...(9) H VAL 119 - QB ALA 102 far 0 43 0 - 6.3-11.1 HE21 GLN 71 - QB ALA 42 far 0 89 0 - 6.5-13.2 H ALA 43 - QB ALA 342 far 0 78 0 - 6.9-42.6 H ALA 42 - QB ALA 342 far 0 100 0 - 8.5-43.2 H VAL 119 - QB ALA 402 far 0 43 0 - 9.5-46.4 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 = 0.60: H GLN 101 + QB ALA 102 OK 60 61 100 99 3.7-4.9 457/2.9=66, 3438/3448=36, 231/242=35, 5.8=34...(18) H GLN 101 - QB ALA 402 far 0 61 0 - 6.3-48.8 H GLY 127 - QB ALA 102 far 0 52 0 - 6.6-17.0 H LEU 68 - QB ALA 42 far 0 100 0 - 8.5-12.8 H LEU 89 - QB ALA 402 far 0 67 0 - 8.8-39.4 H ALA 116 - QB ALA 102 far 0 67 0 - 9.5-14.1 H LEU 68 - QB ALA 342 far 0 100 0 - 9.8-39.5 Violated in 19 structures by 0.54 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 2 out of 11 assignments used, quality = 0.98: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.7-3.1 242=97, 4.6/1210=30, 3.0/3558=29, 495/1218=24...(21) H ILE 100 + QB ALA 102 OK 28 100 35 80 4.0-5.5 230/2.9=25, 3435/3448=19, ~3497=13, 244/4.8=11...(15) H ILE 100 - QB ALA 402 far 0 100 0 - 5.4-50.7 H ARG 103 - QB ALA 402 far 0 97 0 - 6.3-49.5 H TRP 72 - QB ALA 42 far 0 47 0 - 6.8-10.9 QE PHE 47 - QB ALA 42 far 0 67 0 - 7.3-10.7 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 7.8-11.8 HZ2 TRP 72 - QB ALA 342 far 0 67 0 - 8.4-36.0 QE PHE 47 - QB ALA 342 far 0 67 0 - 8.4-21.5 H TRP 72 - QB ALA 342 far 0 47 0 - 8.6-39.5 QE PHE 47 - QB ALA 402 far 0 100 0 - 9.8-22.1 Violated in 1 structures by 0.01 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 6 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.1 2.9=100 H LEU 45 - QB ALA 42 far 6 47 13 - 4.1-5.3 H ALA 102 - QB ALA 402 far 2 99 3 - 4.1-49.8 H GLY 106 - QB ALA 102 far 2 76 3 - 3.8-6.5 H LEU 45 - QB ALA 342 far 0 47 0 - 8.6-41.1 H GLY 106 - QB ALA 402 far 0 76 0 - 8.7-46.4 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 2 out of 10 assignments used, quality = 0.85: QG GLN 105 + QB ALA 102 OK 76 78 98 100 3.3-4.7 4097=76, ~1587=55, 1588/2.1=54, 1215/1218=48...(14) HG2 GLN 101 + QB ALA 102 OK 35 100 35 100 3.6-6.2 1.8/4091=53, 5.1/1210=45, 434/4.8=40, ~4104=37...(21) HB2 PRO 98 - QB ALA 102 poor 18 81 23 - 4.7-7.4 HG2 GLN 101 - QB ALA 402 far 5 100 5 - 5.5-48.1 HB2 PRO 98 - QB ALA 402 far 4 81 5 - 3.5-50.8 QG GLN 105 - QB ALA 402 far 2 78 3 - 5.6-30.5 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 8.5-14.9 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 8.6-14.0 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 9.2-47.0 HG2 GLU 114 - QB ALA 102 far 0 96 0 - 9.7-16.6 Violated in 9 structures by 0.04 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 2 out of 16 assignments used, quality = 0.93: QD ARG 46 + QB ALA 42 OK 83 99 100 84 1.8-5.4 694/3.6=42, 1580/2.1=35, ~1584=23, 1580/4.9=21...(6) QD ARG 103 + QB ALA 102 OK 58 66 90 97 2.5-6.1 3560/242=64, 445/5.1=44, 6.6=29, 729/6.0=29...(12) QD ARG 46 - QB ALA 342 far 2 99 3 - 4.4-28.8 QD ARG 103 - QB ALA 402 far 2 66 3 - 4.6-30.2 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 6.1-9.6 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 6.6-10.2 QD ARG 124 - QB ALA 402 far 0 38 0 - 6.8-35.0 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 6.9-13.2 HD2 ARG 108 - QB ALA 402 far 0 42 0 - 7.1-45.0 QD ARG 124 - QB ALA 102 far 0 38 0 - 7.4-14.4 HD3 PRO 97 - QB ALA 402 far 0 61 0 - 7.5-48.5 HB2 PHE 50 - QB ALA 42 far 0 96 0 - 8.7-12.2 HA LEU 73 - QB ALA 42 far 0 96 0 - 9.0-12.5 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 9.2-15.2 HA LEU 73 - QB ALA 342 far 0 96 0 - 9.8-37.9 HB2 PHE 47 - QB ALA 342 far 0 68 0 - 9.8-40.1 Violated in 1 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 8 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.0-3.9 3.9=100 ?HB3 LEU 73 - HD3 ARG 44 far 4 58 8 - 5.8-11.1 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 6.7-12.3 HB2 ARG 44 - HD3 ARG 344 far 0 63 0 - 7.6-64.8 HG3 ARG 70 - HD3 ARG 344 far 0 100 0 - 9.1-61.3 HB3 ARG 78 - HD3 ARG 44 far 0 100 0 - 9.3-18.5 HG3 ARG 70 - HD3 ARG 44 far 0 100 0 - 9.8-14.8 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 5 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 6 85 8 - 5.8-11.1 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 6.9-11.6 HG2 ARG 44 - HD3 ARG 344 far 0 95 0 - 9.1-65.2 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 7 assignments used, quality = 0.95: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.0-4.1 3.9=100 QD1 LEU 73 + HD3 ARG 44 OK 40 100 58 70 4.5-7.8 206/200=25, 261/1836=21, 195/186=21, 8.3/1832=17...(8) ?HB3 LEU 73 - HD3 ARG 44 far 3 39 8 - 5.8-11.1 QD1 LEU 73 - HD3 ARG 344 far 2 100 3 - 6.3-33.7 HB3 ARG 44 - HD3 ARG 344 far 0 92 0 - 7.2-64.7 QD2 LEU 62 - HD3 ARG 44 far 0 99 0 - 9.8-14.1 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 2 assignments used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 44 - HD3 ARG 344 far 0 100 0 - 8.3-63.8 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 6 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD3 ARG 44 far 5 100 5 - 2.9-13.6 QD ARG 74 - HD3 ARG 344 far 0 100 0 - 6.5-43.9 HD3 PRO 75 - HD3 ARG 344 far 0 92 0 - 7.1-61.6 HD3 PRO 75 - HD3 ARG 44 far 0 92 0 - 7.3-14.9 HD2 ARG 44 - HD3 ARG 344 far 0 97 0 - 9.5-66.7 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 7 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 2 92 3 - 5.6-11.4 HB3 ASP 37 - HD2 ARG 44 far 0 76 0 - 7.6-15.6 HG2 MET 83 - HD2 ARG 344 far 0 81 0 - 7.7-58.6 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 8.7-12.9 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 9.1-15.0 HD3 ARG 44 - HD2 ARG 344 far 0 99 0 - 9.5-66.7 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 5 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.0-3.9 3.9=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 6.7-12.6 HB2 ARG 44 - HD2 ARG 344 far 0 71 0 - 9.0-65.7 Violated in 0 structures by 0.00 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 2 out of 7 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 OK 22 87 53 47 4.2-8.1 261/256=15, 1151/3.0=15, 1821/2.9=14, 1801/3.9=11 QD1 LEU 73 - HB2 ARG 344 far 2 87 3 - 6.1-35.7 ?HB3 LEU 73 - HB2 ARG 44 far 1 42 3 - 6.0-10.6 QD2 LEU 62 - HB2 ARG 44 far 0 95 0 - 9.3-13.5 HB3 ARG 44 - HB2 ARG 344 far 0 100 0 - 9.8-66.2 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 6 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QB PRO 40 + HB2 ARG 44 OK 63 100 78 81 2.2-7.6 1812/1.8=24, 1827/2.9=23, 1830/2.9=22, 703/4.0=18...(9) HB3 TRP 72 + HB2 ARG 44 OK 39 68 70 83 3.6-7.3 2643/4.0=34, 5.2/256=33, 2633/5.8=31, 1812/1.8=20...(8) QB PRO 40 - HB2 ARG 344 far 5 100 5 - 2.7-45.7 HB3 TRP 72 - HB2 ARG 344 far 0 68 0 - 7.3-65.9 HA ARG 44 - HB2 ARG 344 far 0 100 0 - 9.9-66.9 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 7 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.0-3.9 3.9=100 QD ARG 74 - HB2 ARG 44 far 5 100 5 - 4.2-13.2 HD3 PRO 75 - HB2 ARG 44 far 0 93 0 - 7.7-13.5 QD ARG 74 - HB2 ARG 344 far 0 100 0 - 8.8-45.6 HD3 PRO 75 - HB2 ARG 344 far 0 93 0 - 9.0-64.0 HD2 ARG 44 - HB2 ARG 344 far 0 98 0 - 9.0-65.7 HD3 ARG 70 - HB2 ARG 44 far 0 63 0 - 9.1-14.1 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 = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 1.8-4.0 1.8/1810=88, 4.0/1846=54, 743/745=48, 662/663=37...(12) HB3 PHE 92 - HA ARG 44 far 0 83 0 - 9.7-13.4 HD3 ARG 66 - HA ARG 44 far 0 99 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.97: HB2 PHE 47 + HA ARG 44 OK 97 99 100 97 2.6-5.7 1.8/1809=71, 674/1846=49, 4.6/745=41, 7.1/663=25...(11) QD ARG 46 - HA ARG 44 poor 18 71 25 - 4.6-7.0 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 7.6-9.2 QD ARG 46 - HA ARG 344 far 0 71 0 - 8.8-52.2 Violated in 10 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 far 13 89 15 - 4.4-10.1 ?HB3 LEU 73 - HB3 ARG 44 far 2 63 3 - 5.7-10.3 HG3 ARG 78 - HB3 ARG 44 far 0 85 0 - 8.2-21.0 HB2 ARG 44 - HB3 ARG 344 far 0 100 0 - 9.8-66.2 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 6 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 63 100 75 84 1.9-8.1 1567/226=27, 1807/1.8=24, 1827/2.9=22, 1830/2.9=21...(10) HB3 TRP 72 + HB3 ARG 44 OK 52 68 83 92 3.2-8.9 2643/4.0=32, 3.8/226=32, 2633/5.8=30, 5.2/261=20...(13) QB PRO 40 - HB3 ARG 344 far 5 100 5 - 3.3-44.4 HB3 TRP 72 - HB3 ARG 344 far 0 68 0 - 7.5-64.4 HA ARG 44 - HB3 ARG 344 far 0 100 0 - 8.6-65.9 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 9 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.0-4.1 3.9=100 HB2 CYS 69 + HB3 ARG 44 OK 28 92 65 46 2.8-8.6 1149/3.0=17, 1826/2.9=10, 186/195=9, 200/206=8...(7) HB3 ASP 37 - HB3 ARG 44 far 2 76 3 - 6.6-15.6 HD3 ARG 44 - HB3 ARG 344 far 0 99 0 - 7.2-64.7 HB2 CYS 69 - HB3 ARG 344 far 0 92 0 - 8.3-62.2 HG2 MET 83 - HB3 ARG 44 far 0 81 0 - 8.3-13.9 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 8.5-12.2 HB3 ASP 37 - HB3 ARG 344 far 0 76 0 - 8.8-58.3 HG2 MET 83 - HB3 ARG 344 far 0 81 0 - 8.9-59.3 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 44 - HB3 ARG 344 far 0 100 0 - 7.0-63.8 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 4 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 7.8-11.6 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 2 assignments used, quality = 0.99: HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 44 - HD2 ARG 344 far 0 99 0 - 8.9-65.2 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 10 assignments used, quality = 0.69: HB2 LEU 45 + HD2 ARG 44 OK 69 97 100 71 3.1-5.3 6.6/1150=20, 6.7/705=20, 685/6.2=19, 8.6/1837=11...(10) HB2 LEU 86 - HD2 ARG 344 far 2 85 3 - 3.4-58.1 HB2 LEU 86 - HD2 ARG 44 far 2 85 3 - 4.7-12.2 QE MET 83 - HD2 ARG 44 far 0 63 0 - 5.8-12.8 QE MET 83 - HD2 ARG 344 far 0 63 0 - 6.8-31.8 QB LEU 84 - HD2 ARG 44 far 0 97 0 - 8.9-12.7 HG2 ARG 78 - HD2 ARG 44 far 0 76 0 - 9.4-19.8 QB LEU 84 - HD2 ARG 344 far 0 97 0 - 9.8-40.5 Violated in 19 structures by 0.62 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 4 assignments used, quality = 0.00: QG PRO 75 + HD2 ARG 44 far 0 97 0 - 8.5-14.8 QB GLN 82 + HD2 ARG 344 far 0 78 0 - 9.3-37.3 QB ARG 70 + HD2 ARG 44 far 0 100 0 - 9.5-12.8 QG PRO 75 + HD2 ARG 344 far 0 97 0 - 9.7-42.4 Violated in 20 structures by 5.79 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 0 90 0 - 7.1-12.2 HG3 GLU 85 + HD3 ARG 44 far 0 76 0 - 7.9-14.3 HG3 GLU 85 + HD3 ARG 344 far 0 76 0 - 8.4-54.9 HB2 MET 83 + HD3 ARG 344 far 0 90 0 - 8.9-58.9 HB2 LEU 89 + HD3 ARG 44 far 0 57 0 - 9.9-15.9 Violated in 20 structures by 3.79 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 2 out of 7 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 35 73 70 68 4.3-8.7 195/199=30, 261/263=24, 1151/3.9=15, 1806/2.9=15...(6) QD1 LEU 73 - HG3 ARG 344 far 6 73 8 - 5.7-33.9 ?HB3 LEU 73 - HG3 ARG 44 far 1 43 3 - 6.8-11.1 HB3 ARG 44 - HG3 ARG 344 far 0 97 0 - 7.0-63.8 QD2 LEU 62 - HG3 ARG 44 far 0 85 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 6.6-11.3 HG2 ARG 44 - HG3 ARG 344 far 0 99 0 - 8.4-63.8 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 7 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LEU 68 - HG3 ARG 44 far 9 89 10 - 6.2-11.2 HB2 ARG 44 - HG3 ARG 344 far 0 100 0 - 7.9-64.8 HG3 ARG 78 - HG3 ARG 44 far 0 85 0 - 8.9-22.9 HB3 LYS 80 - HG3 ARG 44 far 0 100 0 - 10.0-18.0 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 11 assignments used, quality = 0.90: QB ALA 43 + HG3 ARG 44 OK 84 85 100 99 2.7-6.1 3.5/707=69, 6.2=61, 5.8/692=44, 1825/2.9=42...(11) HG LEU 45 + HG3 ARG 44 OK 36 71 58 89 3.9-8.0 5.2/692=49, ~1818=48, 8.1/707=25, 8.8=21...(9) QG ARG 48 - HG3 ARG 44 poor 15 63 88 28 2.9-6.7 1825/2.9=12, 748/6.9=8, 1988/199=4, 686/692=3...(6) QB ALA 43 - HG3 ARG 344 far 4 85 5 - 5.4-36.4 QG ARG 74 - HG3 ARG 44 far 2 100 3 - 5.9-13.2 QG ARG 74 - HG3 ARG 344 far 2 100 3 - 6.4-44.8 QB ALA 95 - HG3 ARG 44 far 0 78 0 - 9.1-13.2 QG ARG 66 - HG3 ARG 44 far 0 100 0 - 9.8-14.7 QG ARG 48 - HG3 ARG 344 far 0 63 0 - 9.9-46.6 Violated in 9 structures by 0.11 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 3 out of 10 assignments used, quality = 0.99: QB ALA 43 + HB3 ARG 44 OK 99 99 100 100 3.6-5.0 716/4.0=78, 5.8=65, 1824/2.9=36, 1651/226=32...(17) HG LEU 45 + HB3 ARG 44 OK 29 95 35 89 4.4-7.8 1949/4.6=61, 8.1=24, 8.1/708=24, 748/6.1=20...(9) QG ARG 48 + HB3 ARG 44 OK 27 90 68 45 2.8-7.9 748/6.1=17, 1824/2.9=7, 7.4/3237=7, 47/6.9=6...(10) QG ARG 74 - HB3 ARG 44 far 5 90 5 - 5.7-12.9 QB ALA 43 - HB3 ARG 344 far 2 99 3 - 4.0-37.5 ?HB3 LEU 73 - HB3 ARG 44 far 2 48 5 - 5.7-10.3 QG ARG 74 - HB3 ARG 344 far 0 90 0 - 7.5-44.9 QG ARG 66 - HB3 ARG 44 far 0 97 0 - 8.6-13.0 QB ALA 95 - HB3 ARG 44 far 0 97 0 - 8.7-13.2 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 9 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 CYS 69 - HG3 ARG 44 poor 15 92 35 47 3.3-9.9 186/199=19, 1149/3.9=14, 1813/2.9=14, 253/263=11 HB3 ASP 37 - HG3 ARG 44 far 0 76 0 - 7.0-15.7 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 8.2-12.4 HB2 CYS 69 - HG3 ARG 344 far 0 92 0 - 8.3-61.1 HD3 ARG 44 - HG3 ARG 344 far 0 99 0 - 8.3-63.8 HG2 MET 83 - HG3 ARG 344 far 0 81 0 - 8.7-58.2 HG2 MET 83 - HG3 ARG 44 far 0 81 0 - 9.0-13.2 HB3 ASP 37 - HG3 ARG 344 far 0 76 0 - 9.8-57.1 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 3 out of 6 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.5-4.1 3.9=100 QB PRO 40 + HG3 ARG 44 OK 62 100 83 75 2.7-8.8 1830/1.8=25, 1807/2.9=20, 1812/2.9=20, 703/707=15...(8) HB3 TRP 72 + HG3 ARG 44 OK 30 68 50 88 3.3-9.4 5.2/263=39, 6.5/199=34, 2643/4.8=28, 2633/6.2=27...(9) QB PRO 40 - HG3 ARG 344 far 5 100 5 - 2.7-43.2 HB3 TRP 72 - HG3 ARG 344 far 2 68 3 - 4.9-63.1 HA ARG 44 - HG3 ARG 344 far 0 100 0 - 8.8-64.7 Violated in 0 structures by 0.00 A. Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 1 out of 7 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QD ARG 74 - HG3 ARG 44 far 5 98 5 - 4.6-13.4 HD3 PRO 75 - HG3 ARG 44 far 0 99 0 - 6.8-14.5 HD3 PRO 75 - HG3 ARG 344 far 0 99 0 - 7.9-61.9 QD ARG 74 - HG3 ARG 344 far 0 98 0 - 8.3-44.3 HD2 ARG 44 - HG3 ARG 344 far 0 100 0 - 8.9-65.2 HD3 ARG 70 - HG3 ARG 44 far 0 78 0 - 9.6-15.0 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 2 assignments used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 44 - HG2 ARG 344 far 0 100 0 - 8.4-63.8 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 3 out of 5 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.3-4.0 3.9=100 QB PRO 40 + HG2 ARG 44 OK 53 100 75 70 3.8-7.7 1827/1.8=25, 1807/2.9=20, 1812/2.9=19, 703/4.8=14...(7) HB3 TRP 72 + HG2 ARG 44 OK 22 68 48 67 3.3-9.4 2643/4.8=27, 2633/6.2=26, 1812/2.9=16, 1807/2.9=12...(6) QB PRO 40 - HG2 ARG 344 far 5 100 5 - 4.1-44.3 HB3 TRP 72 - HG2 ARG 344 far 2 68 3 - 5.8-64.4 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 8 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 poor 20 98 20 - 3.9-10.9 HG2 MET 83 - HG2 ARG 44 far 0 92 0 - 7.8-14.1 HB3 ASP 37 - HG2 ARG 44 far 0 60 0 - 8.6-15.4 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 8.7-11.7 HD3 ARG 44 - HG2 ARG 344 far 0 100 0 - 9.1-65.2 HB2 CYS 69 - HG2 ARG 344 far 0 98 0 - 9.7-62.3 HG2 MET 83 - HG2 ARG 344 far 0 92 0 - 10.0-59.4 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 5 assignments used, quality = 0.60: HD1 TRP 72 + HD3 ARG 44 OK 60 68 88 100 3.1-7.4 2.6/1836=76, 648/2.9=72, 5.0/186=49, ~263=47...(11) HZ PHE 47 - HD3 ARG 44 poor 14 76 35 53 4.0-11.0 1842/5.4=21, 2.2/1833=20, ~1838=16, ~319=11 H LEU 86 - HD3 ARG 44 far 5 95 5 - 6.4-11.7 HD1 TRP 72 - HD3 ARG 344 far 3 68 5 - 2.0-63.2 H LEU 86 - HD3 ARG 344 far 0 95 0 - 7.8-55.8 Violated in 13 structures by 0.53 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 3 out of 6 assignments used, quality = 0.97: HZ2 TRP 72 + HD3 ARG 44 OK 78 87 90 100 2.1-7.2 185/1.8=81, 199/3.0=66, 2.5/200=63, 186=62...(13) HH2 TRP 72 + HD3 ARG 44 OK 76 92 83 100 1.9-8.2 184/1.8=83, 200=69, 2.5/186=65, ~185=62...(10) QE PHE 47 + HD3 ARG 44 OK 44 93 60 78 1.9-9.0 ~1837=48, 1838/1.8=18, 312=14, 319/3.0=13...(9) HH2 TRP 72 - HD3 ARG 344 far 7 92 8 - 2.7-61.7 HZ2 TRP 72 - HD3 ARG 344 far 2 87 3 - 2.4-62.0 QE PHE 47 - HD3 ARG 344 far 0 93 0 - 9.7-43.9 Violated in 2 structures by 0.11 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 2.4-5.1 715/3.9=81, 6.1=67, 2.9/1149=66, 705/1.8=59...(13) H ARG 44 - HD3 ARG 344 far 0 71 0 - 7.3-64.4 Violated in 0 structures by 0.00 A. Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 HE ARG 44 - HD3 ARG 344 far 0 100 0 - 8.5-64.4 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 2 assignments used, quality = 0.92: HE1 TRP 72 + HD3 ARG 44 OK 92 97 95 100 2.9-6.7 ~185=69, 2.8/186=68, 263/3.0=67, 2.6/1832=58...(15) HE1 TRP 72 - HD3 ARG 344 far 5 97 5 - 3.9-63.3 Violated in 3 structures by 0.09 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.60: QD PHE 47 + HD2 ARG 44 OK 60 99 83 73 3.1-7.9 8.6/1818=26, 2.2/1838=20, 303/3.0=17, 103/8.0=16...(7) Violated in 16 structures by 0.92 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 3 out of 5 assignments used, quality = 0.97: HZ2 TRP 72 + HD2 ARG 44 OK 76 87 88 100 3.7-8.0 185=72, 199/3.0=70, 2.5/184=70, 186/1.8=62...(11) HH2 TRP 72 + HD2 ARG 44 OK 73 92 80 100 3.6-9.0 2.5/185=74, 184=74, 200/1.8=66, ~186=51...(7) QE PHE 47 + HD2 ARG 44 OK 47 93 60 84 3.5-9.5 2.2/1837=68, 1833/1.8=19, 319/3.0=14, ~303=11...(6) HH2 TRP 72 - HD2 ARG 344 far 7 92 8 - 3.8-62.5 HZ2 TRP 72 - HD2 ARG 344 far 7 87 8 - 4.1-62.8 Violated in 2 structures by 0.14 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 HE ARG 44 - HD2 ARG 344 far 0 93 0 - 9.4-65.6 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 2.2-4.1 4.6=100 H LEU 93 - HB2 ARG 44 far 0 98 0 - 9.7-16.1 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 2 assignments used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.1-3.6 4.0=100 H ARG 44 - HB2 ARG 344 far 0 99 0 - 8.2-66.5 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 6 assignments used, quality = 0.81: HD1 TRP 72 + HA ARG 44 OK 65 87 75 100 3.1-9.7 54/2.9=75, 223/4.5=66, ~256=37, 648/6.5=36...(14) HZ PHE 47 + HA ARG 44 OK 46 92 58 88 3.6-7.8 5.8/1810=45, 5.8/1809=43, 2.2/1843=31, 8.2/1846=23...(6) HD1 TRP 72 - HA ARG 344 far 2 87 3 - 4.4-65.2 H LEU 86 - HA ARG 344 far 0 100 0 - 7.5-58.9 H LEU 86 - HA ARG 44 far 0 100 0 - 8.1-11.7 HZ PHE 47 - HA ARG 344 far 0 92 0 - 9.5-63.5 Violated in 5 structures by 0.16 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 3 out of 7 assignments used, quality = 0.99: QE PHE 47 + HA ARG 44 OK 93 97 98 98 1.8-6.2 4.4/1810=61, 4.4/1809=56, 6.5/1846=36, 2.2/1842=32...(13) HZ2 TRP 72 + HA ARG 44 OK 84 99 85 99 3.4-9.2 199/3.9=72, 185/5.4=55, 186/5.4=42, ~256=36...(11) H TRP 72 + HA ARG 44 OK 50 95 63 85 5.4-8.3 1652/4.5=70, 5.9/1842=24, 283/3.0=19, 7.5/251=8...(7) HZ2 TRP 72 - HA ARG 344 far 7 99 8 - 6.1-64.0 H GLU 67 - HA ARG 44 far 0 60 0 - 7.6-10.9 QE PHE 47 - HA ARG 344 far 0 97 0 - 8.9-46.7 H TRP 72 - HA ARG 344 far 0 95 0 - 9.6-63.9 Violated in 0 structures by 0.00 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.9 2.9=100 H ARG 44 - HA ARG 344 far 0 89 0 - 8.2-66.1 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 3.1-4.2 676=76, 397/663=73, 674/1810=71, 4.0/1809=63...(14) Violated in 0 structures by 0.00 A. Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 3.6-4.8 663=99, 126/3.6=92, 127/2.9=87, 397/1846=64...(19) Violated in 0 structures by 0.00 A. Peak 1848 from c13no.peaks (8.11, 0.29, 29.57 ppm; 5.41 A): 1 out of 3 assignments used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 2.6-4.2 4.6=100 H LEU 45 - HB3 ARG 344 far 0 100 0 - 9.7-67.5 H LEU 93 - HB3 ARG 44 far 0 63 0 - 10.0-16.0 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 2 assignments used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-3.6 4.0=100 H ARG 44 - HB3 ARG 344 far 0 100 0 - 7.3-65.4 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HG2 ARG 44 OK 100 100 100 100 2.0-4.9 5.0=100 Violated in 0 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 92 + HA LEU 62 OK 100 100 100 100 1.9-5.0 147/147=75, 186/3.0=68, 107=55, 2.2/112=50...(16) HZ PHE 92 + HA LEU 62 OK 31 63 53 95 4.6-7.5 2.2/112=50, ~187=44, 3.8/107=37, 2308/147=31...(8) H PHE 50 - HA LEU 45 far 0 52 0 - 6.3-8.0 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 7.5-10.1 H LEU 96 - HA LEU 62 far 0 92 0 - 7.8-10.3 H PHE 50 - HA LEU 62 far 0 71 0 - 8.6-10.0 Violated in 2 structures by 0.01 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 6 assignments used, quality = 1.00: HZ2 TRP 72 + HA LEU 73 OK 96 99 98 100 4.1-6.9 198/1783=87, 3081/3061=75, 1935/4.3=34, 195/4.0=33...(12) H TRP 72 + HA LEU 73 OK 96 96 100 100 4.4-5.0 291/3.6=78, 315/3.0=74, 1341/1783=70, 6.3=64...(14) HZ2 TRP 72 - HA LEU 373 far 2 99 3 - 6.2-62.3 QE PHE 47 - HA LEU 373 far 2 97 3 - 6.9-43.4 QE PHE 47 - HA LEU 73 far 0 97 0 - 7.2-10.9 H GLU 67 - HA LEU 73 far 0 57 0 - 9.9-12.6 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 2 assignments used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-2.9 3.0=100 H LEU 73 - HA LEU 373 far 0 100 0 - 9.7-60.2 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 2.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.6-2.9 2.9=100 H GLU 114 - HA LEU 118 far 0 63 0 - 7.5-10.0 H LEU 118 - HA LEU 418 far 0 73 0 - 8.5-69.2 H GLU 114 - HA LEU 418 far 0 63 0 - 9.0-63.1 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 = 0.76: H GLY 121 + HA LEU 118 OK 76 78 100 97 2.7-3.7 619=77, 3907/3.0=27, 1320/4.6=26, 3909/3.0=26...(11) H VAL 104 - HA LEU 118 far 2 78 3 - 4.0-10.3 H VAL 104 - HA LEU 418 far 0 78 0 - 6.1-70.4 H ALA 115 - HA LEU 118 far 0 100 0 - 6.3-8.0 H ALA 115 - HA LEU 418 far 0 100 0 - 7.5-64.1 H GLY 121 - HA LEU 418 far 0 78 0 - 7.7-72.7 H GLY 128 - HA LEU 118 far 0 100 0 - 7.9-19.2 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 2 assignments used, quality = 0.99: HE22 GLN 91 + HA GLN 91 OK 99 100 100 99 1.8-5.4 1.7/1859=87, 5.7=85, 446/1860=52, 7.0/427=21 HE22 GLN 91 - HA GLN 391 far 2 100 3 - 6.9-71.9 Violated in 1 structures by 0.00 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.15 A): 1 out of 6 assignments used, quality = 0.78: HE21 GLN 91 + HA GLN 91 OK 78 81 100 97 1.8-5.0 1.7/1858=75, 5.7=73, 447/1860=20, 7.0/427=19...(7) HE22 GLN 105 - HA GLN 391 far 2 100 3 - 5.8-67.0 HE22 GLN 101 - HA GLN 391 far 2 83 3 - 6.3-71.7 HE21 GLN 91 - HA GLN 391 far 2 81 3 - 6.6-71.6 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 6.7-19.9 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 6.8-12.1 Violated in 1 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 1 out of 5 assignments used, quality = 0.99: H ALA 95 + HA GLN 91 OK 99 100 100 100 3.4-5.0 3.6/3220=79, 426/3.6=64, 431/1861=51, 3241/5.4=49...(11) H GLY 57 - HA GLN 391 far 2 100 3 - 4.1-70.7 H ALA 95 - HA GLN 391 far 2 100 3 - 5.6-70.7 HE21 GLN 101 - HA GLN 391 far 0 100 0 - 7.6-70.4 HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.6-12.5 Violated in 3 structures by 0.08 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 2 out of 5 assignments used, quality = 1.00: H GLY 94 + HA GLN 91 OK 99 100 100 99 3.1-3.9 3.0/3220=66, 435=49, 430/3.6=48, 431/1860=44...(14) H GLU 90 + HA GLN 91 OK 57 63 100 90 4.7-5.4 403/3.0=45, 6.3=30, ~1157=29, 406/3.6=27...(9) H GLY 94 - HA GLN 391 far 3 100 3 - 4.2-69.4 H GLU 90 - HA GLN 391 far 0 63 0 - 5.8-66.7 H ALA 61 - HA GLN 391 far 0 93 0 - 8.3-68.8 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 4 assignments used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.8-2.9 3.0=100 H GLY 128 - HA GLN 91 far 2 99 3 - 5.6-32.2 H GLN 91 - HA GLN 391 far 2 93 3 - 5.5-68.4 H ARG 70 - HA GLN 91 far 0 57 0 - 10.0-13.5 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 4.5-5.4 421/3.6=78, 439/1860=51, 5.9/3220=50, 438/1861=46...(13) H LEU 93 - HA GLN 391 far 2 92 3 - 6.4-66.7 H LEU 45 - HA GLN 91 far 0 99 0 - 8.3-11.7 H LEU 62 - HA GLN 91 far 0 100 0 - 9.7-11.5 H GLN 64 - HA GLN 91 far 0 97 0 - 9.7-12.1 Violated in 2 structures by 0.01 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 5 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 100 100 100 100 2.9-3.7 1188/3332=69, 1185/3330=60, 3.6/3274=58, 1189/3260=49...(18) QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.2-4.3 148/3332=63, 3284/389=51, ~444=43, 6.1=39...(19) HE22 GLN 59 - HA LEU 393 far 0 87 0 - 7.0-69.6 H LEU 96 - HA LEU 393 far 0 100 0 - 7.4-72.9 QD PHE 92 - HA LEU 393 far 0 93 0 - 9.5-52.8 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 7 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.2-4.8 431/3.6=89, 2.9/3274=82, 439/3.0=80, 1113/3332=59...(21) HE21 GLN 101 + HA LEU 93 OK 95 100 95 100 2.5-6.1 1199/2.9=72, 1201/3332=68, 1202/3260=48, 455=40...(11) HE21 GLN 101 - HA LEU 393 far 5 100 5 - 5.1-76.6 H LEU 122 - HA LEU 93 far 2 68 3 - 5.2-13.2 H ALA 95 - HA LEU 393 far 0 100 0 - 7.7-70.7 HE21 GLN 59 - HA LEU 393 far 0 100 0 - 8.3-67.9 H GLY 57 - HA LEU 393 far 0 100 0 - 8.5-75.4 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 6 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.1-3.5 3.6=100 H GLY 94 - HA LEU 393 far 2 96 3 - 6.1-70.1 H GLU 90 - HA LEU 93 far 0 90 0 - 6.8-8.2 H ALA 117 - HA LEU 93 far 0 100 0 - 7.2-11.2 H ALA 61 - HA LEU 93 far 0 68 0 - 8.5-11.7 H ALA 117 - HA LEU 393 far 0 100 0 - 9.1-65.5 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-2.8 3.0=100 H LEU 62 - HA LEU 93 far 0 96 0 - 8.5-10.6 H LEU 93 - HA LEU 393 far 0 100 0 - 8.7-70.7 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 + HB3 LEU 45 far 12 78 15 - 5.0-7.5 HA ALA 43 + HB3 LEU 345 far 0 78 0 - 9.9-72.4 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 2 assignments used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.4-4.2 4.6=90, 1872/1.8=83, 125/1870=63, 669/1939=58...(18) H LEU 87 - HB3 LEU 345 far 0 96 0 - 9.6-63.7 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 2.7-3.6 4.0=87, 685/1.8=70, 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 4 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.1-2.6 883=99, 885/1.8=73, 884/3.0=56, 176/899=48...(18) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.1-2.4 685=73, 1870/1.8=57, 688/3.1=41, 690/3.1=40...(20) H GLN 64 - HB2 LEU 62 far 17 100 18 - 4.6-5.6 H LEU 93 - HB2 LEU 62 far 0 98 0 - 7.2-9.5 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 2 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.6-3.8 667/1.8=81, 4.6=76, 125/4.0=55, 671/3.1=52...(17) H LEU 87 - HB2 LEU 345 far 0 96 0 - 9.3-62.1 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 8 assignments used, quality = 1.00: HA GLN 59 + HB3 LEU 62 OK 100 100 100 100 2.3-4.6 2198/1.8=58, 2196/3.1=58, 877/885=55, 2195/3.1=47...(14) HA PRO 112 + HB3 LEU 62 OK 60 76 80 99 1.7-23.8 3746/3.1=40, 3745/3.1=38, ~2266=34, ~3752=32...(20) HA PRO 112 - HB3 LEU 362 far 6 76 8 - 2.6-65.0 HA LEU 89 - HB3 LEU 62 far 2 81 3 - 5.4-8.9 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 7.2-21.5 HA ALA 115 - HB3 LEU 362 far 0 83 0 - 7.4-63.9 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 9.0-11.2 HA GLN 82 - HB3 LEU 62 far 0 100 0 - 9.8-15.7 Violated in 8 structures by 0.14 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 3 out of 14 assignments used, quality = 1.00: HA GLN 59 + HB2 LEU 62 OK 100 100 100 100 2.2-3.7 2198=72, 877/883=62, 2196/3.1=58, 1873/1.8=48...(14) HA ARG 46 + HB2 LEU 45 OK 70 73 98 99 4.7-5.5 3.0/1872=58, ~667=42, ~1869=37, 5.8=33...(15) HA PRO 112 + HB2 LEU 62 OK 45 76 60 99 3.0-22.3 3746/3.1=41, 3745/3.1=39, ~2266=35, ~3752=33...(18) HA PRO 112 - HB2 LEU 362 far 4 76 5 - 3.8-66.4 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 6.4-9.8 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 6.7-21.4 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 7.0-12.9 HA ALA 115 - HB2 LEU 362 far 0 83 0 - 7.4-65.3 QD PRO 38 - HB2 LEU 345 far 0 60 0 - 8.9-47.2 HA GLN 82 - HB2 LEU 345 far 0 100 0 - 9.1-57.0 HA GLN 91 - HB2 LEU 45 far 0 94 0 - 9.3-12.9 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 9.8-11.7 QA GLY 127 - HB2 LEU 62 far 0 97 0 - 9.9-25.1 QA GLY 121 - HB2 LEU 62 far 0 83 0 - 10.0-16.3 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 43 + HB2 LEU 45 poor 20 78 25 - 4.6-6.6 HA ALA 43 + HB2 LEU 345 far 0 78 0 - 8.3-71.6 HA GLU 90 + HB2 LEU 362 far 0 95 0 - 9.3-64.6 Violated in 20 structures by 1.67 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 2 out of 3 assignments used, quality = 0.97: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.4-3.6 3.8=100 H GLN 64 + HB3 LEU 62 OK 43 100 48 90 4.8-5.7 180/901=59, 911/5.8=28, 2294/3.0=26, 7.8=12...(11) H LEU 93 - HB3 LEU 62 far 0 100 0 - 5.8-8.9 Violated in 0 structures by 0.00 A. Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.10 A): 1 out of 6 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.4-3.8 899=96, 901/1.8=86, 176/883=72, 905/3.1=52...(11) H ALA 117 - HB2 LEU 62 far 0 78 0 - 6.1-19.8 H ALA 117 - HB2 LEU 362 far 0 78 0 - 6.3-63.0 H HIS 51 - HB2 LEU 62 far 0 95 0 - 9.6-12.2 H THR 56 - HB2 LEU 62 far 0 78 0 - 9.7-11.3 H GLU 90 - HB2 LEU 62 far 0 98 0 - 9.7-11.2 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 2 assignments used, quality = 0.94: HA VAL 119 + HB3 LEU 122 OK 94 99 95 100 4.2-5.3 4006/3.1=83, 1882/1.8=83, 616/1327=75, 4002/3.0=73...(12) HA VAL 119 - HB3 LEU 422 far 2 99 3 - 4.4-75.2 Violated in 9 structures by 0.15 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 2.1-4.4 4.6=91, 593/1327=82, 1884/1.8=77, 3989/3.0=59...(20) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.1-9.4 H ARG 123 - HB3 LEU 422 far 0 92 0 - 7.4-79.3 H LEU 118 - HB3 LEU 422 far 0 93 0 - 8.0-72.8 H GLU 114 - HB3 LEU 122 far 0 97 0 - 9.8-15.6 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 2 assignments used, quality = 0.99: HA VAL 119 + HB2 LEU 122 OK 99 99 100 100 2.7-4.6 4006/3.1=79, 1879/1.8=73, 4002/3.0=69, 616/1326=68...(10) HA VAL 119 - HB2 LEU 422 far 2 99 3 - 4.3-74.1 Violated in 1 structures by 0.01 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 2.1-4.5 4.6=91, 593/1326=78, 1881/1.8=77, 3985/3.0=59...(21) H LEU 118 - HB2 LEU 122 far 6 83 8 - 5.8-7.8 H ARG 123 - HB2 LEU 422 far 2 98 3 - 6.0-78.6 H LEU 118 - HB2 LEU 422 far 0 83 0 - 7.6-72.0 H GLU 114 - HB2 LEU 122 far 0 90 0 - 9.4-14.0 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 7 assignments used, quality = 0.99: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.2-5.2 1319=87, 617/3986=83, 621/1882=60, ~3608=54...(14) H VAL 104 + HB2 LEU 122 OK 25 98 70 36 4.3-9.5 4.3/568=23, 726/3.1=7, 4.3/448=7, 5.6/4037=3 H VAL 104 - HB2 LEU 422 far 2 98 3 - 3.0-74.2 H GLY 128 - HB2 LEU 122 far 2 89 3 - 5.7-15.1 H ALA 115 - HB2 LEU 122 far 0 97 0 - 7.1-12.1 H GLY 121 - HB2 LEU 422 far 0 98 0 - 8.4-75.5 H ALA 115 - HB2 LEU 422 far 0 97 0 - 9.6-67.3 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 10 assignments used, quality = 0.96: HA LEU 86 + HB3 LEU 89 OK 96 100 98 99 3.6-5.3 1888/1.8=71, 3088/1131=57, 408/1146=52, 3046=45...(9) HA GLU 76 -?HB3 LEU 73 far 4 50 8 - 5.7-9.6 HA LEU 86 -?HB3 LEU 373 far 1 51 3 - 4.4-61.8 HA3 GLY 57 - HB3 LEU 389 far 0 83 0 - 6.6-69.2 HA GLU 76 - HB3 LEU 89 far 0 100 0 - 9.1-19.5 HA GLU 76 - HB3 LEU 389 far 0 100 0 - 9.3-59.2 HA PRO 98 - HB3 LEU 389 far 0 65 0 - 9.7-71.6 Violated in 15 structures by 0.34 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.58: HA LEU 86 + HB2 LEU 89 OK 58 97 63 95 3.4-6.4 1886/1.8=70, 3088/4.0=52, 408/1144=47, ~1096=18 HA GLU 76 - HB2 LEU 89 far 0 99 0 - 7.7-19.9 HA3 GLY 57 - HB2 LEU 389 far 0 99 0 - 8.1-69.4 Violated in 16 structures by 1.15 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.1-4.3 4.6=100 H GLY 94 - HB2 LEU 89 far 0 96 0 - 6.3-8.9 H VAL 77 - HB2 LEU 389 far 0 87 0 - 7.4-57.1 H ALA 117 - HB2 LEU 89 far 0 100 0 - 8.4-15.8 H VAL 77 - HB2 LEU 89 far 0 87 0 - 9.2-18.9 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 9 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 2.2-3.8 4.6=98, 1144/1.8=96, 1145/3.0=74, 412/1131=72...(14) H VAL 77 -?HB3 LEU 73 far 2 31 5 - 5.9-9.2 H GLY 94 - HB3 LEU 89 far 0 87 0 - 6.5-8.9 H VAL 77 - HB3 LEU 389 far 0 73 0 - 6.6-58.7 H ALA 117 - HB3 LEU 89 far 0 100 0 - 8.9-14.2 H VAL 77 - HB3 LEU 89 far 0 73 0 - 9.4-18.1 H GLY 94 - HB3 LEU 389 far 0 87 0 - 9.8-66.9 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=88, 106/753=83...(20) QD2 LEU 73 -?HB3 LEU 373 far 5 100 5 - 4.7-34.8 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 5 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...(19) QD1 LEU 73 -?HB3 LEU 373 far 2 99 3 - 5.2-33.9 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 5 assignments used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.2-3.0 2.1/1895=92, 2.1/1894=89, 3.0/1900=87, 1936/753=74...(10) 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 14 assignments used, quality = 0.99: QE MET 83 +?HB3 LEU 73 OK 95 100 95 100 1.8-6.3 2937/1894=87, 1635/1895=77, 1648/1075=70, 1912/1896=64...(13) QB LEU 84 +?HB3 LEU 73 OK 57 95 60 100 3.4-7.0 2938/1894=78, 3014/1075=58, 2939/1895=53, 2.3/1933=49...(11) HB3 ARG 74 +?HB3 LEU 73 OK 48 60 80 99 4.4-6.4 4.0/999=58, 5.9/2649=50, 7.0/1895=48, 7.0/1894=48...(8) HG2 ARG 70 +?HB3 LEU 73 OK 45 73 63 98 2.5-9.2 3.8/1904=71, 3659/999=52, 285/278=27, 2574/1933=27...(12) HB2 LEU 86 -?HB3 LEU 73 poor 15 100 23 65 5.2-9.1 1782/1894=34, 6.6/1933=27, 1912/1896=20, 1921/1895=10 QD LYS 80 -?HB3 LEU 73 far 7 65 10 - 4.6-10.6 HB2 LEU 86 -?HB3 LEU 373 far 5 100 5 - 2.3-62.8 Violated in 1 structures by 0.04 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 2 out of 6 assignments used, quality = 0.99: HG3 MET 83 +?HB3 LEU 73 OK 98 98 100 100 1.8-4.4 2956/1894=83, 2981/1075=73, 1.8/2961=72, 2955/1895=57...(11) QB GLN 71 +?HB3 LEU 73 OK 26 87 30 100 6.0-8.4 6.3/753=68, 5.2/1904=66, 7.4/1895=51, 7.4/1894=50...(13) Violated in 0 structures by 0.00 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 2 out of 3 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.3-3.0 3.0/753=95, 3.0/1900=94, 1783/1894=86, 4.0/1895=81...(14) HD2 ARG 70 +?HB3 LEU 73 OK 26 100 28 93 2.5-9.9 2578/1904=53, 2606/999=41, 2570/1933=26, 1922/1895=25...(10) 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 6 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=72...(16) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 7.5-10.9 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 83 97 100 86 1.8-1.8 754/3.8=30, 236/3.0=26, 1003/4.6=24, 1918/3.1=22...(15) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.5-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 64 69 100 93 2.2-3.0 2.1/1920=44, 2.1/243=39, 1910=39, 4.3/235=30...(9) HG LEU 73 - HB2 LEU 373 far 0 81 0 - 7.7-59.4 QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 8 out of 30 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 1.8-5.0 2937/3.1=78, 1635/3.1=72, 1912/3.0=55, 2648/3.0=37...(24) QE MET 83 +?HB3 LEU 73 OK 79 90 95 92 1.8-6.3 2937/243=39, 1635/1920=36, 3.3/1903=33, 1648/1076=28...(9) QB LEU 84 + HB2 LEU 73 OK 57 95 60 100 3.7-7.7 2938/3.1=69, ~3067=48, ~2997=47, 2939/3.1=43...(20) HB3 ARG 74 + HB2 LEU 73 OK 41 60 83 84 4.3-6.4 4.0/998=31, 2648/3.0=27, 7.5=24, 7.5/1900=24...(9) HG2 ARG 70 + HB2 LEU 73 OK 38 73 53 100 3.7-8.3 3646/1.8=96, 3659/4.6=48, 3.8/1905=27, ~2572=22...(15) QB LEU 84 +?HB3 LEU 73 OK 36 83 60 72 3.4-7.0 2938/243=36, 2939/1920=25, 3014/1076=23, 6.6/1903=20 HB3 ARG 74 +?HB3 LEU 73 OK 35 50 80 88 4.4-6.4 4.0/998=39, 4.5/2679=33, 5.9/235=28, 7.0/1920=22...(7) HG2 ARG 70 +?HB3 LEU 73 OK 26 62 63 67 2.5-9.2 3659/998=35, 3.8/1905=30, 2585/2679=12, 2.5/2582=9 HG2 ARG 78 -?HB3 LEU 73 poor 18 92 20 - 4.2-12.1 HB2 LEU 86 - HB2 LEU 73 far 15 100 15 - 4.9-9.0 QD LYS 80 - HB2 LEU 73 far 7 65 10 - 4.6-10.1 HB2 LEU 86 -?HB3 LEU 73 poor 6 91 23 27 5.2-9.1 1782/243=15, 1912/1910=9, 1921/1920=5 HB2 LEU 86 - HB2 LEU 373 far 5 100 5 - 3.6-63.1 HB2 LEU 86 -?HB3 LEU 373 far 5 91 5 - 2.3-62.8 QD LYS 80 -?HB3 LEU 73 far 4 55 8 - 4.6-10.6 HG2 ARG 78 - HB2 LEU 73 lone 1 100 20 7 3.8-12.4 ~2801=6 HB3 GLU 41 - HB2 LEU 373 far 0 65 0 - 8.4-61.6 QB ARG 48 - HB2 LEU 373 far 0 93 0 - 8.8-49.3 QB LEU 84 - HB2 LEU 373 far 0 95 0 - 8.9-39.1 QE MET 83 - HB2 LEU 373 far 0 100 0 - 9.3-31.4 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 9.6-15.0 HG2 ARG 78 - HB2 LEU 373 far 0 100 0 - 9.8-58.7 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 2 out of 23 assignments used, quality = 0.97: HG3 MET 83 + HB2 LEU 73 OK 93 93 100 100 1.7-4.6 2956/3.1=62, ~2961=45, ~2949=42, 2955/3.1=39...(31) HG3 MET 83 +?HB3 LEU 73 OK 62 82 100 76 1.8-4.4 2956/243=34, 2981/1076=27, 2955/1920=25, 3.3/1902=17...(6) QB GLN 71 -?HB3 LEU 73 far 7 90 8 - 6.0-8.4 HG3 PRO 40 - HB2 LEU 73 far 2 71 3 - 5.6-10.6 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 6.4-8.7 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 6.6-9.4 QG GLU 90 - HB2 LEU 373 far 0 100 0 - 7.7-45.3 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 7.7-12.4 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 8.0-13.6 HG3 PRO 40 - HB2 LEU 373 far 0 71 0 - 8.4-55.6 QB GLU 85 - HB2 LEU 373 far 0 95 0 - 8.5-40.1 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 9.0-13.1 QB GLU 114 - HB2 LEU 73 far 0 78 0 - 9.7-24.7 HG3 MET 83 - HB2 LEU 373 far 0 93 0 - 9.7-58.5 Violated in 0 structures by 0.00 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.92: HA ARG 70 +?HB3 LEU 73 OK 92 95 98 100 1.7-5.3 319/753=85, 2610/999=68, 1905/1900=50, 2996/1933=50...(16) Violated in 0 structures by 0.00 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.98: HA ARG 70 + HB2 LEU 73 OK 94 95 100 100 1.9-5.6 1904/1.8=80, 2610/4.6=67, 319/3.8=58, 2688/7.5=34...(18) HA ARG 70 +?HB3 LEU 73 OK 70 83 98 87 1.7-5.3 2610/998=43, 2688/2679=41, 319/752=39, 214/235=16...(9) Violated in 0 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.3-3.8 753=100, 3.8/1900=87, 1928/1895=86, 106/1894=83...(15) H ARG 78 -?HB3 LEU 73 far 5 63 8 - 5.0-10.0 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 5 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.3-3.8 3.8=100 H LEU 73 +?HB3 LEU 73 OK 87 89 100 98 2.3-3.8 752=46, 3.0/235=41, 1928/1920=41, 290/998=37...(11) H ARG 78 -?HB3 LEU 73 far 4 52 8 - 5.0-10.0 H ARG 78 - HB2 LEU 73 far 3 63 5 - 3.7-10.6 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 5 100 5 - 4.0-34.0 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 5 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.5-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 87 92 100 95 2.2-3.0 1920/2.1=46, 243/2.1=43, 752/1936=38, 235/4.3=34...(9) HB2 LEU 73 - HG LEU 373 far 0 100 0 - 7.7-59.4 HG3 GLN 91 - HG LEU 73 far 0 83 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.0/1896=78, 3.1/1895=77, 3.1/1894=75...(16) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.08 A): 2 out of 15 assignments used, quality = 0.74: QE MET 83 + HG LEU 73 OK 67 100 68 100 1.8-6.4 2937/2.1=79, 1635/2.1=74, ~2956=29, 1636/3.0=27...(17) HB2 LEU 86 + HG LEU 73 OK 21 96 23 97 4.5-8.5 ~3065=49, ~3068=42, ~3066=34, ~1101=33...(13) QB LEU 84 - HG LEU 73 poor 16 81 20 - 3.9-7.2 HG LEU 86 - HG LEU 73 poor 12 60 20 - 4.2-8.5 HB2 LEU 86 - HG LEU 373 far 5 96 5 - 4.0-61.8 HG2 ARG 78 - HG LEU 73 far 2 99 3 - 5.0-14.7 HB3 ARG 74 - HG LEU 73 far 2 81 3 - 5.5-8.1 HG LEU 86 - HG LEU 373 far 2 60 3 - 3.8-59.6 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 7.0-12.6 HB3 GLU 41 - HG LEU 373 far 0 85 0 - 7.3-62.3 QB LEU 84 - HG LEU 373 far 0 81 0 - 7.6-37.9 QB ARG 48 - HG LEU 373 far 0 99 0 - 7.9-48.2 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.8-12.6 QE MET 83 - HG LEU 373 far 0 100 0 - 9.3-30.4 HB2 LEU 45 - HG LEU 73 far 0 81 0 - 9.7-12.7 Violated in 17 structures by 0.42 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 8 assignments used, quality = 0.00: HG2 PRO 40 + HG LEU 73 far 8 63 13 - 4.8-9.2 HB2 PRO 38 + HG LEU 73 far 2 63 3 - 6.5-18.4 HG2 PRO 40 + HG LEU 373 far 0 63 0 - 6.7-57.7 HB VAL 88 + HG LEU 73 far 0 63 0 - 6.8-11.2 HG2 GLU 41 + HG LEU 373 far 0 81 0 - 7.3-60.7 HG2 GLU 41 + HG LEU 73 far 0 81 0 - 7.7-13.3 HG3 GLU 76 + HG LEU 73 far 0 97 0 - 8.8-13.4 HB2 LEU 89 + HG LEU 73 far 0 60 0 - 9.2-13.3 Violated in 19 structures by 1.61 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 2.4-3.8 4.3=100 HD2 ARG 70 - HG LEU 73 far 7 100 8 - 4.9-8.7 HA LEU 73 - HG LEU 373 far 0 100 0 - 7.6-60.8 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 7 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 46 2.2-3.0 1777/2.1=19, 755/1936=8, 237/4.3=8, 1635/1912=7...(9) HB3 ARG 44 - HG LEU 73 far 2 93 3 - 4.5-8.3 QD1 LEU 73 - HG LEU 373 far 0 100 0 - 4.8-33.0 HB3 ARG 44 - HG LEU 373 far 0 93 0 - 6.3-62.9 QD2 LEU 62 - HG LEU 73 far 0 100 0 - 8.6-12.1 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 10 assignments used, quality = 0.99: QD1 LEU 87 + QD1 LEU 73 OK 90 93 100 96 1.4-3.0 3115=56, 2.1/3110=37, 3133/2.1=28, ~3134=19...(25) QD1 LEU 84 + QD1 LEU 73 OK 83 93 93 96 1.6-3.2 2997=69, 3067/2.1=34, 2.1/2993=28, 1636/1635=19...(22) ?HB3 LEU 73 + QD1 LEU 73 OK 61 96 100 63 1.9-3.2 1932/2.1=18, 1636/1635=14, 1901/3.1=12, 1003/1929=8...(15) QD1 LEU 87 - QD1 LEU 373 far 0 93 0 - 4.8-11.6 QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 5.7-9.9 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 6.2-9.5 QD1 LEU 84 - QD1 LEU 373 far 0 93 0 - 7.5-09.6 QD2 LEU 45 - QD1 LEU 373 far 0 73 0 - 7.8-16.8 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 8.1-10.9 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 7 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=59...(17) QD2 LEU 87 + QD1 LEU 73 OK 63 65 98 99 1.5-3.9 2.1/3115=57, 3110=53, 3134/2.1=36, ~3133=26...(26) QD2 LEU 87 - QD1 LEU 373 far 3 65 5 - 4.2-12.0 QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 4.6-8.4 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 6.5-10.9 QD2 LEU 68 - QD1 LEU 373 far 0 100 0 - 8.9-15.5 Violated in 0 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 6 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=35, 1910/2.1=35, 752/1928=33...(13) HB2 LEU 73 - QD1 LEU 373 far 0 100 0 - 6.4-34.1 HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 7.0-10.4 QB ALA 116 - QD1 LEU 73 far 0 96 0 - 9.3-15.9 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 21 assignments used, quality = 0.99: QE MET 83 + QD1 LEU 73 OK 91 99 93 100 1.7-5.3 1635=81, 2937/2.1=54, 1636/2997=42, 1912/2.1=35...(26) HG LEU 87 + QD1 LEU 73 OK 63 65 98 99 1.7-4.4 2.1/3115=64, 2.1/3110=59, ~3134=34, ~3133=31...(22) QB LEU 84 + QD1 LEU 73 OK 63 68 93 100 2.0-4.6 2.3/2997=66, 2.5/2993=47, 2.5/1923=35, 2938/2.1=32...(30) HG LEU 86 + QD1 LEU 73 OK 33 73 53 86 1.9-6.4 ~3068=37, 3066/2.1=29, ~3065=22, 5.0/1100=18...(15) HB2 LEU 86 + QD1 LEU 73 OK 32 89 38 96 3.1-6.7 ~3065=32, ~3068=25, 3.2/1100=24, 1782/2.1=23...(23) HG2 ARG 78 - QD1 LEU 73 far 5 95 5 - 4.4-11.8 HB3 ARG 74 - QD1 LEU 73 far 2 90 3 - 4.2-7.4 HB2 LEU 86 - QD1 LEU 373 far 2 89 3 - 4.7-36.7 HG LEU 86 - QD1 LEU 373 far 2 73 3 - 3.8-34.9 QB ARG 48 - QD1 LEU 373 far 0 100 0 - 6.1-24.9 HG LEU 87 - QD1 LEU 373 far 0 65 0 - 6.2-35.0 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 6.4-11.9 HB3 GLU 41 - QD1 LEU 373 far 0 93 0 - 7.4-34.4 QE MET 83 - QD1 LEU 373 far 0 99 0 - 7.5-10.2 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 7.6-10.5 QB LEU 84 - QD1 LEU 373 far 0 68 0 - 7.7-16.6 HG2 ARG 78 - QD1 LEU 373 far 0 95 0 - 7.9-33.2 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 8.6-11.3 HB2 LEU 62 - QD1 LEU 73 far 0 60 0 - 9.0-14.0 HB2 LEU 45 - QD1 LEU 373 far 0 68 0 - 9.1-37.4 HB3 ARG 74 - QD1 LEU 373 far 0 90 0 - 9.2-32.1 Violated in 0 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 2 out of 6 assignments used, quality = 0.98: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-4.0 4.0=91, 1783/2.1=80, 3.0/1928=64, 3.0/1895=58...(38) HD2 ARG 70 + QD1 LEU 73 OK 42 100 50 84 2.9-6.2 2570/2997=31, 2606/1929=25, ~3646=25, 1899/3.1=10...(19) QD ARG 74 - QD1 LEU 73 far 9 60 15 - 4.4-7.0 HA LEU 73 - QD1 LEU 373 far 2 97 3 - 5.4-32.1 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 8.2-11.7 QD ARG 74 - QD1 LEU 373 far 0 60 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 1 out of 5 assignments used, quality = 0.78: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 1.5-3.5 4.0/2997=68, 3.7/2993=65, 2940=61, 3123/3115=51...(29) HA VAL 88 - QD1 LEU 73 poor 19 71 28 - 5.1-8.2 HA LEU 84 - QD1 LEU 373 far 0 78 0 - 6.8-32.7 HA LEU 45 - QD1 LEU 373 far 0 78 0 - 7.9-38.7 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 8.3-10.7 Violated in 1 structures by 0.06 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: HA MET 83 + QD1 LEU 73 OK 100 100 100 100 1.6-5.1 2973/2.1=87, 2974/3.1=77, 2972=76, 1640/1635=65...(29) HA MET 83 - QD1 LEU 373 far 2 100 3 - 5.7-33.7 Violated in 2 structures by 0.05 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: HE3 TRP 72 + QD1 LEU 73 OK 99 100 100 100 2.2-5.0 211/2.1=65, 210=53, 2.5/217=41, 208/3.1=40...(19) HZ3 TRP 72 + QD1 LEU 73 OK 83 85 98 100 2.7-5.1 218/2.1=55, 217=45, 215/3110=43, ~207=40...(21) HZ3 TRP 72 - QD1 LEU 373 far 2 85 3 - 4.0-34.6 HE3 TRP 72 - QD1 LEU 373 far 0 100 0 - 5.5-33.4 Violated in 9 structures by 0.16 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 4 out of 9 assignments used, quality = 1.00: HZ2 TRP 72 + QD1 LEU 73 OK 97 100 98 100 2.3-5.6 198/2.1=82, 192/3110=60, ~207=49, 195=37...(28) H TRP 72 + QD1 LEU 73 OK 75 76 100 99 2.3-5.5 4.5/1928=53, 1341/2.1=47, 291/1929=35, 1935/2.1=28...(19) HH2 TRP 72 + QD1 LEU 73 OK 58 60 98 100 2.5-5.4 ~198=50, 2.4/217=49, 207/2.1=48, ~218=47...(22) QE PHE 47 + QD1 LEU 73 OK 47 100 80 59 3.9-8.1 316/3148=23, 318/3115=20, 95/3141=15, 3090/3110=11...(8) HZ2 TRP 72 - QD1 LEU 373 far 5 100 5 - 2.6-33.3 HH2 TRP 72 - QD1 LEU 373 far 3 60 5 - 2.2-33.9 H GLU 67 - QD1 LEU 73 far 0 85 0 - 5.9-9.4 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 7.4-22.0 H TRP 72 - QD1 LEU 373 far 0 76 0 - 8.4-32.5 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 73 OK 100 100 100 100 2.8-4.8 1103=92, 1102/2.1=87, 1104/3115=78, 1106/3110=74...(15) H LEU 87 - QD1 LEU 373 far 0 100 0 - 6.7-34.6 H ARG 46 - QD1 LEU 73 far 0 73 0 - 8.1-11.1 Violated in 1 structures by 0.01 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: H LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.5-4.1 755=70, 106/2.1=65, 1936/2.1=55, 753/3.1=53...(28) H LEU 73 - QD1 LEU 373 far 0 100 0 - 6.6-32.0 Violated in 2 structures by 0.04 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 1 out of 4 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 1.8-4.7 290/1928=82, 1001/2.1=81, 1002=79, 999/3.1=75...(21) H ARG 74 - QD1 LEU 373 far 0 100 0 - 7.7-32.9 H ARG 48 - QD1 LEU 73 far 0 73 0 - 7.9-10.9 H ARG 48 - QD1 LEU 373 far 0 73 0 - 8.6-39.9 Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 73 - QD1 LEU 373 far 5 99 5 - 3.0-11.4 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 64 97 100 66 1.9-3.1 754/106=27, 236/1783=25, 241/3.1=18, 1003/1001=8...(8) HG LEU 73 - QD2 LEU 373 far 5 96 5 - 4.0-34.0 ?HB3 LEU 73 - QD2 LEU 373 far 2 97 3 - 4.7-34.8 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 6.1-8.9 QD1 LEU 45 - QD2 LEU 373 far 0 86 0 - 7.0-13.9 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 7.2-12.0 QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 7.4-07.2 QD2 LEU 93 - QD2 LEU 73 far 0 99 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 3 out of 12 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 99 100 100 100 1.5-3.7 3115/2.1=61, 3133=60, 2.1/3134=59, 2.1/3132=34...(29) QD1 LEU 84 + QD2 LEU 73 OK 92 100 93 100 1.8-5.0 3067=78, 2997/2.1=66, 2.3/2938=41, 1636/2937=31...(23) ?HB3 LEU 73 + QD2 LEU 73 OK 78 94 100 82 1.9-3.1 1918/2.1=24, 1636/2937=22, 2962/2964=12, 2954/2956=11...(17) QD1 LEU 87 - QD2 LEU 373 far 5 100 5 - 2.6-10.6 QD1 LEU 84 - QD2 LEU 373 far 0 100 0 - 5.9-08.2 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 6.4-9.6 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 6.5-9.5 QD2 LEU 45 - QD2 LEU 373 far 0 95 0 - 6.5-15.8 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 8.8-12.1 QD2 LEU 89 - QD2 LEU 373 far 0 99 0 - 8.8-07.3 QD1 LEU 65 - QD2 LEU 373 far 0 95 0 - 8.9-10.7 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 7 assignments used, quality = 0.99: QD1 LEU 84 +?HB3 LEU 73 OK 90 100 90 100 2.4-5.9 3067/1894=76, 2997/1895=76, 2996/1904=57, 6.8/1075=31...(17) QD1 LEU 87 +?HB3 LEU 73 OK 88 100 90 98 2.1-5.9 3115/1895=73, 3133/1894=73, 3094/208=25, 3116=19...(15) QD1 LEU 87 -?HB3 LEU 373 far 2 100 3 - 4.0-32.9 Violated in 3 structures by 0.05 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.98: HE3 TRP 72 + HG LEU 73 OK 93 96 98 100 2.2-5.7 211/2.1=82, ~218=55, 208/3.0=53, 210/2.1=51...(15) HZ3 TRP 72 + HG LEU 73 OK 65 68 95 100 2.7-6.3 218/2.1=58, ~207=57, ~211=55, 1925/2.1=40...(19) HZ3 TRP 72 - HG LEU 373 far 5 68 8 - 4.0-63.9 HE3 TRP 72 - HG LEU 373 far 2 96 3 - 6.1-62.4 Violated in 1 structures by 0.03 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 2 out of 7 assignments used, quality = 0.99: HZ2 TRP 72 + HG LEU 73 OK 95 100 95 100 2.8-5.9 198/2.1=92, ~207=59, ~262=45, ~1791=44...(20) H TRP 72 + HG LEU 73 OK 78 81 98 99 3.2-5.3 1341/2.1=60, 4.5/1936=59, 291/5.4=41, 283/2.1=32...(13) QE PHE 47 - HG LEU 73 far 15 100 15 - 5.4-8.8 HZ2 TRP 72 - HG LEU 373 far 5 100 5 - 3.7-61.0 QE PHE 47 - HG LEU 373 far 0 100 0 - 8.1-44.4 H GLU 67 - HG LEU 73 far 0 81 0 - 8.7-11.5 H TRP 72 - HG LEU 373 far 0 81 0 - 10.0-60.2 Violated in 0 structures by 0.00 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 1.5-4.1 1928/2.1=82, 106/2.1=79, 753/3.0=69, 754=55...(26) H ARG 78 - HG LEU 73 far 0 65 0 - 6.4-12.9 H LEU 73 - HG LEU 373 far 0 99 0 - 8.3-60.7 Violated in 0 structures by 0.00 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 12 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 20 52 38 - 4.2-6.6 QD1 LEU 84 - QG ARG 74 far 3 54 5 - 2.3-8.8 QD1 LEU 87 - QG ARG 74 far 3 54 5 - 4.4-8.9 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 6.4-12.9 QD1 LEU 87 - QG ARG 374 far 0 54 0 - 6.7-15.3 QD1 LEU 87 - HG LEU 345 far 0 97 0 - 8.1-39.2 QD2 LEU 89 - QG ARG 74 far 0 56 0 - 8.2-16.0 QD1 LEU 65 - QG ARG 74 far 0 35 0 - 8.8-13.5 QD2 LEU 45 - QG ARG 374 far 0 60 0 - 9.1-24.8 QD2 LEU 45 - QG ARG 74 far 0 60 0 - 9.2-16.2 QD1 LEU 84 - HG LEU 345 far 0 97 0 - 9.5-37.3 Violated in 0 structures by 0.00 A. Peak 1938 from c13no.peaks (0.82, 1.61, 27.30 ppm; 3.70 A): 1 out of 10 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - QG ARG 74 poor 8 57 53 27 4.2-6.6 754/6.2=11, 1931/6.4=9, 236/6.3=5, 241/6.6=3 HG LEU 73 - QG ARG 74 far 4 28 15 - 4.8-7.9 QD1 LEU 89 - QG ARG 74 far 0 58 0 - 6.7-15.3 QD1 LEU 89 - HG LEU 345 far 0 99 0 - 7.5-30.7 QD2 LEU 93 - QG ARG 74 far 0 37 0 - 8.0-18.9 QD1 LEU 45 - QG ARG 374 far 0 60 0 - 8.3-24.9 QD1 LEU 89 - QG ARG 374 far 0 58 0 - 8.8-11.6 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 9.5-16.1 HG LEU 73 - HG LEU 345 far 0 57 0 - 9.7-67.1 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 11 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-3.2 3.1=91, 1.8/1941=52, 1942/2.1=50, 3.0/761=38...(14) QB ALA 115 - QD1 LEU 89 poor 19 51 38 - 2.4-13.0 HB3 LEU 93 - QD1 LEU 89 poor 8 42 20 - 3.0-7.2 QB ALA 115 - QD1 LEU 389 far 4 51 8 - 3.9-13.1 HB3 LEU 45 - QD1 LEU 389 far 0 61 0 - 5.9-31.2 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 6.3-9.5 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 8.9-39.2 HB3 LEU 93 - QD1 LEU 389 far 0 42 0 - 9.8-39.0 Violated in 2 structures by 0.01 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 21 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD1 LEU 45 far 5 100 5 - 2.6-7.4 QB ALA 43 - QD1 LEU 45 far 5 100 5 - 4.3-6.6 QG ARG 48 - QD1 LEU 389 far 3 60 5 - 3.2-19.9 HG2 LYS 80 - QD1 LEU 89 far 1 58 3 - 2.9-13.7 QB ALA 95 - QD1 LEU 389 far 0 61 0 - 5.0-16.7 QB ALA 43 - QD1 LEU 345 far 0 100 0 - 6.5-18.5 QG ARG 74 - QD1 LEU 89 far 0 31 0 - 6.7-15.3 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 7.3-10.1 HG LEU 45 - QD1 LEU 389 far 0 61 0 - 7.5-30.7 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.5-9.6 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 8.1-11.5 QG ARG 74 - QD1 LEU 345 far 0 63 0 - 8.3-24.9 QB ALA 43 - QD1 LEU 389 far 0 60 0 - 8.7-07.2 QG ARG 74 - QD1 LEU 389 far 0 31 0 - 8.8-11.6 QB ALA 95 - QD1 LEU 45 far 0 100 0 - 9.1-12.4 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 9.5-16.1 QB ALA 43 - QD1 LEU 89 far 0 60 0 - 9.8-13.2 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 30 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.0-2.4 3.1=80, 1.8/1939=63, 3.0/761=34, 1944/2.1=30...(15) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HG3 PRO 109 - QD1 LEU 89 poor 19 59 33 - 2.5-16.5 QB LEU 84 - QD1 LEU 89 far 8 61 13 - 2.4-8.0 HG3 PRO 109 - QD1 LEU 389 far 4 59 8 - 2.3-35.0 QB ARG 48 - QD1 LEU 45 far 3 65 5 - 3.9-6.7 HB2 ARG 108 - QD1 LEU 89 far 3 58 5 - 4.0-17.3 QB ARG 48 - QD1 LEU 389 far 2 33 5 - 1.9-20.8 HG3 ARG 123 - QD1 LEU 89 far 2 61 3 - 4.3-18.2 QD LYS 80 - QD1 LEU 89 far 1 52 3 - 3.1-12.2 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 4.4-7.9 QE MET 83 - QD1 LEU 89 far 0 47 0 - 4.4-11.1 HB2 ARG 108 - QD1 LEU 389 far 0 58 0 - 4.6-32.8 HG2 ARG 78 - QD1 LEU 89 far 0 53 0 - 5.4-14.5 HG2 ARG 78 - QD1 LEU 389 far 0 53 0 - 6.0-33.2 HB2 LEU 45 - QD1 LEU 389 far 0 61 0 - 6.9-29.8 HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 7.2-15.0 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 7.2-10.4 QE MET 83 - QD1 LEU 345 far 0 87 0 - 7.3-13.0 QE MET 83 - QD1 LEU 389 far 0 47 0 - 7.4-08.1 HB2 LEU 86 - QD1 LEU 345 far 0 98 0 - 7.7-35.4 HG3 ARG 103 - QD1 LEU 89 far 0 54 0 - 8.4-16.5 HG2 ARG 70 - QD1 LEU 89 far 0 56 0 - 8.5-14.2 HG2 ARG 78 - QD1 LEU 345 far 0 95 0 - 8.7-34.9 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 9.3-39.7 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 9.5-12.2 QE MET 83 - QD1 LEU 45 far 0 87 0 - 9.7-14.9 QB LEU 84 - QD1 LEU 45 far 0 100 0 - 9.7-14.2 HG LEU 89 - QD1 LEU 345 far 0 73 0 - 9.9-30.0 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 2 out of 10 assignments used, quality = 0.98: HB3 LEU 45 + QD2 LEU 45 OK 97 99 100 98 2.1-3.2 3.1=63, 1939/2.1=49, 3.0/764=39, 1.8/1944=29...(14) QB ALA 115 + QD2 LEU 89 OK 40 96 58 72 1.7-13.0 1680=35, 1687/3200=19, 2.9/1287=16, 1682/2.1=10...(10) HB3 LEU 93 - QD2 LEU 89 poor 19 59 33 - 1.7-7.2 QB ALA 115 - QD2 LEU 389 far 10 96 10 - 2.2-15.0 HG LEU 62 - QD2 LEU 89 far 2 98 3 - 3.7-8.7 HB3 LEU 45 - QD2 LEU 389 far 0 97 0 - 8.4-31.5 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 9.4-39.0 HB3 LEU 93 - QD2 LEU 389 far 0 59 0 - 9.8-39.7 Violated in 0 structures by 0.00 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 3 out of 14 assignments used, quality = 0.98: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 48 + QD2 LEU 45 OK 29 99 63 47 2.5-6.1 747/1954=20, 748/764=14, 2.1/1944=8, 47/3.1=6...(8) QG ARG 46 + QD2 LEU 45 OK 26 81 63 52 2.1-6.0 4.3/1955=19, 6.1/764=11, 6.9=8, 6.3/1942=8...(9) QB ALA 43 - QD2 LEU 45 far 4 89 5 - 4.0-7.0 HG2 LYS 80 - QD2 LEU 89 far 2 98 3 - 4.3-14.3 QG ARG 48 - QD2 LEU 389 far 0 96 0 - 4.5-19.5 QB ALA 95 - QD2 LEU 389 far 0 90 0 - 6.3-15.0 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 7.0-8.2 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 7.0-10.7 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 7.3-11.1 QB ALA 43 - QD2 LEU 345 far 0 89 0 - 7.5-18.6 QG ARG 46 - QD2 LEU 389 far 0 77 0 - 9.7-18.2 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 3 out of 30 assignments used, quality = 1.00: HB2 LEU 45 + QD2 LEU 45 OK 99 100 100 99 2.3-3.2 3.1=76, 1.8/1942=50, 3.0/764=44, 1941/2.1=43...(13) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 QB ARG 48 + QD2 LEU 45 OK 25 65 83 47 2.0-5.2 3.2/1954=19, 2.1/1943=11, 747/764=9, 45/3.1=6...(8) HG3 PRO 109 - QD2 LEU 89 poor 11 97 43 26 1.8-16.8 1262/3199=15, 1682/1680=11, 3179/2.1=3 QB LEU 84 - QD2 LEU 89 far 10 98 10 - 3.9-7.7 HG3 PRO 109 - QD2 LEU 389 far 10 97 10 - 1.8-37.3 HB2 ARG 108 - QD2 LEU 89 far 5 96 5 - 3.3-18.1 QB ARG 48 - QD2 LEU 389 far 2 62 3 - 4.1-19.0 QD LYS 80 - QD2 LEU 89 far 0 90 0 - 4.6-12.2 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 4.7-10.3 HG3 ARG 123 - QD2 LEU 89 far 0 98 0 - 4.7-18.1 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 5.5-8.9 HB2 ARG 108 - QD2 LEU 389 far 0 96 0 - 5.6-34.0 QE MET 83 - QD2 LEU 89 far 0 83 0 - 6.1-11.3 HB2 LEU 86 - QD2 LEU 345 far 0 98 0 - 6.6-37.6 HG3 ARG 103 - QD2 LEU 89 far 0 92 0 - 7.4-14.7 QE MET 83 - QD2 LEU 345 far 0 87 0 - 7.5-14.8 HG2 ARG 78 - QD2 LEU 389 far 0 91 0 - 7.6-33.4 HG LEU 89 - QD2 LEU 345 far 0 73 0 - 7.9-32.2 HG2 ARG 78 - QD2 LEU 89 far 0 91 0 - 7.9-15.7 HG2 ARG 78 - QD2 LEU 345 far 0 95 0 - 8.6-37.1 HG3 ARG 103 - QD2 LEU 389 far 0 92 0 - 8.7-38.9 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 8.8-11.6 HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 8.9-14.5 QB LEU 84 - QD2 LEU 345 far 0 100 0 - 9.2-22.3 HG2 ARG 70 - QD2 LEU 89 far 0 94 0 - 9.3-14.1 QE MET 83 - QD2 LEU 389 far 0 83 0 - 9.3-08.3 HB2 LEU 45 - QD2 LEU 389 far 0 98 0 - 9.4-30.2 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 4 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 - 7.2-11.8 QD2 LEU 89 - HB3 LEU 345 far 0 98 0 - 8.4-31.5 QD1 LEU 87 - HB3 LEU 345 far 0 99 0 - 9.3-39.6 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 345 far 0 99 0 - 5.9-31.2 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 15 assignments used, quality = 0.79: HA ALA 42 + QD1 LEU 45 OK 79 83 100 96 1.8-3.8 1581=78, 1583/3.1=44, 36/2.1=22, 3.0/1951=17...(10) HA GLU 90 - QD1 LEU 89 poor 19 61 43 74 2.3-5.9 ~1145=23, 5.3/364=18, ~1144=16, 6.1=16...(8) HA ALA 43 - QD1 LEU 45 far 5 99 5 - 3.6-7.0 HA3 GLY 39 - QD1 LEU 45 far 0 76 0 - 5.6-9.9 HA GLU 90 - QD1 LEU 389 far 0 61 0 - 7.7-36.9 HA ALA 43 - QD1 LEU 345 far 0 99 0 - 8.1-44.2 HA LEU 96 - QD1 LEU 89 far 0 33 0 - 8.2-12.7 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 8.6-12.8 HA ALA 42 - QD1 LEU 389 far 0 44 0 - 9.3-29.0 HA LEU 68 - QD1 LEU 345 far 0 63 0 - 9.3-43.2 HA LEU 96 - QD1 LEU 389 far 0 33 0 - 9.4-41.5 HA3 GLY 39 - QD1 LEU 345 far 0 76 0 - 9.4-39.4 HA ALA 43 - QD1 LEU 389 far 0 58 0 - 9.5-29.8 HA ILE 100 - QD1 LEU 89 far 0 30 0 - 9.9-16.4 HA GLU 90 - QD1 LEU 45 far 0 100 0 - 10.0-15.2 Violated in 5 structures by 0.13 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 2.6-4.2 688/2.1=67, 690/2.1=64, 685/3.0=51, 1870/3.0=51...(20) H LEU 45 - QG ARG 374 far 0 60 0 - 8.0-47.5 H LEU 93 - QG ARG 74 far 0 35 0 - 8.6-19.6 H LEU 45 - QG ARG 74 far 0 60 0 - 8.6-15.5 Violated in 9 structures by 0.14 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 1 out of 6 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.7-4.2 688=95, 1949/2.1=76, 690/2.1=74, 2.9/761=66...(18) H LEU 93 - QD1 LEU 89 poor 16 45 35 - 3.4-6.4 H LEU 45 - QD1 LEU 389 far 0 60 0 - 7.0-29.3 H LEU 62 - QD1 LEU 89 far 0 60 0 - 8.6-11.8 H LEU 93 - QD1 LEU 389 far 0 45 0 - 9.2-38.9 H LEU 62 - QD1 LEU 389 far 0 60 0 - 9.3-40.6 Violated in 6 structures by 0.04 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.63 A): 3 out of 8 assignments used, quality = 0.98: H ALA 42 + QD1 LEU 45 OK 92 98 100 94 3.8-5.6 3.0/1581=82, ~1583=38, 579/7.0=26, ~36=18...(6) H ALA 43 + QD1 LEU 45 OK 58 68 98 87 3.6-6.1 3.6/1581=73, 7.9/1950=20, 121/7.0=19, 694/7.7=13...(6) H GLU 85 + QD1 LEU 89 OK 27 54 68 74 2.0-7.8 1089/6.5=29, 1088/3.1=24, 1084/7.4=23, ~325=14...(8) H VAL 119 - QD1 LEU 89 far 1 45 3 - 5.7-11.2 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 9.2-13.8 H VAL 119 - QD1 LEU 389 far 0 45 0 - 9.3-37.3 H GLU 85 - QD1 LEU 345 far 0 96 0 - 9.6-33.3 H ALA 43 - QD1 LEU 345 far 0 68 0 - 9.6-42.4 Violated in 2 structures by 0.01 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 1 out of 4 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 1.7-4.9 669=100, 671/2.1=76, 667/3.1=74, 3.6/761=67...(19) H LEU 87 - QD1 LEU 89 poor 14 41 35 - 4.1-7.1 H ARG 46 - QD1 LEU 389 far 0 60 0 - 7.0-30.8 H LEU 87 - QD1 LEU 45 far 0 78 0 - 7.8-13.8 Violated in 6 structures by 0.07 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.9-4.2 2.9/764=76, 688/2.1=72, 1949/2.1=71, 4.5=64...(19) H LEU 93 + QD2 LEU 89 OK 63 81 95 81 3.0-5.3 4.5/3200=35, 1175/3.1=34, 444/3185=28, 3195/2.1=15...(10) H LEU 62 - QD2 LEU 89 far 0 98 0 - 6.1-11.2 H GLN 64 - QD2 LEU 89 far 0 90 0 - 7.8-12.2 H LEU 45 - QD2 LEU 389 far 0 98 0 - 9.4-29.6 H LEU 62 - QD2 LEU 389 far 0 98 0 - 9.9-38.7 Violated in 2 structures by 0.02 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 4.85 A): 1 out of 6 assignments used, quality = 0.99: H ARG 48 + QD2 LEU 45 OK 99 100 100 100 3.8-4.8 748=91, 1958/764=74, 745/6.7=31, 132/7.6=25...(11) H ASP 120 - QD2 LEU 89 far 6 83 8 - 4.5-13.8 H ARG 48 - QD2 LEU 389 far 0 98 0 - 7.0-32.7 H ASP 120 - QD2 LEU 389 far 0 83 0 - 8.9-39.2 H ARG 74 - QD2 LEU 89 far 0 72 0 - 9.1-15.0 H ALA 55 - QD2 LEU 345 far 0 63 0 - 9.3-40.4 Violated in 0 structures by 0.00 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 1.7-4.5 3.6/764=82, 669/2.1=79, 667/3.1=77, 5.0=75...(21) H LEU 87 - QD2 LEU 89 far 11 62 18 - 4.0-7.3 H LEU 87 - QD2 LEU 345 far 0 65 0 - 8.3-37.7 H LEU 87 - QD2 LEU 45 far 0 65 0 - 9.2-13.1 H ARG 46 - QD2 LEU 389 far 0 98 0 - 9.6-31.1 Violated in 0 structures by 0.00 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 345 far 0 97 0 - 8.1-63.7 H LEU 87 - HA LEU 62 far 0 78 0 - 8.2-10.6 H LEU 87 - HA LEU 45 far 0 97 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 3 out of 4 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.7-2.9 2.9=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 67 72 100 93 3.6-4.6 180/3.6=51, 911/5.0=31, 6.5=18, 1670/4.6=13...(20) H LEU 93 - HA LEU 62 far 0 64 0 - 6.0-7.9 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 3 assignments used, quality = 0.98: H ARG 48 + HA LEU 45 OK 98 100 100 98 3.1-4.0 138/759=59, 1954/764=58, 132/673=44, 745/5.4=36...(11) H ALA 55 - HA LEU 345 far 0 63 0 - 9.2-67.3 H ASP 120 - HA LEU 62 far 0 66 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.3 3.3=100 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 2.4-4.0 664/2.1=93, 4.3=85, 661/2.1=61, 397/4.4=51...(15) Violated in 0 structures by 0.00 A. Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 2.1-3.8 664/2.1=90, 1961/2.1=83, 661=73, 3.0/1170=69...(18) H ARG 46 - QD ARG 346 far 0 90 0 - 9.4-55.8 Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.24 A): 1 out of 11 assignments used, quality = 0.90: H ARG 103 + QD ARG 103 OK 90 90 100 100 1.9-4.4 3562/2.5=74, 3.0/445=66, 3568/3.3=62, 5.1=59...(24) H ILE 100 - QD ARG 103 far 12 95 13 - 4.4-8.5 H ARG 103 - QD ARG 403 far 4 90 5 - 5.3-54.3 QE PHE 47 - QD ARG 46 far 0 100 0 - 5.9-9.6 H ILE 100 - QD ARG 403 far 0 95 0 - 7.1-54.9 H GLU 67 - QD ARG 46 far 0 87 0 - 7.8-13.2 H TRP 72 - QD ARG 46 far 0 73 0 - 8.1-11.2 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 8.2-14.9 HZ2 TRP 72 - QD ARG 346 far 0 100 0 - 8.6-49.0 HH2 TRP 72 - QD ARG 346 far 0 63 0 - 8.7-48.3 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 8.9-12.9 Violated in 4 structures by 0.02 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 5 60 8 - 3.8-6.8 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 5.0-9.3 QD ARG 46 - QG ARG 346 far 0 97 0 - 9.2-41.2 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 9.6-15.0 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 1.9-2.1 2.1=100 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 7.6-12.6 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 16 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.4 2.1=100 HB3 ARG 103 + QD ARG 103 OK 72 80 100 90 2.0-3.4 3.3=60, 3.0/445=27, ~448=23, 4.0/1963=19...(14) HG LEU 122 - QD ARG 103 far 12 97 13 - 2.6-10.7 HG LEU 118 - QD ARG 103 far 5 97 5 - 3.2-8.9 HB3 GLN 101 - QD ARG 103 far 2 87 3 - 4.3-8.8 HB3 ARG 103 - QD ARG 403 far 0 80 0 - 4.4-55.4 HB3 GLU 125 - QD ARG 103 far 0 97 0 - 5.3-14.2 HG LEU 122 - QD ARG 403 far 0 97 0 - 6.3-58.0 HB2 LEU 93 - QD ARG 103 far 0 96 0 - 6.4-13.5 HB3 GLU 125 - QD ARG 403 far 0 97 0 - 6.5-61.2 HB2 LEU 93 - QD ARG 403 far 0 96 0 - 6.8-48.7 HB3 GLN 101 - QD ARG 403 far 0 87 0 - 7.1-51.6 HG LEU 118 - QD ARG 403 far 0 97 0 - 7.3-52.3 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 7.5-13.3 HB3 GLU 113 - QD ARG 103 far 0 83 0 - 8.1-16.3 QB ARG 46 - QD ARG 346 far 0 97 0 - 9.2-40.0 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 46 - QD ARG 346 far 0 100 0 - 9.2-41.2 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.7 2.4=100 QD PHE 47 - HB3 PHE 92 far 7 66 10 - 5.4-8.2 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 8.8-18.5 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 2.1-2.6 4.0=100 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 8.8-11.9 HE21 GLN 64 - HB3 PHE 47 far 0 99 0 - 9.3-13.9 H LEU 122 - HB3 PHE 92 far 0 58 0 - 9.4-14.7 H PHE 47 - HB3 PHE 92 far 0 63 0 - 9.9-12.9 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 2.3-3.6 4.0=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 8.2-12.8 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 2.3-2.7 2.4=100 Violated in 0 structures by 0.00 A. Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 2 assignments used, quality = 0.00: QG ARG 66 + HA PHE 47 far 0 60 0 - 7.6-10.9 QB ALA 63 + HA PHE 47 far 0 95 0 - 8.9-10.7 Violated in 20 structures by 4.46 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.6-3.4 2486=99, 2.1/2487=63, 2512/3.0=47, 306/101=46...(10) Violated in 0 structures by 0.00 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 0 out of 4 assignments used, quality = 0.00: HB3 TRP 72 + HB2 PHE 47 far 15 97 15 - 4.3-12.5 HB2 ASP 37 + HB2 PHE 347 far 2 85 3 - 4.0-60.8 QB TYR 52 + HB2 PHE 47 far 0 97 0 - 8.0-11.9 HB2 ASP 37 + HB2 PHE 47 far 0 85 0 - 10.0-19.5 Violated in 19 structures by 2.96 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 15 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.9 2.1=100 HG LEU 87 - QD ARG 48 far 10 78 13 - 4.7-8.9 HB2 LEU 86 - QD ARG 48 far 4 78 5 - 3.9-11.5 HB2 LEU 86 - QD ARG 348 far 4 78 5 - 4.7-46.8 HB3 GLU 41 - QD ARG 48 far 2 98 3 - 5.4-11.3 HG LEU 86 - QD ARG 348 far 2 85 3 - 4.7-45.1 HG LEU 86 - QD ARG 48 far 0 85 0 - 5.8-11.6 HG LEU 87 - QD ARG 348 far 0 78 0 - 6.8-48.4 HB3 ARG 74 - QD ARG 348 far 0 97 0 - 7.5-45.9 QE MET 83 - QD ARG 348 far 0 95 0 - 7.9-22.2 HB3 GLU 53 - QD ARG 348 far 0 100 0 - 7.9-52.3 QE MET 83 - QD ARG 48 far 0 95 0 - 8.5-14.0 QB ARG 48 - QD ARG 348 far 0 100 0 - 8.5-36.8 HG2 ARG 78 - QD ARG 348 far 0 87 0 - 9.8-45.8 HB3 ARG 74 - QD ARG 48 far 0 97 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 9 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 1.9-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 14 90 15 - 3.4-8.3 QB ALA 95 - QD ARG 48 far 2 85 3 - 4.8-8.0 QG ARG 46 - QD ARG 48 far 0 90 0 - 5.4-8.9 QB ALA 43 - QD ARG 48 far 0 78 0 - 5.6-8.7 QB ALA 43 - QD ARG 348 far 0 78 0 - 8.5-21.9 QB ALA 95 - QD ARG 348 far 0 85 0 - 8.8-24.9 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 2 assignments used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 1.9-2.1 2.1=100 HB2 ASP 120 - QG ARG 48 far 0 60 0 - 7.2-21.2 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 2 assignments used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.9 2.1=100 QD ARG 48 - QB ARG 348 far 0 100 0 - 8.5-36.8 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 1.6-4.9 1987/2.1=56, 2.2/1982=53, 5.0/744=46, 1998/1173=44...(10) HE21 GLN 105 - QD ARG 348 far 0 73 0 - 6.5-43.3 QD PHE 47 - QD ARG 348 far 0 97 0 - 8.5-34.6 Violated in 9 structures by 0.05 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 2 out of 7 assignments used, quality = 0.90: QE PHE 47 + QD ARG 48 OK 86 87 100 99 2.3-5.5 2.2/1981=79, ~1346=48, ~1987=47, 1994/2.1=44...(9) HH2 TRP 72 + QD ARG 48 OK 26 97 35 78 3.8-9.9 134/2.5=73, 1988/2.1=14, ~1988=7 HZ2 TRP 72 - QD ARG 48 far 12 78 15 - 4.5-10.6 HH2 TRP 72 - QD ARG 348 far 0 97 0 - 6.6-48.5 QE PHE 47 - QD ARG 348 far 0 87 0 - 6.7-34.0 HZ2 TRP 72 - QD ARG 348 far 0 78 0 - 6.8-46.4 H GLU 67 - QD ARG 48 far 0 100 0 - 9.2-12.4 Violated in 4 structures by 0.06 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 5 assignments used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 99 1.7-4.3 5.2=99 H ALA 55 - QD ARG 348 far 2 71 3 - 4.9-52.4 H ASP 120 - QD ARG 48 far 0 92 0 - 8.1-21.7 H ARG 74 - QD ARG 348 far 0 68 0 - 9.6-46.7 H ARG 74 - QD ARG 48 far 0 68 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 3 assignments used, quality = 0.00: H GLU 60 + QD ARG 348 far 0 57 0 - 7.7-48.4 H GLY 39 + QD ARG 48 far 0 57 0 - 8.3-15.2 H GLN 105 + QD ARG 348 far 0 60 0 - 8.8-42.0 Violated in 20 structures by 7.87 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 4 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 1.8-5.3 1981/2.1=85, 137/747=71, 1998/3.4=58, ~1994=55...(17) HE21 GLN 105 - QG ARG 348 far 0 93 0 - 8.1-44.8 QD PHE 47 - QG ARG 348 far 0 100 0 - 8.3-35.9 HE21 GLN 105 - QG ARG 48 far 0 93 0 - 9.6-22.3 Violated in 1 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 3 out of 7 assignments used, quality = 0.93: QE PHE 47 + QG ARG 48 OK 87 87 100 100 1.9-5.5 2.2/1987=82, 1982/2.1=70, ~1981=69, ~1346=57...(14) HH2 TRP 72 + QG ARG 48 OK 34 97 40 87 3.7-11.3 134/2.9=82, 1982/2.1=21, 206/1825=4, 5.0/258=3 HZ2 TRP 72 + QG ARG 48 OK 25 78 43 75 5.2-11.8 ~134=56, ~1345=22, ~1982=15, 2.8/258=5...(6) QE PHE 47 - QG ARG 348 far 2 87 3 - 6.5-35.4 HZ2 TRP 72 - QG ARG 348 far 2 78 3 - 6.9-47.8 HH2 TRP 72 - QG ARG 348 far 0 97 0 - 7.4-50.0 H GLU 67 - QG ARG 48 far 0 100 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: H ARG 48 + QG ARG 48 OK 100 100 100 100 1.8-4.0 4.3=100 H ARG 74 - QG ARG 48 far 0 89 0 - 8.8-14.8 H ASP 120 - QG ARG 48 far 0 73 0 - 9.1-20.5 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 1 assignment used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.0-2.7 3.2=100 Violated in 0 structures by 0.00 A. Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: H GLY 127 + QB ARG 48 far 0 83 0 - 6.4-35.5 H GLU 53 + QB ARG 348 far 0 78 0 - 9.4-50.6 Violated in 20 structures by 19.76 A. Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 2.8-3.4 3.9=100 H LEU 84 - QB ARG 348 far 0 73 0 - 8.1-46.4 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 5 assignments used, quality = 1.00: QE PHE 47 + QB ARG 48 OK 100 100 100 100 2.9-6.2 ~1981=66, ~1987=58, ~137=53, ~322=52...(14) HZ2 TRP 72 - QB ARG 48 far 5 100 5 - 6.6-11.0 HZ2 TRP 72 - QB ARG 348 far 2 100 3 - 5.6-48.9 QE PHE 47 - QB ARG 348 far 0 100 0 - 7.3-34.4 H TRP 72 - QB ARG 48 far 0 78 0 - 9.5-12.3 Violated in 4 structures by 0.10 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.94: HE22 GLN 91 + HA ARG 48 OK 94 97 100 97 1.8-5.2 1.7/414=93, 1162/3.4=28, ~1064=22, 1719/1176=16 HE22 GLN 91 - HA ARG 348 far 0 97 0 - 9.9-72.0 Violated in 0 structures by 0.00 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 4 assignments used, quality = 0.85: HE21 GLN 91 + HA ARG 48 OK 85 87 100 98 1.9-5.1 414=84, 1.7/1995=69, 1064/3.4=22, ~1162=18...(6) HE22 GLN 101 - HA ARG 48 far 0 76 0 - 6.8-14.9 HE22 GLN 105 - HA ARG 348 far 0 100 0 - 7.7-65.7 HE21 GLN 91 - HA ARG 348 far 0 87 0 - 8.9-71.6 Violated in 3 structures by 0.01 A. Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 1 out of 4 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.3-3.9 141/3.6=90, 770=90, 773/6.0=48, 777/3.4=40...(8) QD PHE 92 - HA ARG 48 far 0 89 0 - 7.4-9.9 QD PHE 92 - HA ARG 348 far 0 89 0 - 9.0-46.0 HE22 GLN 107 - HA ARG 348 far 0 100 0 - 9.4-59.2 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 2 assignments used, quality = 0.97: QD PHE 47 + HA ARG 48 OK 97 97 100 100 2.5-4.0 322/2.9=79, 1981/1173=74, 1987/3.4=65, 101/5.4=63...(10) HE21 GLN 105 - HA ARG 348 far 0 73 0 - 8.3-64.4 Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 3.2-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 100 100 2.8-2.9 2.9=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 4 assignments used, quality = 0.00: H LEU 89 + HA ARG 348 far 2 100 3 - 6.4-64.0 H GLY 127 + HA ARG 48 far 0 85 0 - 7.5-37.5 H LEU 89 + HA ARG 48 far 0 100 0 - 8.5-10.1 H LEU 68 + HA ARG 48 far 0 100 0 - 8.6-10.5 Violated in 20 structures by 3.37 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 99 2.2-4.9 2003/1.8=85, 757/760=75, 771/773=57, 6.3/3185=8 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 7.6-10.4 QA GLY 127 - HB2 CYS 49 far 0 60 0 - 8.1-36.6 HA PHE 92 - HB2 CYS 49 far 0 100 0 - 9.8-12.0 HB3 SER 111 - HB2 CYS 349 far 0 100 0 - 10.0-62.9 Violated in 0 structures by 0.00 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.82: HA ARG 46 + HB3 CYS 49 OK 82 92 93 97 2.1-6.1 2002/1.8=75, 757/761=73, 771/4.7=50, ~662=8 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 7.5-10.7 QA GLY 127 - HB3 CYS 49 far 0 63 0 - 9.2-35.7 HA PHE 92 - HB3 CYS 49 far 0 100 0 - 9.9-11.7 Violated in 11 structures by 0.29 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.4-4.2 4.7=100 HE22 GLN 107 - HB3 CYS 349 far 0 90 0 - 7.3-57.2 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.3-3.6 4.1=100 H ARG 108 - HB3 CYS 349 far 0 76 0 - 9.8-57.2 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 2 assignments used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.3-4.3 4.7=100 HE22 GLN 107 - HB2 CYS 349 far 0 90 0 - 8.4-58.1 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 4.1=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 2 out of 6 assignments used, quality = 0.98: QB ALA 95 + HB3 PHE 50 OK 97 99 98 100 1.8-5.5 278/2.5=98, 1714/1.8=81, 267/263=64, 1711/2011=59...(14) QG ARG 48 + HB3 PHE 50 OK 21 100 28 75 5.9-7.4 4.3/2025=45, 777/775=35, 2012/1.8=19, 7.4/83=7 QG ARG 46 - HB3 PHE 50 far 5 60 8 - 5.6-9.4 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 7.5-11.1 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 7.9-10.6 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.0-12.2 Violated in 8 structures by 0.15 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB3 PHE 50 OK 100 100 100 100 2.8-4.9 279/2.5=95, 2013/1.8=82, 269/263=61, 778/775=61...(9) Violated in 4 structures by 0.11 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 4.2-5.3 2.1/2011=94, 284/2.5=90, ~281=77, ~2014=73...(11) QD1 LEU 87 - HB3 PHE 50 far 2 100 3 - 6.3-10.1 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.2-9.2 QD2 LEU 89 - HB3 PHE 350 far 0 100 0 - 9.1-35.3 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 9.2-11.5 QD1 LEU 87 - HB3 PHE 350 far 0 100 0 - 9.7-38.0 Violated in 0 structures by 0.00 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 1.8-3.3 281/2.5=87, 2370=85, 2014/1.8=76, 779/775=59...(14) HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 95 + HB2 PHE 50 OK 97 100 98 100 2.5-6.4 278/2.5=97, 1714=97, 2008/1.8=69, 1723/4.4=65...(14) QG ARG 48 + HB2 PHE 50 OK 33 100 40 83 5.4-7.6 4.3/2026=48, 777/772=37, 1987/297=16, 2008/1.8=15...(8) QB ALA 43 - HB2 PHE 50 far 0 100 0 - 6.9-11.2 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 7.9-10.9 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 9.0-12.3 Violated in 7 structures by 0.20 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB2 PHE 50 OK 100 100 100 100 2.8-4.5 279/2.5=94, 2009/1.8=76, 778/772=59, 269/4.4=55...(11) Violated in 4 structures by 0.05 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 1.8-4.1 281/2.5=88, 2011/1.8=79, 779/772=61, 2359=58...(16) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 8.6-11.8 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 5 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.1-2.9 775=99, 772/1.8=86, 779/2011=34, 140/4.6=33...(12) QD PHE 92 - HB3 PHE 50 far 0 85 0 - 6.2-8.2 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 6.9-9.5 HZ PHE 92 - HB3 PHE 50 far 0 99 0 - 9.4-12.3 HE22 GLN 107 - HB3 PHE 350 far 0 100 0 - 9.9-61.0 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 5 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.0-4.3 4.6=100 H GLU 90 - HB3 PHE 50 far 0 65 0 - 7.7-11.0 H ALA 63 - HB3 PHE 50 far 0 99 0 - 8.5-9.9 H THR 56 - HB3 PHE 350 far 0 100 0 - 8.7-71.6 H GLU 90 - HB3 PHE 350 far 0 65 0 - 9.1-66.9 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.6 2.5=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.9-8.7 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 2 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 - 9.4-66.2 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 5 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.2-2.9 772=100, 775/1.8=84, 140/781=35, 779/2014=33...(12) QD PHE 92 - HB2 PHE 50 far 0 85 0 - 5.9-9.0 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 6.9-9.5 HZ PHE 92 - HB2 PHE 50 far 0 99 0 - 8.6-12.8 HE22 GLN 107 - HB2 PHE 350 far 0 100 0 - 8.7-60.6 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.6 2.5=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 5.5-8.8 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 7.2-10.5 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.5-4.2 4.6=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 8.6-10.2 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 3.9-4.9 141/775=85, 2026/1.8=80, 756/3.0=72, 6.7=52...(10) Violated in 1 structures by 0.03 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB2 PHE 50 OK 96 96 100 100 4.3-4.9 141/772=93, 2025/1.8=81, 756/3.0=80, 6.7=53...(14) 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 7 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.7-2.9 3.0=100 QD PHE 92 - HA GLU 399 far 2 67 3 - 4.6-55.4 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 6.8-9.3 HZ PHE 92 - HA GLU 399 far 0 83 0 - 7.1-77.6 QD PHE 92 - HA PHE 50 far 0 85 0 - 7.7-9.4 HE22 GLN 107 - HA PHE 350 far 0 100 0 - 8.6-61.8 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 8.6-14.3 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.4-3.3 3.7=100 HD2 HIS 51 - HA PHE 50 far 13 89 15 - 3.8-7.3 QE PHE 92 - HA GLU 399 far 0 45 0 - 5.5-57.3 QD PHE 50 - HA GLU 399 far 0 85 0 - 8.4-52.7 QE PHE 92 - HA PHE 50 far 0 60 0 - 8.9-11.0 QE PHE 92 - HA GLU 99 far 0 45 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.3 796=100, 75/81=41, 140/3.0=38, 781/3.0=35...(11) H GLU 90 - HA GLU 399 far 0 50 0 - 8.5-68.1 H THR 56 - HA PHE 350 far 0 100 0 - 9.9-73.7 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 2 assignments used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 100 100 2.7-2.9 3.0=100 H GLU 99 - HA GLU 399 far 0 100 0 - 7.7-83.0 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 2 out of 7 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 OK 27 98 38 74 4.4-6.8 4.6/2033=25, 454/2032=21, 238/5.4=17, 242/440=13...(11) QE PHE 47 - HA PHE 50 far 2 85 3 - 4.9-8.1 H ILE 100 - HA GLU 399 far 0 100 0 - 6.7-82.3 H ARG 103 - HA GLU 399 far 0 98 0 - 9.1-81.3 H GLU 67 - HA PHE 50 far 0 61 0 - 9.2-11.5 QE PHE 47 - HA GLU 399 far 0 100 0 - 9.3-47.8 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 99 4.2-5.3 453/3.0=53, 474/5.4=40, 454/3.6=38, 467/2033=38...(17) H GLN 101 - HA GLU 399 far 0 90 0 - 7.7-79.9 H GLY 127 - HA GLU 99 far 0 98 0 - 8.2-21.3 H LEU 89 - HA GLU 399 far 0 65 0 - 9.4-68.8 Violated in 19 structures by 0.51 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.73: H ALA 102 + HA GLU 99 OK 73 79 100 92 3.0-4.9 467/2032=34, 3437/5.3=34, 458/3.6=33, 484=27...(12) H ALA 102 - HA GLU 399 far 0 79 0 - 7.6-81.3 H LEU 45 - HA PHE 50 far 0 87 0 - 9.5-11.5 H GLY 106 - HA GLU 99 far 0 52 0 - 9.5-11.7 H LEU 62 - HA PHE 50 far 0 65 0 - 9.6-10.9 Violated in 10 structures by 0.17 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 2 out of 11 assignments used, quality = 0.71: QD1 ILE 100 + HA GLU 99 OK 57 71 80 100 3.5-6.4 2725/2.5=45, ~2230=43, ~3477=41, 5.3/2032=40...(24) QG2 ILE 100 + HA GLU 99 OK 32 100 33 100 4.3-6.1 1613/3.4=67, 4.3/2032=50, 1617/5.4=49, 6.1=41...(29) QD1 ILE 100 - HA GLU 399 far 4 71 5 - 3.4-52.8 HB3 LEU 96 - HA GLU 399 far 2 92 3 - 5.0-78.0 QG2 ILE 100 - HA GLU 399 far 0 100 0 - 6.2-50.1 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.2-9.3 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 8.0-10.6 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 8.3-12.5 QG1 VAL 88 - HA GLU 399 far 0 100 0 - 9.4-41.8 QD2 LEU 118 - HA GLU 99 far 0 97 0 - 9.5-13.4 QD2 LEU 118 - HA GLU 399 far 0 97 0 - 9.8-45.7 Violated in 7 structures by 0.07 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 4.0-5.5 281/81=87, 779/3.0=78, 2011/3.0=77, 2014/3.0=76...(8) QD2 LEU 65 - HA GLU 399 far 0 100 0 - 7.5-42.1 Violated in 2 structures by 0.04 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + HA GLU 399 far 0 83 0 - 8.1-45.7 QD1 LEU 62 + HA PHE 50 far 0 65 0 - 9.8-11.8 Violated in 20 structures by 5.44 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 5 assignments used, quality = 0.96: HA PHE 50 + HB3 HIS 51 OK 96 97 100 99 4.0-5.6 2041/1.8=80, 796/784=75, 6.4=37, 81/6.4=36...(7) HA PRO 98 - HB3 HIS 351 far 1 57 3 - 6.0-76.7 HA GLU 99 - HB3 HIS 351 far 0 83 0 - 8.6-73.9 HA GLN 64 - HB3 HIS 51 far 0 97 0 - 9.7-13.4 HA PRO 98 - HB3 HIS 51 far 0 57 0 - 10.0-14.8 Violated in 3 structures by 0.08 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 - 5.8-9.0 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.96: HA PHE 50 + HB2 HIS 51 OK 96 97 100 99 4.0-5.6 2038/1.8=78, 796/782=77, 6.4=37, 81/6.4=36...(7) HA PRO 98 - HB2 HIS 351 far 0 57 0 - 7.1-78.0 HA GLU 99 - HB2 HIS 351 far 0 83 0 - 9.2-75.1 Violated in 16 structures by 0.30 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 6 assignments used, quality = 0.00: QG GLU 54 + HB3 HIS 351 far 2 93 3 - 3.2-57.0 QB GLN 107 + HB3 HIS 351 far 0 81 0 - 6.7-45.4 HB2 GLN 64 + HB3 HIS 51 far 0 100 0 - 7.2-11.2 QG GLU 54 + HB3 HIS 51 far 0 93 0 - 7.8-11.8 HG2 PRO 97 + HB3 HIS 51 far 0 99 0 - 7.9-12.8 HG2 PRO 58 + HB3 HIS 351 far 0 89 0 - 8.7-69.7 Violated in 19 structures by 3.38 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 1 out of 7 assignments used, quality = 0.87: QG GLU 53 + HB3 HIS 51 OK 87 100 88 99 4.3-6.3 2086/1.8=67, 2089/4.0=58, ~2050=44, 258/5.3=38...(10) HB2 GLU 60 - HB3 HIS 351 far 0 73 0 - 7.1-77.6 HB3 GLN 64 - HB3 HIS 51 far 0 98 0 - 7.6-11.6 QG GLU 90 - HB3 HIS 351 far 0 97 0 - 7.7-54.8 QG GLU 53 - HB3 HIS 351 far 0 100 0 - 8.3-60.1 QG GLU 90 - HB3 HIS 51 far 0 97 0 - 8.9-16.2 HB2 GLU 60 - HB3 HIS 51 far 0 73 0 - 9.1-13.2 Violated in 17 structures by 0.73 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 9 assignments used, quality = 0.00: QB GLU 54 + HB3 HIS 351 far 2 99 3 - 4.5-55.0 HG3 GLN 101 + HB3 HIS 351 far 0 65 0 - 6.6-73.8 HB3 PRO 97 + HB3 HIS 51 far 0 98 0 - 6.8-11.2 HB3 GLU 60 + HB3 HIS 351 far 0 81 0 - 7.0-77.6 QB GLU 54 + HB3 HIS 51 far 0 99 0 - 8.3-11.1 HB3 PRO 97 + HB3 HIS 351 far 0 98 0 - 8.7-76.4 QB GLU 99 + HB3 HIS 351 far 0 83 0 - 8.8-55.4 HG3 GLN 101 + HB3 HIS 51 far 0 65 0 - 9.5-14.7 HB3 GLU 60 + HB3 HIS 51 far 0 81 0 - 10.0-14.4 Violated in 19 structures by 3.24 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 91 + HB3 HIS 51 far 7 92 8 - 6.4-11.8 HG LEU 96 + HB3 HIS 51 far 0 81 0 - 9.0-12.1 Violated in 20 structures by 2.82 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 95 + HB3 HIS 51 OK 97 97 100 100 2.7-5.3 1718/3.0=83, 1727/2054=65, 2051/1.8=58, 787/784=51...(14) QG ARG 48 - HB3 HIS 51 far 0 100 0 - 8.3-11.5 QG ARG 46 - HB3 HIS 51 far 0 71 0 - 8.5-13.2 QB ALA 95 - HB3 HIS 351 far 0 97 0 - 9.8-47.9 Violated in 3 structures by 0.05 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 351 far 2 93 3 - 3.0-57.6 QB GLN 107 + HB2 HIS 351 far 2 81 3 - 5.4-46.5 QG GLU 54 + HB2 HIS 51 far 0 93 0 - 7.5-12.1 HB2 GLN 64 + HB2 HIS 51 far 0 100 0 - 7.6-11.1 HG2 PRO 58 + HB2 HIS 351 far 0 89 0 - 8.7-70.3 HG2 PRO 97 + HB2 HIS 51 far 0 99 0 - 8.8-11.9 Violated in 19 structures by 3.35 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 1 out of 7 assignments used, quality = 0.72: QG GLU 53 + HB2 HIS 51 OK 72 83 88 99 4.4-6.4 2086=62, 2043/1.8=60, 2.5/2050=60, 2089/4.0=48...(11) QG GLU 90 - HB2 HIS 351 far 0 99 0 - 6.7-55.4 HB2 GLU 60 - HB2 HIS 351 far 0 99 0 - 7.0-78.2 QG GLU 53 - HB2 HIS 351 far 0 83 0 - 7.3-60.6 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 8.2-11.2 QB GLN 59 - HB2 HIS 351 far 0 76 0 - 8.7-55.3 QG GLU 90 - HB2 HIS 51 far 0 99 0 - 9.4-15.8 Violated in 20 structures by 1.14 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 8 assignments used, quality = 0.00: QB GLU 54 + HB2 HIS 351 far 5 99 5 - 4.7-55.5 QB GLU 54 + HB2 HIS 51 far 0 99 0 - 6.9-11.3 HG3 GLN 101 + HB2 HIS 351 far 0 65 0 - 7.0-75.1 HB3 PRO 97 + HB2 HIS 51 far 0 98 0 - 7.3-10.8 HB3 GLU 60 + HB2 HIS 351 far 0 81 0 - 7.4-78.2 QB GLU 99 + HB2 HIS 351 far 0 83 0 - 8.4-56.5 HB3 PRO 97 + HB2 HIS 351 far 0 98 0 - 8.6-77.7 HG LEU 93 + HB2 HIS 351 far 0 60 0 - 9.2-70.9 Violated in 19 structures by 2.74 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.30: HB3 GLU 53 + HB2 HIS 51 OK 30 95 33 98 4.9-8.4 2.5/2048=81, ~2043=60, 260/5.3=49, 7.3/2058=30...(6) HB3 GLU 53 - HB2 HIS 351 far 0 95 0 - 8.6-80.4 QB ARG 48 - HB2 HIS 51 far 0 100 0 - 8.6-10.0 HG3 PRO 109 - HB2 HIS 351 far 0 60 0 - 9.9-68.2 Violated in 20 structures by 1.88 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 95 + HB2 HIS 51 OK 99 99 100 100 2.3-4.9 1718/3.0=91, 792/790=76, 2046/1.8=70, 787/782=63...(14) QG ARG 48 - HB2 HIS 51 far 0 96 0 - 8.5-11.3 HG12 ILE 100 - HB2 HIS 351 far 0 60 0 - 9.9-71.4 Violated in 0 structures by 0.00 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.7-4.0 4.0=100 QD PHE 50 + HB3 HIS 51 OK 92 95 100 97 4.6-5.8 75/4.0=56, 81/2038=53, 278/2046=52, 2056/1.8=37...(7) QE PHE 92 - HB3 HIS 51 far 0 96 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 2.6-4.4 790/1.8=88, 151/3.0=82, 4.6=82, 4.6/784=49...(12) Violated in 4 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 2.3-3.8 4.0=97, 782/1.8=82, 796/2038=45, 320/4.0=40...(12) H THR 56 - HB3 HIS 351 far 0 90 0 - 5.6-77.8 H THR 56 - HB3 HIS 51 far 0 90 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-3.9 4.0=100 QD PHE 50 + HB2 HIS 51 OK 89 95 98 97 4.2-5.8 75/782=57, 81/2041=53, 278/2051=42, 2052/1.8=37...(7) QE PHE 92 - HB2 HIS 51 far 0 96 0 - 8.0-11.0 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 2.2-3.9 782=98, 784/1.8=82, 796/2041=44, 320/4.0=39...(11) H THR 56 - HB2 HIS 351 far 2 90 3 - 4.3-78.4 H THR 56 - HB2 HIS 51 far 0 90 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 2.7-4.2 790=95, 151/3.0=81, 2054/1.8=76, 4.6/782=50...(12) Violated in 0 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 1.7-2.9 1713=100, 246/2.1=84, 1727/791=70, 1111/1114=50...(21) QB ALA 95 - QB TYR 352 far 0 100 0 - 6.0-28.8 QG ARG 66 - QB TYR 52 far 0 76 0 - 6.6-11.8 QG ARG 48 - QB TYR 52 far 0 100 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QB TYR 52 OK 100 100 100 100 2.2-4.8 1749=100, 252/2.1=96, 240/229=73, 3311/1713=61...(13) QD2 LEU 96 - QB TYR 352 far 5 100 5 - 5.4-29.4 Violated in 2 structures by 0.04 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 2 out of 17 assignments used, quality = 1.00: HD2 PRO 97 + QB TYR 52 OK 99 99 100 100 1.9-4.3 3426/2.1=76, ~241=71, 1.8/3382=67, 1751/1749=64...(18) HA GLU 54 + QB TYR 52 OK 74 85 88 99 5.1-6.4 2184/2.1=68, 2183/229=64, ~2191=44, 3.0/2067=33...(15) HD3 PRO 98 - QB TYR 52 far 13 76 18 - 6.2-8.8 HD2 PRO 97 - QB TYR 352 far 5 99 5 - 5.8-58.0 HA GLU 54 - QB TYR 352 far 4 85 5 - 2.9-56.1 HD3 PRO 98 - QB TYR 352 far 4 76 5 - 2.2-60.8 HD3 PRO 58 - QB TYR 352 far 2 100 3 - 5.7-52.5 HD3 PRO 58 - QB TYR 52 far 2 100 3 - 6.1-8.8 HA2 GLY 94 - QB TYR 352 far 2 73 3 - 4.5-55.1 HA2 GLY 94 - QB TYR 52 far 2 73 3 - 6.3-7.6 HA ARG 48 - QB TYR 52 far 0 78 0 - 7.4-9.9 HD3 PRO 112 - QB TYR 52 far 0 99 0 - 8.0-19.2 HA GLU 113 - QB TYR 52 far 0 93 0 - 8.6-15.7 HA ARG 66 - QB TYR 52 far 0 96 0 - 8.6-13.5 QA GLY 128 - QB TYR 52 far 0 68 0 - 8.6-22.4 HA3 GLY 110 - QB TYR 52 far 0 99 0 - 9.5-20.9 HA VAL 104 - QB TYR 52 far 0 92 0 - 9.9-16.0 Violated in 1 structures by 0.02 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 2 out of 13 assignments used, quality = 0.77: QB ALA 63 + HA GLN 64 OK 59 62 100 95 3.7-3.9 911/2.9=50, 4.9=35, 934/3.6=35, 2321/3.9=25...(14) QB ALA 117 + HA GLU 114 OK 44 59 93 81 2.2-3.8 1296/577=50, 1696/5.4=20, 1693/3874=17, ~1292=15...(8) HB2 LEU 96 - HA TYR 52 far 0 99 0 - 5.3-8.6 QG ARG 108 - HA GLU 414 far 0 65 0 - 5.6-49.5 HB3 LEU 68 - HA GLN 64 far 0 50 0 - 5.7-8.0 HB2 LEU 96 - HA TYR 352 far 0 99 0 - 7.1-75.8 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 7.6-12.9 QB ALA 63 - HA TYR 52 far 0 95 0 - 7.7-9.5 QG ARG 108 - HA GLU 114 far 0 65 0 - 7.9-11.0 QB ALA 117 - HA GLU 414 far 0 59 0 - 8.7-36.9 QB ALA 63 - HA GLU 114 far 0 60 0 - 8.8-22.6 QB ALA 117 - HA TYR 52 far 0 93 0 - 9.0-14.3 HG3 ARG 70 - HA GLU 114 far 0 65 0 - 9.9-28.4 Violated in 4 structures by 0.05 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.3 2.1=100 QD TYR 52 - QB TYR 352 far 0 98 0 - 5.9-39.6 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 QE TYR 52 - QB TYR 352 far 2 100 3 - 3.8-37.9 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.94: QE PHE 50 + QB TYR 52 OK 94 97 98 100 1.7-4.5 60/2.1=99, 262=84, 1723/1713=76, 2071/2.5=55...(14) Violated in 1 structures by 0.08 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.1-2.4 3.4=100 H TYR 52 - QB TYR 352 far 0 100 0 - 7.2-57.3 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 4 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.2-4.0 4.0=100 H GLU 54 + QB TYR 52 OK 87 93 95 99 4.0-5.9 718/5.0=49, 61/2.1=43, ~2184=42, 6.4=37...(14) H GLU 54 - QB TYR 352 far 2 93 3 - 4.7-58.5 H GLU 53 - QB TYR 352 far 0 100 0 - 7.4-58.6 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 4.0-4.8 2.2/41=100, 229/2.5=91, 5.7=60, ~62=52...(13) QE TYR 52 - HA TYR 352 far 0 100 0 - 6.6-54.3 QE TYR 52 - HA GLU 114 far 0 67 0 - 9.0-16.8 QE TYR 52 - HA GLN 64 far 0 69 0 - 9.4-11.5 Violated in 5 structures by 0.01 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 1.7-3.2 3.7=100 QD TYR 52 - HA GLN 64 far 0 59 0 - 8.7-10.8 QD TYR 52 - HA TYR 352 far 0 92 0 - 8.7-56.2 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 8 assignments used, quality = 1.00: QD PHE 50 + HA TYR 52 OK 95 97 100 99 4.0-5.1 2.2/2071=54, ~262=52, ~2065=42, 75/5.9=39...(12) HD2 HIS 51 + HA TYR 52 OK 85 100 88 97 4.0-7.5 69=63, 2089/2084=57, 67/5.4=44, 320/5.9=37...(7) QD PHE 50 + HA GLN 64 OK 59 64 93 100 5.1-6.6 276/3.0=75, 275/3.0=72, 80/2.9=64, ~264=48...(10) QE PHE 92 + HA TYR 52 OK 52 93 85 65 3.2-6.3 109/2068=47, 160/1717=17, 110/978=14, 152/3.0=7 QE PHE 92 - HA GLU 114 far 3 59 5 - 5.9-16.7 QE PHE 92 - HA GLU 414 far 0 59 0 - 6.4-46.0 QE PHE 92 - HA GLN 64 far 0 61 0 - 8.2-10.8 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 9.7-13.7 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 = 0.98: QE PHE 50 + HA TYR 52 OK 96 100 98 99 2.1-3.7 60/41=71, 262/2.5=67, 797/2073=41, 72=29...(12) QE PHE 50 + HA GLN 64 OK 56 69 83 98 4.2-5.7 264/3.0=64, 265/3.0=41, ~276=37, ~275=35...(11) Violated in 1 structures by 0.01 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 3.0=100 H GLN 71 - HA GLN 64 far 0 68 0 - 8.2-9.7 H TYR 52 - HA TYR 352 far 0 100 0 - 9.8-77.8 Violated in 0 structures by 0.00 A. Peak 2073 from c13no.peaks (8.45, 4.10, 59.08 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.2 799=94, 150/41=33, 801/2084=28, 803/5.7=17...(8) H GLU 54 - HA TYR 52 far 2 93 3 - 4.7-6.2 H GLU 54 - HA TYR 352 far 0 93 0 - 7.1-77.4 H GLU 53 - HA GLN 64 far 0 70 0 - 9.1-11.9 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 8 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.7-4.0 1624=98, 1294/2.9=79, 856/868=42, ~1693=39...(11) QG2 THR 56 + HA GLU 53 OK 63 65 100 96 3.9-5.0 ~2101=34, ~2120=32, ~2102=29, 1766/3.3=25...(17) QG2 THR 56 - HA GLU 353 far 0 65 0 - 7.0-49.9 QG2 THR 56 - HA ALA 117 far 0 62 0 - 7.5-14.7 QB ALA 116 - HA GLU 53 far 0 98 0 - 9.0-14.5 QB ALA 116 - HA ALA 417 far 0 96 0 - 9.3-37.3 HG3 GLN 91 - HA GLU 353 far 0 76 0 - 9.6-70.9 QG2 THR 56 - HA ALA 417 far 0 62 0 - 9.7-38.2 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 6 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 353 far 0 97 0 - 7.5-35.8 HB ILE 100 - QG GLU 53 far 0 81 0 - 8.0-12.8 HB3 GLU 53 - QG GLU 353 far 0 100 0 - 8.1-62.1 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 8.9-18.8 HG2 ARG 123 - QG GLU 353 far 0 63 0 - 10.0-53.3 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 55 + QG GLU 53 OK 99 99 100 100 2.4-4.3 1710=98, 1709/2.5=63, 1707/814=41, 5.5/2078=25...(16) QB ALA 55 - QG GLU 353 far 2 99 3 - 3.9-34.3 Violated in 14 structures by 0.18 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.99: QG2 THR 56 + QG GLU 53 OK 99 99 100 100 1.8-3.1 2081/2.5=60, 1766=56, 2082/2.5=49, 818/814=46...(23) QG2 THR 56 - QG GLU 353 far 0 99 0 - 7.8-32.9 HB3 LEU 62 - QG GLU 53 far 0 76 0 - 8.4-11.5 HG3 GLN 91 - QG GLU 53 far 0 96 0 - 8.6-13.3 HG3 GLN 91 - QG GLU 353 far 0 96 0 - 9.8-52.9 Violated in 0 structures by 0.00 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 8 assignments used, quality = 0.00: QG2 ILE 100 + QG GLU 53 far 2 87 3 - 6.2-11.3 HB3 LEU 96 + QG GLU 53 far 0 100 0 - 6.9-10.4 QG2 ILE 100 + QG GLU 353 far 0 87 0 - 7.3-29.6 QG1 VAL 88 + QG GLU 53 far 0 97 0 - 8.8-11.9 QD1 LEU 93 + QG GLU 353 far 0 89 0 - 9.3-28.5 HB3 LEU 96 + QG GLU 353 far 0 100 0 - 9.6-57.9 QD1 LEU 93 + QG GLU 53 far 0 89 0 - 9.8-12.8 QD2 LEU 118 + QG GLU 53 far 0 100 0 - 9.8-15.2 Violated in 20 structures by 2.25 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 7 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.5 2.5=100 HG3 MET 83 - HG2 ARG 78 far 10 76 13 - 2.0-12.5 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 5.4-9.9 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 7.3-12.4 QG GLU 53 - HB3 GLU 353 far 0 100 0 - 8.1-62.1 QG GLU 90 - HG2 ARG 78 far 0 65 0 - 8.2-17.9 HG3 MET 83 - HG2 ARG 378 far 0 76 0 - 9.9-60.0 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.93: QG2 THR 56 + HB3 GLU 53 OK 93 93 100 100 1.9-5.0 2078/2.5=70, 2082/1.8=62, 2.1/2101=60, 818/816=42...(18) ?HB3 LEU 73 - HG2 ARG 78 far 8 63 13 - 4.2-12.1 QG2 THR 56 - HB3 GLU 353 far 0 93 0 - 7.9-51.2 HB3 LEU 62 - HB3 GLU 53 far 0 89 0 - 9.2-15.0 Violated in 16 structures by 0.34 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.93: QG2 THR 56 + HB2 GLU 53 OK 93 93 100 100 2.0-4.6 2081/1.8=78, 2078/2.5=72, 818/815=47, ~2101=46...(21) ?HB3 LEU 73 - QB ARG 70 poor 19 71 78 34 3.5-6.7 1905/2.5=11, 998/2098=10, 2679/1010=6, 1907/8.4=4...(7) HB3 LEU 62 - QB ARG 70 far 0 72 0 - 6.6-13.2 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 8.9-12.6 QG2 THR 56 - HB2 GLU 353 far 0 93 0 - 9.2-50.8 HG3 GLN 91 - HB2 GLU 353 far 0 87 0 - 10.0-72.0 Violated in 3 structures by 0.05 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 7 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 6 43 48 31 3.5-6.7 213/2.5=14, 997/2098=11, 2678/1010=5, 2682/2685=3 QB ALA 63 - QB ARG 70 far 0 86 0 - 5.6-9.2 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 7.0-12.5 QG ARG 108 - QB ARG 70 far 0 72 0 - 8.0-27.0 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 8.9-11.8 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 8.9-12.7 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 5 assignments used, quality = 0.99: HA TYR 52 + QG GLU 53 OK 99 100 100 99 2.9-4.6 2073/801=62, 41/2088=55, 2068/2087=33, 6.2=31...(14) HD2 PRO 58 - QG GLU 53 far 2 98 3 - 4.9-8.7 HA GLN 64 - QG GLU 53 far 0 83 0 - 8.2-10.6 HD2 PRO 58 - QG GLU 353 far 0 98 0 - 9.0-53.9 HA TYR 52 - QG GLU 353 far 0 100 0 - 9.7-59.5 Violated in 4 structures by 0.13 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.18 A): 2 out of 9 assignments used, quality = 1.00: HA GLU 54 + QG GLU 53 OK 100 100 100 100 4.1-5.9 2113/1710=70, 6.1=60, 2183/2087=60, 2186/814=59...(22) HD2 PRO 97 + QG GLU 53 OK 54 99 58 95 5.4-8.1 3426/2088=50, 3423/2087=46, 255/258=45, 789/6.9=32...(8) HA GLU 54 - QG GLU 353 far 2 100 3 - 6.0-57.2 HD3 PRO 58 - QG GLU 53 far 2 97 3 - 4.3-9.1 HD3 PRO 98 - QG GLU 353 far 0 98 0 - 6.9-62.0 HD3 PRO 98 - QG GLU 53 far 0 98 0 - 7.7-11.4 HD2 PRO 97 - QG GLU 353 far 0 99 0 - 8.3-59.2 HA ARG 48 - QG GLU 353 far 0 99 0 - 8.6-53.0 HD3 PRO 58 - QG GLU 353 far 0 97 0 - 9.5-54.3 Violated in 9 structures by 0.17 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.97: HB2 HIS 51 + QG GLU 53 OK 97 100 98 100 4.4-6.4 1.8/2043=90, 2048=83, 2050/2.5=72, 4.0/2089=68...(11) HB2 HIS 51 - QG GLU 353 far 0 100 0 - 7.3-60.6 Violated in 19 structures by 0.69 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + QG GLU 53 OK 99 99 100 100 4.2-5.4 2.2/2088=88, 236/2078=71, 2068/2084=61, 229/6.0=51...(17) QE TYR 52 - QG GLU 353 far 0 99 0 - 7.1-38.9 Violated in 9 structures by 0.14 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + QG GLU 53 OK 99 99 100 100 3.1-4.5 41/2084=70, 2.2/2087=60, 150/801=55, 248/2078=55...(22) QD TYR 52 - QG GLU 353 far 0 99 0 - 8.6-40.6 Violated in 4 structures by 0.04 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.82: HD2 HIS 51 + QG GLU 53 OK 82 100 85 97 2.4-6.4 67/3.3=59, 4.2/258=45, 4.0/2043=45, 4.0/2086=40...(8) QD PHE 50 - QG GLU 53 poor 19 93 20 - 4.7-7.5 QE PHE 92 - QG GLU 53 far 0 97 0 - 6.7-8.0 HD2 HIS 51 - QG GLU 353 far 0 100 0 - 9.2-61.9 QD PHE 50 - QG GLU 353 far 0 93 0 - 10.0-38.8 Violated in 12 structures by 0.46 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 1 out of 3 assignments used, quality = 0.71: QE PHE 50 + QG GLU 53 OK 71 76 98 95 3.2-6.0 797/801=47, 262/6.0=37, 265=29, 60/2088=28...(9) QD PHE 47 - QG GLU 53 far 0 73 0 - 8.1-11.9 HE21 GLN 105 - QG GLU 353 far 0 97 0 - 9.9-55.7 Violated in 12 structures by 0.32 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.98: H THR 56 + QG GLU 53 OK 94 95 100 100 1.7-3.5 814=91, 3.6/1710=61, 815/2.5=59, 2094/2.5=51...(14) H HIS 51 + QG GLU 53 OK 59 100 63 95 4.3-6.2 784/2043=44, 320/2089=42, 782/2086=40, 5.9/2084=29...(9) H THR 56 - QG GLU 353 far 0 95 0 - 6.4-59.7 H ALA 63 - QG GLU 53 far 0 100 0 - 7.8-9.8 H GLU 90 - QG GLU 353 far 0 87 0 - 9.8-52.6 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: HE1 HIS 51 + QG GLU 53 OK 100 100 100 100 2.3-4.0 258=90, 259/2.5=84, 260/2.5=79, 64/3.3=71...(9) H GLN 64 - QG GLU 53 far 0 68 0 - 7.2-9.2 HE1 HIS 51 - QG GLU 353 far 0 100 0 - 9.6-63.7 H LEU 93 - QG GLU 353 far 0 81 0 - 10.0-56.2 Violated in 0 structures by 0.00 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + QG GLU 53 OK 99 100 100 99 1.8-2.9 801=62, 803/2.5=51, 2073/2084=38, 3.0/96=34...(17) H GLU 54 + QG GLU 53 OK 94 97 100 97 3.3-4.6 4.4=48, 718/3.3=46, 4.5/801=29, 2097/2.5=26...(17) H GLU 54 - QG GLU 353 far 0 97 0 - 6.6-59.6 H GLU 53 - QG GLU 353 far 0 100 0 - 9.3-59.6 Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 1 out of 6 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 2.3-4.6 816=85, 815/1.8=77, 814/2.5=71, 4.0/2081=65...(14) H HIS 51 - HB3 GLU 53 far 10 97 10 - 5.6-8.8 H THR 56 - HB3 GLU 353 far 2 85 3 - 6.3-81.6 H ALA 63 - HB3 GLU 53 far 0 99 0 - 7.8-13.3 H GLU 90 - HG2 ARG 78 far 0 71 0 - 8.5-17.3 H GLU 90 - HG2 ARG 378 far 0 71 0 - 9.7-64.1 Violated in 0 structures by 0.00 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + HB3 GLU 53 OK 98 99 100 99 2.1-3.7 3.9=81, 801/2.5=53, 2097/1.8=40, 2073/5.7=24...(13) H GLU 54 + HB3 GLU 53 OK 86 89 100 97 3.4-4.4 718/3.0=52, 4.7=47, 2097/1.8=35, 4.5/803=33...(14) H GLU 54 - HB3 GLU 353 far 0 89 0 - 6.1-80.7 H GLU 53 - HB3 GLU 353 far 0 99 0 - 9.2-81.5 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 1.9-4.2 815=94, 814/2.5=82, 816/1.8=79, 1707/1709=77...(15) H HIS 51 - HB2 GLU 53 far 0 100 0 - 7.0-9.0 H ALA 63 - QB ARG 70 far 0 86 0 - 7.3-11.5 H THR 56 - HB2 GLU 353 far 0 99 0 - 7.8-81.5 H GLU 90 - QB ARG 70 far 0 58 0 - 8.1-13.5 H ALA 63 - HB2 GLU 53 far 0 100 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 2 out of 5 assignments used, quality = 1.00: H GLU 53 + HB2 GLU 53 OK 98 99 100 98 3.1-3.8 3.9=75, 803/1.8=63, 801/2.5=51, 2073/5.7=22...(12) H GLU 54 + HB2 GLU 53 OK 84 89 100 95 2.6-3.9 718/3.0=50, 4.7=43, 2095/1.8=33, 2093/2.5=30...(14) H GLU 54 - HB2 GLU 353 far 0 89 0 - 6.4-81.6 H ARG 44 - QB ARG 70 far 0 46 0 - 8.1-10.5 H GLU 53 - HB2 GLU 353 far 0 99 0 - 8.4-81.2 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 = 0.84: H ARG 74 + QB ARG 70 OK 67 74 93 98 2.8-5.6 2610/2.5=57, 997/2.5=46, 3659/2.5=36, 2605/3.3=35...(16) H GLN 71 + QB ARG 70 OK 53 53 100 99 2.2-3.6 4.0=82, 285/2.5=40, 4.6/989=34, 274/3.3=29...(20) Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 6 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.8-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 86 89 100 97 2.1-2.2 718=87, 2097/3.0=23, 2095/3.0=23, 2093/3.3=23...(13) H GLU 54 - HA GLU 353 far 2 89 3 - 4.2-81.4 H GLU 53 - HA GLU 353 far 0 99 0 - 7.9-80.2 H GLU 54 - HA ALA 117 far 0 85 0 - 8.5-18.2 H GLU 53 - HA ALA 117 far 0 97 0 - 9.4-16.1 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 5 assignments used, quality = 0.97: HB3 GLU 53 + HB THR 56 OK 97 97 100 100 2.4-4.9 2081/2.1=80, 1.8/2102=69, ~2078=53, 3.9/2120=51...(19) QB ARG 48 - HB THR 356 far 0 85 0 - 7.0-52.4 HB3 GLU 53 - HB THR 356 far 0 97 0 - 8.2-83.0 HB ILE 100 - HB THR 56 far 0 95 0 - 8.6-16.0 HG2 ARG 123 - HB THR 56 far 0 83 0 - 9.1-21.7 Violated in 6 structures by 0.05 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 2 out of 7 assignments used, quality = 0.80: HB2 GLU 53 + HB THR 56 OK 74 78 95 100 1.8-5.0 1.8/2101=62, 2582/2.1=48, ~2081=48, 815/4.0=43...(18) HB3 GLU 60 + HB THR 56 OK 22 98 23 100 3.4-6.5 2233/2.1=74, 3.0/2104=57, 3.0/2105=55, ~2465=51...(20) QB GLU 54 - HB THR 356 far 0 78 0 - 6.0-59.0 QB GLU 54 - HB THR 56 far 0 78 0 - 6.4-7.5 QB ARG 123 - HB THR 56 far 0 78 0 - 8.8-18.2 QB ARG 123 - HB THR 356 far 0 78 0 - 9.8-54.0 HB2 GLU 53 - HB THR 356 far 0 78 0 - 9.9-82.2 Violated in 1 structures by 0.04 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 2 out of 6 assignments used, quality = 1.00: QG GLU 53 + HB THR 56 OK 100 100 100 100 1.6-4.0 2078/2.1=72, 2.5/2101=54, 2.5/2102=50, 814/4.0=44...(21) HB2 GLU 60 + HB THR 56 OK 68 78 88 100 3.4-5.8 2236/2.1=58, 3.0/2104=56, 3.0/2105=53, ~2233=50...(21) HB3 GLN 64 - HB THR 56 far 0 99 0 - 6.6-9.6 QG GLU 90 - HB THR 356 far 0 99 0 - 7.4-52.5 QG GLU 53 - HB THR 356 far 0 100 0 - 8.5-61.2 QB GLU 67 - HB THR 56 far 0 68 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 60 + HB THR 56 OK 100 100 100 100 2.6-4.3 2231/2.1=79, ~1765=57, ~2229=56, ~2233=40...(19) HB2 PRO 58 - HB THR 56 far 0 92 0 - 8.1-10.1 Violated in 1 structures by 0.00 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.90: HG3 GLU 60 + HB THR 56 OK 90 95 95 100 1.9-5.5 1765/2.1=83, ~2231=58, 824/4.3=43, ~2233=42...(18) QG GLU 99 - HB THR 56 far 0 60 0 - 8.1-16.5 HB2 PRO 58 - HB THR 56 far 0 68 0 - 8.1-10.1 Violated in 11 structures by 0.21 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 3.9-4.1 4.6=81, 1707/3.0=76, 826/3.6=61, 5.5/111=42...(14) QB ALA 55 - HA THR 356 far 0 100 0 - 7.9-52.2 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 5 assignments used, quality = 1.00: QG GLU 53 + HA THR 56 OK 100 100 100 100 3.4-5.0 2078/3.2=71, 814/3.0=70, 1710/2106=62, 2103/110=48...(22) HB2 GLU 60 + HA THR 56 OK 78 78 100 100 3.0-4.6 2236/3.2=57, 3.0/2108=56, ~2233=49, 1.8/2109=36...(16) QG GLU 90 - HA THR 356 far 2 99 3 - 5.5-53.0 QG GLU 53 - HA THR 356 far 0 100 0 - 7.7-60.3 HB3 GLN 64 - HA THR 56 far 0 99 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 60 + HA THR 56 OK 100 100 100 100 3.0-5.5 2229/3.2=83, 2105/110=63, 824/3.6=62, ~2231=59...(18) HB2 LEU 87 - HA THR 356 far 0 78 0 - 9.0-66.1 QG GLU 99 - HA THR 56 far 0 97 0 - 9.6-17.2 Violated in 5 structures by 0.06 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 2 out of 7 assignments used, quality = 0.99: HB3 GLU 60 + HA THR 56 OK 95 95 100 100 3.6-5.4 2233/3.2=79, 3.0/2108=67, ~2465=59, ~2236=59...(18) HB2 GLU 53 + HA THR 56 OK 80 87 93 100 3.9-6.8 815/3.0=79, 2102/110=70, 2582/3.2=59, ~2081=56...(19) QB GLU 54 - HA THR 56 far 0 68 0 - 6.7-7.3 QB GLU 54 - HA THR 356 far 0 68 0 - 7.7-60.5 QB ARG 123 - HA THR 56 far 0 87 0 - 8.0-19.2 QB ARG 123 - HA THR 356 far 0 87 0 - 8.6-55.5 HB2 GLU 53 - HA THR 356 far 0 87 0 - 9.8-82.2 Violated in 0 structures by 0.00 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 2 assignments used, quality = 0.00: HG2 ARG 123 + HA THR 56 far 0 89 0 - 8.2-20.9 HG2 GLN 91 + HA THR 356 far 0 100 0 - 9.1-70.7 Violated in 20 structures by 8.18 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 1 out of 4 assignments used, quality = 0.39: HA GLU 54 + HA THR 56 OK 39 97 40 99 6.1-6.6 813/3.0=65, 2185/3.6=56, 4.8/2106=53, 2117/5.4=40...(10) HD3 PRO 58 - HA THR 56 far 2 68 3 - 2.3-7.1 HA ARG 48 - HA THR 356 far 0 99 0 - 6.9-70.7 HD2 PRO 97 - HA THR 56 far 0 76 0 - 8.5-12.2 Violated in 20 structures by 1.56 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 61 + QB ALA 55 far 0 100 0 - 5.7-7.3 QB ALA 61 + QB ALA 355 far 0 100 0 - 6.7-23.2 HB2 ARG 124 + QB ALA 355 far 0 100 0 - 9.4-46.8 HG LEU 96 + QB ALA 55 far 0 83 0 - 9.6-12.1 Violated in 20 structures by 3.13 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.63 A): 1 out of 9 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.9-5.0 4.8=92, 2117/2.1=72, 813/1707=55, 2185/826=50...(19) HA ARG 48 - QB ALA 355 far 2 100 3 - 4.4-43.5 HD3 PRO 58 - QB ALA 55 far 2 90 3 - 4.7-8.3 HA GLU 54 - QB ALA 355 far 0 100 0 - 7.0-51.5 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 7.6-12.4 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 7.7-9.7 HD2 PRO 97 - QB ALA 355 far 0 95 0 - 8.2-51.2 QA GLY 128 - QB ALA 55 far 0 99 0 - 8.5-26.9 HD3 PRO 98 - QB ALA 355 far 0 100 0 - 9.5-54.9 Violated in 20 structures by 0.35 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.82: QG2 THR 56 + HA ALA 55 OK 82 85 98 99 4.9-5.7 818/3.6=59, 812/3.0=59, 4.2/2124=42, 5.8=41...(15) QG2 THR 56 - HA ALA 355 far 0 85 0 - 6.3-48.0 HG3 GLN 91 - HA ALA 355 far 0 76 0 - 6.7-73.6 Violated in 20 structures by 1.18 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: QB GLU 54 + HA ALA 55 OK 100 100 100 100 3.9-4.7 4.8=87, 808/3.0=79, 2.5/2117=66, ~809=50...(10) QB GLU 54 - HA ALA 355 far 0 100 0 - 6.9-63.8 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 7.6-9.4 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 7.6-12.3 HB3 PRO 97 - HA ALA 355 far 0 83 0 - 8.9-83.4 Violated in 6 structures by 0.02 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 61 + HA ALA 355 far 0 60 0 - 6.8-46.0 QB ALA 61 + HA ALA 55 far 0 60 0 - 7.0-8.8 HB3 GLU 125 + HA ALA 55 far 0 95 0 - 7.2-26.9 HB2 ARG 124 + HA ALA 355 far 0 71 0 - 8.8-76.9 HB2 LEU 65 + HA ALA 355 far 0 73 0 - 8.9-69.2 QB ARG 46 + HA ALA 355 far 0 100 0 - 9.1-48.6 HG LEU 122 + HA ALA 55 far 0 96 0 - 9.7-21.7 Violated in 20 structures by 2.61 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 54 + HA ALA 55 OK 100 100 100 100 4.7-4.8 2113/2.1=77, 2.5/2115=74, 5.3=70, 813/3.6=57...(16) HA ARG 48 - HA ALA 355 far 2 100 3 - 3.3-71.6 HD3 PRO 58 - HA ALA 55 far 2 90 3 - 4.9-8.2 HA GLU 54 - HA ALA 355 far 0 100 0 - 8.2-82.1 HD2 PRO 97 - HA ALA 355 far 0 95 0 - 8.6-80.9 QA GLY 128 - HA ALA 55 far 0 99 0 - 8.6-30.6 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 9.0-11.1 HD3 PRO 98 - HA ALA 55 far 0 100 0 - 9.2-15.6 Violated in 8 structures by 0.02 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 2 out of 3 assignments used, quality = 0.77: H GLY 57 + HB THR 56 OK 63 63 100 100 3.3-4.2 4.3=86, 3.6/110=78, 827/2.1=47, 4.6/2119=44...(14) HE21 GLN 64 + HB THR 56 OK 39 99 40 99 4.0-6.6 919/2.1=61, 1.7/184=53, 914/2105=48, ~1770=46...(10) HE21 GLN 59 - HB THR 56 far 0 68 0 - 7.7-13.9 Violated in 1 structures by 0.00 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.2-2.7 3.0/110=82, 4.0=81, 1773/2.1=65, ~111=36...(13) H ALA 63 - HB THR 56 far 0 99 0 - 6.7-9.7 H HIS 51 - HB THR 56 far 0 98 0 - 6.8-9.8 H THR 56 - HB THR 356 far 0 87 0 - 9.7-79.3 H HIS 51 - HB THR 356 far 0 98 0 - 10.0-77.2 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 3 assignments used, quality = 0.82: H GLU 53 + HB THR 56 OK 82 83 100 98 1.9-5.9 3.9/2101=60, 3.9/2102=52, 4.6/44=45, 4.5/2103=35...(15) H GLN 59 - HB THR 56 far 2 78 3 - 5.6-9.1 H GLU 53 - HB THR 356 far 0 83 0 - 9.8-80.3 Violated in 1 structures by 0.05 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.2-3.5 3.6=100 HE21 GLN 64 - HA THR 56 far 0 92 0 - 5.2-7.4 HE21 GLN 59 - HA THR 56 far 0 85 0 - 6.2-13.1 H ALA 95 - HA THR 356 far 0 76 0 - 9.1-75.0 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 5 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.9-2.9 3.0=100 H HIS 51 - HA THR 356 far 0 100 0 - 7.9-76.2 H GLU 90 - HA THR 356 far 0 65 0 - 8.0-71.1 H ALA 63 - HA THR 56 far 0 99 0 - 8.1-9.8 H HIS 51 - HA THR 56 far 0 100 0 - 8.6-11.5 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 3.4-4.6 826/2.1=75, 4.2/2114=60, 6.6=39, 825/5.9=30...(13) H ALA 95 - HA ALA 355 far 0 85 0 - 7.8-77.2 H GLY 57 - HA ALA 355 far 0 81 0 - 8.8-80.7 HE21 GLN 59 - HA ALA 55 far 0 76 0 - 9.1-14.8 Violated in 0 structures by 0.00 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.4-3.5 3.6=100 H HIS 51 - HA ALA 355 far 0 96 0 - 5.6-75.1 H THR 56 - HA ALA 355 far 0 100 0 - 7.3-80.7 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.9 3.0=100 H ALA 55 - HA ALA 355 far 0 99 0 - 6.9-82.3 H ASP 120 - HA ALA 55 far 0 90 0 - 8.0-19.5 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 1 out of 8 assignments used, quality = 1.00: H GLY 57 + HA2 GLY 57 OK 100 100 100 100 2.3-2.4 2.9=100 HE21 GLN 59 - HA2 GLY 57 far 12 100 13 - 4.0-9.4 H ALA 95 - HA2 GLY 357 far 2 100 3 - 4.6-71.5 HE21 GLN 101 - HA2 GLY 357 far 0 100 0 - 6.2-80.5 H LEU 122 - HA2 GLY 57 far 0 60 0 - 7.8-18.7 H LEU 122 - HA2 GLY 357 far 0 60 0 - 8.4-72.0 H ALA 95 - HA2 GLY 57 far 0 100 0 - 8.5-13.0 HE21 GLN 101 - HA2 GLY 57 far 0 100 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 1 out of 9 assignments used, quality = 0.99: H GLY 57 + HA3 GLY 57 OK 99 99 100 100 2.3-2.9 2.9=100 HE21 GLN 59 - HA3 GLY 57 poor 20 100 20 - 3.0-8.9 H ALA 95 - HA3 GLY 357 far 0 98 0 - 5.8-71.6 HE21 GLN 64 - HA3 GLY 57 far 0 60 0 - 6.6-8.7 HE21 GLN 101 - HA3 GLY 357 far 0 100 0 - 7.4-80.6 H ALA 95 - HA3 GLY 57 far 0 98 0 - 8.5-13.7 HE21 GLN 101 - HA3 GLY 57 far 0 100 0 - 8.7-15.3 H LEU 122 - HA3 GLY 357 far 0 78 0 - 8.7-71.4 H LEU 122 - HA3 GLY 57 far 0 78 0 - 8.8-19.8 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 2 out of 6 assignments used, quality = 0.68: H GLN 59 + HA3 GLY 57 OK 59 60 100 98 3.6-4.5 170/1.8=55, 6.5=50, 5.6/2147=49, 834/3.7=45...(12) H GLU 53 + HA3 GLY 57 OK 22 95 33 70 1.6-7.3 2120/5.7=43, 159/2.9=29, 2130/1.8=18, 1775/5.7=10 H GLU 54 - HA3 GLY 57 far 2 73 3 - 4.6-8.1 H GLU 53 - HA3 GLY 357 far 0 95 0 - 9.1-74.7 H GLY 127 - HA3 GLY 57 far 0 60 0 - 9.8-29.9 H GLU 54 - HA3 GLY 357 far 0 73 0 - 9.8-78.5 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 3 out of 6 assignments used, quality = 0.77: H GLN 59 + HA2 GLY 57 OK 57 60 100 96 4.4-5.1 170=55, 2129/1.8=50, 832/3.7=42, 834/3.7=39...(7) H GLU 54 + HA2 GLY 57 OK 30 73 58 71 5.3-6.9 ~2185=34, 159/2.9=26, ~821=22, ~822=17 H GLU 53 + HA2 GLY 57 OK 22 95 38 63 1.9-6.8 2120/5.7=35, 159/2.9=24, 2129/1.8=18, 1775/5.7=8 H GLU 53 - HA2 GLY 357 far 0 95 0 - 7.8-74.3 H GLU 54 - HA2 GLY 357 far 0 73 0 - 8.4-78.1 H GLY 127 - HA2 GLY 57 far 0 60 0 - 9.8-28.8 Violated in 2 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.86: QG2 VAL 119 + HB2 PRO 58 OK 86 99 88 100 2.2-10.1 2140/1.8=77, 2156/3.0=59, 2.1/2133=59, 238/230=55...(22) QG2 VAL 119 - HB2 PRO 358 far 10 99 10 - 2.6-42.2 HG LEU 65 - HB2 PRO 58 far 0 100 0 - 8.2-11.2 Violated in 6 structures by 0.95 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 116 + HB2 PRO 58 OK 90 100 90 100 1.6-14.4 2138/1.8=87, 2.1/2136=69, 1625/2.3=60, 176/168=54...(27) QB ALA 116 - HB2 PRO 358 far 10 100 10 - 1.7-40.5 Violated in 2 structures by 0.96 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.90: QG1 VAL 119 + HB2 PRO 58 OK 90 100 90 100 2.2-10.0 2.1/2131=86, 2139/1.8=80, 174/168=75, 163/156=65...(23) QG1 VAL 119 - HB2 PRO 358 far 10 100 10 - 2.7-42.8 QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 6.8-10.9 Violated in 2 structures by 0.62 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 1 out of 13 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HA GLU 113 - HB2 PRO 58 far 11 87 13 - 5.1-21.2 HA GLU 54 - HB2 PRO 58 far 5 92 5 - 5.7-8.8 HD2 PRO 97 - HB2 PRO 58 far 2 100 3 - 4.3-9.9 HA GLU 113 - HB2 PRO 358 far 2 87 3 - 5.7-66.3 HA2 GLY 94 - HB2 PRO 358 far 2 63 3 - 5.3-68.5 HD3 PRO 98 - HB2 PRO 358 far 0 85 0 - 6.8-76.7 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 7.7-16.3 HD3 PRO 112 - HB2 PRO 58 far 0 97 0 - 7.8-19.2 HD2 PRO 97 - HB2 PRO 358 far 0 100 0 - 8.1-72.0 HA3 GLY 110 - HB2 PRO 58 far 0 100 0 - 8.7-20.3 HA VAL 104 - HB2 PRO 358 far 0 85 0 - 9.6-69.9 HD3 PRO 112 - HB2 PRO 358 far 0 97 0 - 9.8-62.5 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.97: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-3.9 3.0=100 HA GLU 114 - HB2 PRO 58 far 2 93 3 - 5.9-20.8 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 7.1-9.1 HA GLU 114 - HB2 PRO 358 far 0 93 0 - 7.7-65.0 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 8.0-11.4 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 8 assignments used, quality = 0.90: HA ALA 116 + HB2 PRO 58 OK 90 100 90 100 1.4-15.7 2.1/2132=76, 117/168=65, ~2138=60, 1759/2131=45...(24) HA ALA 116 - HB2 PRO 358 far 10 100 10 - 1.7-70.0 HA ALA 115 - HB2 PRO 58 far 10 96 10 - 4.3-16.6 HD2 PRO 98 - HB2 PRO 358 far 2 65 3 - 5.4-76.1 HA ALA 115 - HB2 PRO 358 far 0 96 0 - 6.2-69.4 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 7.9-11.3 HA LEU 89 - HB2 PRO 358 far 0 97 0 - 8.4-63.8 HD2 PRO 98 - HB2 PRO 58 far 0 65 0 - 9.7-15.2 Violated in 2 structures by 1.09 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 9 assignments used, quality = 0.00: HA PRO 98 + HB2 PRO 358 far 2 100 3 - 4.4-76.1 HA ARG 103 + HB2 PRO 358 far 0 78 0 - 6.7-71.9 HA ARG 103 + HB2 PRO 58 far 0 78 0 - 8.1-15.2 HD2 PRO 112 + HB2 PRO 58 far 0 65 0 - 8.3-20.6 HA GLU 99 + HB2 PRO 358 far 0 98 0 - 9.3-77.9 HA ALA 102 + HB2 PRO 58 far 0 63 0 - 9.4-16.2 HA GLU 99 + HB2 PRO 58 far 0 98 0 - 9.7-17.5 HA PRO 98 + HB2 PRO 58 far 0 100 0 - 9.8-15.2 HD2 PRO 112 + HB2 PRO 358 far 0 65 0 - 9.9-63.8 Violated in 20 structures by 4.34 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.87: QB ALA 116 + HB3 PRO 58 OK 87 99 88 100 1.6-14.7 2132/1.8=59, 1620=46, 1625/2.3=45, 1621/2.3=42...(26) QB ALA 116 - HB3 PRO 358 far 10 99 10 - 2.3-41.4 QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 5.8-6.4 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 9.7-15.0 Violated in 14 structures by 1.18 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.88: QG1 VAL 119 + HB3 PRO 58 OK 88 98 90 100 1.9-10.1 2.1/2140=81, 2133/1.8=67, 174/170=62, ~2131=56...(22) QG1 VAL 119 - HB3 PRO 358 far 10 98 10 - 2.3-43.3 QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 7.5-11.2 Violated in 5 structures by 0.65 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.86: QG2 VAL 119 + HB3 PRO 58 OK 86 99 88 100 1.6-11.0 2131/1.8=74, 2.1/2139=64, 2156/3.0=58, 2145/3.0=51...(23) QG2 VAL 119 - HB3 PRO 358 far 10 99 10 - 2.5-43.1 HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.5-11.3 Violated in 4 structures by 0.86 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 1 out of 14 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 far 12 100 13 - 4.6-8.7 HA GLU 113 - HB3 PRO 58 far 4 87 5 - 4.4-20.7 HA GLU 54 - HB3 PRO 58 far 2 92 3 - 5.6-7.7 HD3 PRO 98 - HB3 PRO 358 far 2 85 3 - 5.4-76.7 HA2 GLY 94 - HB3 PRO 358 far 2 63 3 - 3.9-69.2 HD2 PRO 97 - HB3 PRO 358 far 0 100 0 - 6.3-72.2 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 7.2-15.2 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 7.3-67.2 HD3 PRO 112 - HB3 PRO 58 far 0 97 0 - 8.5-18.4 HA3 GLY 110 - HB3 PRO 58 far 0 100 0 - 9.1-19.6 HD3 PRO 112 - HB3 PRO 358 far 0 97 0 - 9.7-62.9 HA VAL 104 - HB3 PRO 358 far 0 85 0 - 9.8-71.0 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 10.0-13.8 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 5 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HA TYR 52 - HB3 PRO 58 far 0 100 0 - 6.1-9.3 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 6.2-20.2 HA GLU 114 - HB3 PRO 358 far 0 98 0 - 7.7-66.1 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 1 out of 12 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.9 3.0=100 QB GLN 59 - HD2 PRO 58 poor 16 63 25 - 4.7-6.1 HG3 PRO 97 - HD2 PRO 58 far 4 87 5 - 5.1-9.8 HB2 GLU 125 - HD2 PRO 58 far 0 76 0 - 6.1-23.1 HG3 GLN 101 - HD2 PRO 358 far 0 60 0 - 6.4-75.3 HG3 PRO 97 - HD2 PRO 358 far 0 87 0 - 7.2-75.2 HB2 GLN 101 - HD2 PRO 358 far 0 71 0 - 7.7-73.7 HG3 PRO 98 - HD2 PRO 358 far 0 83 0 - 8.4-79.7 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 8.5-14.1 HG3 GLN 101 - HD2 PRO 58 far 0 60 0 - 8.7-15.9 HB2 PRO 112 - HD2 PRO 58 far 0 90 0 - 9.2-16.5 QB GLN 105 - HD2 PRO 58 far 0 95 0 - 9.7-16.5 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 5 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 5.9-9.0 HG2 GLN 101 - HD2 PRO 358 far 0 73 0 - 6.3-75.2 HB2 PRO 98 - HD2 PRO 358 far 0 100 0 - 7.4-78.6 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 7.7-14.3 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.84: QG2 VAL 119 + HD2 PRO 58 OK 84 99 85 100 1.9-10.4 2156/1.8=86, 2140/3.0=73, 2131/3.0=72, 1760=55...(16) QG2 VAL 119 - HD2 PRO 358 far 10 99 10 - 2.0-44.5 QD2 LEU 87 - HD2 PRO 358 far 0 71 0 - 9.3-33.9 Violated in 6 structures by 0.96 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 12 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD2 PRO 58 poor 14 92 35 43 3.5-5.6 2185/4.8=17, 2183/2180=15, 2186/7.6=7, 1758/2145=6...(6) HA2 GLY 94 - HD2 PRO 358 far 2 63 3 - 2.0-72.1 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 5.2-8.9 HD2 PRO 97 - HD2 PRO 358 far 0 100 0 - 5.6-73.3 HD3 PRO 98 - HD2 PRO 358 far 0 85 0 - 6.7-77.6 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 8.0-18.9 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 8.1-15.1 HD3 PRO 112 - HD2 PRO 58 far 0 97 0 - 9.0-16.5 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 9.3-68.1 HD3 PRO 98 - HD2 PRO 58 far 0 85 0 - 9.8-14.2 HA ARG 48 - HD2 PRO 358 far 0 87 0 - 9.8-63.9 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 7 assignments used, quality = 0.89: HA3 GLY 57 + HD2 PRO 58 OK 89 90 100 99 2.5-3.5 3.7=98, 831/832=19, ~821=15, 845/846=7 HA ALA 117 - HD2 PRO 58 far 7 89 8 - 4.4-17.1 HA THR 56 - HD2 PRO 58 far 2 60 3 - 4.0-7.5 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 5.5-9.0 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 5.6-8.4 HA ALA 117 - HD2 PRO 358 far 0 89 0 - 6.3-69.0 HA GLU 53 - HD2 PRO 358 far 0 98 0 - 9.0-74.9 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: HA2 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.3-2.6 3.7=100 HA PRO 126 - HD2 PRO 58 far 0 99 0 - 8.9-26.1 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 125 - HD2 PRO 58 far 0 87 0 - 8.9-23.9 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 5 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 - 5.6-9.5 HA GLU 114 - HD3 PRO 58 far 0 98 0 - 7.3-20.0 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 8.3-71.1 HA GLU 85 - HD3 PRO 358 far 0 76 0 - 9.0-62.9 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HA2 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.4-2.7 3.7=100 HA PRO 126 - HD3 PRO 58 far 0 99 0 - 9.0-27.3 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 3 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 - 8.3-25.0 HA GLU 125 - HD3 PRO 358 far 0 87 0 - 9.8-73.4 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 11 assignments used, quality = 0.99: 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 69 76 98 94 3.9-4.7 3.3/834=43, ~832=28, 4.0/859=27, 4.0/2162=27...(13) HB2 GLU 125 - HD3 PRO 58 far 0 63 0 - 5.3-24.8 HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 6.7-11.5 QB GLU 114 - HD3 PRO 58 far 0 65 0 - 8.5-17.1 HB2 GLN 101 - HD3 PRO 358 far 0 57 0 - 8.7-74.2 HG3 PRO 97 - HD3 PRO 358 far 0 95 0 - 8.9-75.5 HB2 PRO 112 - HD3 PRO 58 far 0 97 0 - 9.3-17.0 HG3 PRO 98 - HD3 PRO 358 far 0 92 0 - 9.7-80.1 HB2 GLN 101 - HD3 PRO 58 far 0 57 0 - 9.9-15.8 HB2 PRO 112 - HD3 PRO 358 far 0 97 0 - 10.0-66.2 Violated in 16 structures by 0.09 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 2 out of 9 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 + HD3 PRO 58 OK 51 99 53 98 3.7-14.1 2.1/2156=50, ~2145=30, 995/1.8=28, 126/3.0=27...(16) HB VAL 119 - HD3 PRO 358 far 5 99 5 - 4.4-74.3 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 5.5-9.0 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 6.9-11.5 HB2 LEU 89 - HD3 PRO 358 far 0 100 0 - 6.9-67.7 HG2 PRO 97 - HD3 PRO 358 far 0 83 0 - 8.5-76.0 QG GLU 54 - HD3 PRO 358 far 0 100 0 - 8.7-59.2 HB2 GLN 64 - HD3 PRO 58 far 0 85 0 - 9.7-13.1 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 6 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 GLU 60 - HD3 PRO 58 far 2 99 3 - 5.0-8.1 HG2 GLN 101 - HD3 PRO 358 far 0 73 0 - 7.7-75.6 HB2 PRO 98 - HD3 PRO 358 far 0 100 0 - 8.3-78.9 HG2 GLN 101 - HD3 PRO 58 far 0 73 0 - 9.4-14.7 HG2 GLU 85 - HD3 PRO 358 far 0 99 0 - 9.8-61.9 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 4 assignments used, quality = 0.81: QG2 VAL 119 + HD3 PRO 58 OK 81 99 83 100 3.3-11.6 2145/1.8=67, 2140/3.0=63, 2131/3.0=62, 250/2161=40...(18) QG2 VAL 119 - HD3 PRO 358 far 10 99 10 - 3.3-44.6 QD2 LEU 87 - HD3 PRO 358 far 0 71 0 - 8.0-34.3 HG LEU 65 - HD3 PRO 58 far 0 100 0 - 9.6-13.5 Violated in 8 structures by 1.33 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 15 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-3.0 2.3=100 HA2 GLY 94 - HG2 PRO 358 far 2 63 3 - 3.9-70.2 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 5.9-10.7 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 6.1-8.5 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 6.1-20.8 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 6.8-16.2 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 7.1-66.4 HA ARG 66 - HG2 PRO 340 far 0 89 0 - 7.3-56.1 HD3 PRO 98 - HG2 PRO 358 far 0 85 0 - 8.2-75.8 HD3 PRO 112 - HG2 PRO 58 far 0 97 0 - 8.2-17.6 HD2 PRO 97 - HG2 PRO 358 far 0 100 0 - 8.3-71.5 HA ARG 48 - HG2 PRO 340 far 0 85 0 - 8.3-59.9 QA GLY 128 - HG2 PRO 58 far 0 78 0 - 9.7-25.7 HA VAL 104 - HG2 PRO 358 far 0 85 0 - 10.0-72.6 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 1 out of 9 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 340 far 1 58 3 - 3.1-63.0 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 5.3-20.6 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 7.5-10.4 HA LEU 68 - HG2 PRO 40 far 0 58 0 - 8.2-13.8 HA GLU 114 - HG2 PRO 358 far 0 98 0 - 8.4-67.6 HA ALA 63 - HG2 PRO 58 far 0 100 0 - 9.1-12.2 HA GLN 64 - HG2 PRO 340 far 0 71 0 - 9.8-60.8 HA GLU 85 - HG2 PRO 358 far 0 76 0 - 9.9-60.6 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 3 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 - 9.5-22.6 HA GLU 125 - HG2 PRO 358 far 0 95 0 - 10.0-74.3 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 2 assignments used, quality = 0.96: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 3.6-5.2 230/3.0=85, 2.2/2161=84, 46/3.6=84, 2180/1.8=75...(15) QE TYR 52 - HD3 PRO 358 far 0 96 0 - 9.3-54.2 Violated in 1 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.20: QD TYR 52 + HD3 PRO 58 OK 20 90 23 100 4.8-7.2 2.2/2160=65, 42/3.6=65, 250/2156=58, ~230=51...(16) QD TYR 52 - HD3 PRO 358 far 0 90 0 - 7.3-52.9 Violated in 20 structures by 1.72 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.80: HE22 GLN 59 + HD3 PRO 58 OK 80 81 100 99 2.3-6.0 164/834=60, 866=60, ~846=44, 1.7/2163=37...(13) H LEU 96 - HD3 PRO 358 far 3 100 3 - 5.0-71.3 QD PHE 92 - HD3 PRO 358 far 0 89 0 - 7.1-50.8 QD PHE 92 - HD3 PRO 58 far 0 89 0 - 7.4-8.7 H LEU 96 - HD3 PRO 58 far 0 100 0 - 9.5-12.3 Violated in 1 structures by 0.05 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 8 assignments used, quality = 0.99: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 2.3-4.8 4.8=100 HE21 GLN 59 + HD3 PRO 58 OK 79 99 80 100 2.1-6.9 1.7/2162=78, 163/834=61, 846/1.8=54, 848/3.0=43...(15) H ALA 95 - HD3 PRO 358 far 5 96 5 - 5.4-70.0 HE21 GLN 101 - HD3 PRO 358 far 2 100 3 - 5.5-79.0 H LEU 122 - HD3 PRO 358 far 0 85 0 - 6.7-71.5 H LEU 122 - HD3 PRO 58 far 0 85 0 - 6.9-18.5 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 8.4-9.9 HE21 GLN 101 - HD3 PRO 58 far 0 100 0 - 8.7-14.0 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 7 assignments used, quality = 0.89: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.7-3.0 834=89, 832/1.8=87, 836/2.3=86, 170/3.7=56...(16) H ALA 116 - HD3 PRO 58 far 0 100 0 - 6.7-16.5 H LEU 89 - HD3 PRO 358 far 0 100 0 - 6.8-65.5 H ALA 116 - HD3 PRO 358 far 0 100 0 - 7.5-70.4 H GLN 101 - HD3 PRO 58 far 0 97 0 - 8.5-13.7 H GLN 101 - HD3 PRO 358 far 0 97 0 - 9.2-76.0 H GLY 127 - HD3 PRO 58 far 0 89 0 - 9.4-28.1 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 2 out of 12 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 97 100 98 99 2.0-4.5 866/2.3=64, 164/5.0=46, 867/5.9=42, ~846=39...(10) HZ PHE 92 + HG3 PRO 58 OK 87 87 100 100 3.7-5.7 170/2.3=84, 168/2.3=84, ~156=61, 116/3.8=59...(9) QD PHE 92 - HG3 PRO 58 far 7 99 8 - 6.5-7.9 H LEU 96 - HG2 PRO 398 far 2 41 5 - 3.8-80.7 H LEU 96 - HG3 PRO 358 far 2 71 3 - 4.0-69.1 QD PHE 92 - HG2 PRO 398 far 2 65 3 - 3.8-60.0 HZ PHE 92 - HG2 PRO 398 far 1 53 3 - 6.1-78.7 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 6.9-16.3 QD PHE 92 - HG3 PRO 358 far 0 99 0 - 7.6-48.9 H PHE 50 - HG2 PRO 398 far 0 58 0 - 8.3-74.1 H LEU 96 - HG2 PRO 98 far 0 41 0 - 8.8-10.2 H LEU 96 - HG3 PRO 58 far 0 71 0 - 9.1-12.2 Violated in 1 structures by 0.02 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 2 out of 13 assignments used, quality = 1.00: H GLN 59 + HG3 PRO 58 OK 100 100 100 100 1.7-3.6 836/1.8=95, 832/2.3=81, 834/2.3=75, 5.0=61...(11) H ALA 116 + HG3 PRO 58 OK 38 97 40 97 4.8-15.9 ~2138=41, ~2132=38, ~2136=37, 2176/2.3=31...(13) H ALA 116 - HG3 PRO 358 far 5 97 5 - 5.3-68.3 H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.1-7.5 H GLN 101 - HG3 PRO 358 far 0 100 0 - 7.0-73.9 H LEU 89 - HG3 PRO 358 far 0 95 0 - 7.6-63.3 H GLN 101 - HG3 PRO 58 far 0 100 0 - 7.9-12.1 H GLY 127 - HG3 PRO 58 far 0 100 0 - 8.4-26.7 H GLN 59 - HG2 PRO 398 far 0 67 0 - 8.6-80.2 H GLN 101 - HG2 PRO 398 far 0 68 0 - 8.7-82.6 H ALA 116 - HG2 PRO 98 far 0 62 0 - 9.1-18.5 H LEU 89 - HG2 PRO 398 far 0 60 0 - 9.4-74.3 H GLY 127 - HG2 PRO 98 far 0 67 0 - 9.9-26.6 Violated in 0 structures by 0.00 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 5 assignments used, quality = 0.00: H GLU 53 + HG2 PRO 398 far 0 55 0 - 6.2-83.8 H GLU 53 + HG3 PRO 58 far 0 89 0 - 6.5-10.0 H GLU 54 + HG2 PRO 98 far 0 67 0 - 6.9-12.5 H GLU 54 + HG3 PRO 58 far 0 99 0 - 7.0-10.6 H GLU 54 + HG2 PRO 398 far 0 67 0 - 7.8-84.6 Violated in 20 structures by 2.92 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 2.3-4.2 46/2.3=97, 230=92, 238/2131=79, 2173/1.8=77...(19) QE TYR 52 - HB2 PRO 358 far 0 97 0 - 10.0-52.8 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 6 assignments used, quality = 1.00: HZ PHE 92 + HB2 PRO 58 OK 95 95 100 100 1.9-3.6 168=94, 170/1.8=86, 2.2/156=73, 116/2.3=64...(18) HE22 GLN 59 + HB2 PRO 58 OK 92 98 95 99 2.2-6.8 856/2132=52, 866/3.0=42, 164/4.1=37, 867/4.9=37...(16) QD PHE 92 + HB2 PRO 58 OK 64 95 68 100 4.5-6.1 2.2/156=73, 3.8/168=61, ~110=43, ~2175=41...(14) HE22 GLN 107 - HB2 PRO 58 far 0 100 0 - 8.2-17.9 QD PHE 92 - HB2 PRO 358 far 0 95 0 - 9.2-48.5 HE22 GLN 107 - HB2 PRO 358 far 0 100 0 - 9.6-69.0 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 92 + HB2 PRO 58 OK 97 97 100 100 2.2-4.1 156=96, 2.2/168=96, 110/2.3=79, 2175/1.8=75...(25) Violated in 0 structures by 0.00 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.90: H VAL 119 + HB2 PRO 58 OK 90 100 90 100 3.8-13.9 1312/2133=78, 3979/2131=78, 1660/2132=74, 582/156=60...(12) H VAL 119 - HB2 PRO 358 far 10 100 10 - 4.4-69.5 H GLN 91 - HB2 PRO 358 far 0 85 0 - 8.9-62.1 Violated in 5 structures by 1.11 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 2.4-3.8 4.1=100 H ALA 116 + HB2 PRO 58 OK 84 93 90 100 3.1-18.3 2.9/2132=79, 3.0/2136=76, ~2138=62, 964/156=49...(18) H ALA 116 - HB2 PRO 358 far 9 93 10 - 4.1-68.7 H GLN 101 - HB2 PRO 58 far 2 100 3 - 6.1-12.9 H GLN 101 - HB2 PRO 358 far 0 100 0 - 7.2-73.8 H LEU 89 - HB2 PRO 58 far 0 90 0 - 9.7-13.2 H LEU 89 - HB2 PRO 358 far 0 90 0 - 9.9-61.5 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 2 assignments used, quality = 0.92: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.1-4.0 230/1.8=92, 46/2.3=92, 238/2140=78, 2179/2.3=77...(20) QE TYR 52 - HB3 PRO 358 far 0 92 0 - 9.3-53.4 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 = 0.99: HZ PHE 92 + HB3 PRO 58 OK 87 87 100 100 1.8-3.7 170=80, 168/1.8=78, 116/2.3=57, 2.2/2175=52...(20) HE22 GLN 59 + HB3 PRO 58 OK 79 100 80 99 2.0-6.0 856/2138=58, 1.7/848=42, 866/3.0=41, 164/4.1=40...(16) QD PHE 92 + HB3 PRO 58 OK 61 99 63 100 4.5-6.3 3.8/170=55, 2.2/2175=52, ~156=50, 152=46...(17) H LEU 96 - HB3 PRO 358 far 2 71 3 - 5.4-68.7 H LEU 96 - HB3 PRO 58 far 0 71 0 - 7.1-10.4 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 8.0-16.6 QD PHE 92 - HB3 PRO 358 far 0 99 0 - 8.7-49.1 HE22 GLN 107 - HB3 PRO 358 far 0 97 0 - 9.8-70.0 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 92 + HB3 PRO 58 OK 99 99 100 100 2.2-4.6 156/1.8=95, 2.2/170=90, 110/2.3=85, ~168=77...(23) HD2 HIS 51 - HB3 PRO 58 far 0 87 0 - 9.7-13.5 QE PHE 92 - HB3 PRO 358 far 0 99 0 - 9.7-50.9 Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 5 assignments used, quality = 0.99: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 2.5-4.0 4.1=100 H ALA 116 + HB3 PRO 58 OK 80 100 80 100 3.7-17.0 2.9/2138=74, ~2132=44, ~2136=43, ~1625=35...(19) H ALA 116 - HB3 PRO 358 far 10 100 10 - 3.9-69.4 H GLN 101 - HB3 PRO 358 far 0 100 0 - 6.0-73.8 H GLN 101 - HB3 PRO 58 far 0 100 0 - 6.9-11.3 Violated in 0 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.57: H ARG 44 + HG2 PRO 40 OK 57 100 65 88 3.9-7.1 54/221=45, 160/6.0=36, 703/2.2=27, 1344=24...(8) H ARG 44 - HG2 PRO 340 far 5 100 5 - 4.6-62.5 H ALA 55 - HG2 PRO 58 far 0 64 0 - 6.3-10.7 H GLU 53 - HG2 PRO 58 far 0 79 0 - 6.5-10.0 H GLU 54 - HG2 PRO 58 far 0 96 0 - 7.8-10.9 Violated in 20 structures by 1.26 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 2 out of 9 assignments used, quality = 0.99: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 1.7-3.6 832/2.3=80, 834/2.3=75, 5.0=62, 2166/1.8=56...(14) H ALA 116 + HG2 PRO 58 OK 33 97 35 98 4.5-17.4 ~2138=41, ~2132=38, ~2136=37, 2.9/1621=36...(14) H ALA 116 - HG2 PRO 358 far 2 97 3 - 5.6-68.6 H LEU 68 - HG2 PRO 340 far 2 90 3 - 5.4-61.2 H GLN 101 - HG2 PRO 58 far 0 99 0 - 6.8-13.8 H LEU 89 - HG2 PRO 358 far 0 95 0 - 8.1-63.2 H GLN 101 - HG2 PRO 358 far 0 99 0 - 8.5-73.8 H GLY 127 - HG2 PRO 58 far 0 98 0 - 8.7-25.5 H LEU 89 - HG2 PRO 340 far 0 97 0 - 9.6-51.5 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 3.7-5.3 230/2.3=96, 46/3.8=86, 2160/2.3=81, 2180/2.3=75...(14) 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 2 assignments used, quality = 0.92: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 2.3-4.4 2160/1.8=87, 230/3.0=86, 46/3.6=84, 2179/2.3=76...(15) QE TYR 52 - HD2 PRO 358 far 0 92 0 - 8.0-54.1 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 7 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 3.1-4.0 832=78, 836/2.3=74, 2164/1.8=72, 170/3.7=45...(12) H GLN 101 - HD2 PRO 58 far 0 92 0 - 6.8-12.4 H ALA 116 - HD2 PRO 58 far 0 99 0 - 6.9-15.5 H ALA 116 - HD2 PRO 358 far 0 99 0 - 7.7-70.3 H GLN 101 - HD2 PRO 358 far 0 92 0 - 7.8-75.6 H LEU 89 - HD2 PRO 358 far 0 100 0 - 8.1-65.0 H GLY 127 - HD2 PRO 58 far 0 78 0 - 9.9-26.8 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 2 out of 7 assignments used, quality = 0.95: HA GLU 53 + HA GLU 54 OK 87 87 100 100 4.3-4.4 721/3.0=82, 5.4=62, 3905/3.6=34, 3.3/2085=33...(16) HA ALA 55 + HA GLU 54 OK 63 63 100 100 4.7-4.8 2.1/2113=73, 5.3=62, 3.6/813=53, ~808=44...(15) HA GLU 53 - HA GLU 354 far 2 87 3 - 4.6-78.8 HA THR 56 - HA GLU 54 far 0 100 0 - 6.1-6.6 HA ALA 117 - HA GLU 54 far 0 97 0 - 6.7-17.6 HA ALA 55 - HA GLU 354 far 0 63 0 - 8.2-82.1 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + HA GLU 54 OK 99 100 100 99 1.8-4.5 2190/2188=51, 2.2/2184=48, 49=40, 2193/2.5=39...(22) QE TYR 52 - HA GLU 354 far 0 100 0 - 6.3-58.5 Violated in 1 structures by 0.07 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + HA GLU 54 OK 100 100 100 100 3.4-5.0 2.2/2183=90, 2191/2188=58, 63/813=46, 40=46...(25) QD TYR 52 - HA GLU 354 far 2 100 3 - 4.3-57.2 Violated in 1 structures by 0.02 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 9 assignments used, quality = 1.00: H GLY 57 + HA GLU 54 OK 100 100 100 100 2.9-3.9 825/3.3=66, 826/2113=62, 3.6/2111=60, 400/2183=56...(16) H ALA 95 - HA GLU 354 far 2 100 3 - 3.5-73.3 HE21 GLN 101 - HA GLU 354 far 0 100 0 - 6.9-82.2 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 7.3-12.8 H LEU 122 - HA GLU 54 far 0 63 0 - 8.3-18.2 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 8.4-12.8 H GLY 57 - HA GLU 354 far 0 100 0 - 9.1-79.5 H ALA 95 - HA GLU 54 far 0 100 0 - 9.2-12.2 H LEU 122 - HA GLU 354 far 0 63 0 - 9.6-72.9 Violated in 0 structures by 0.00 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.6-4.2 813=99, 154/3.6=75, 3.0/2111=67, 3.6/2113=65...(13) H HIS 51 - HA GLU 354 far 0 90 0 - 7.7-72.0 H THR 56 - HA GLU 354 far 0 99 0 - 8.5-79.5 H HIS 51 - HA GLU 54 far 0 90 0 - 9.7-11.5 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 6 assignments used, quality = 1.00: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.7-2.8 3.0=100 H GLU 53 + HA GLU 54 OK 74 83 93 96 4.4-5.4 4.6/2184=32, 3.0/2182=27, ~718=27, 6.0=26...(17) H ALA 55 + HA GLU 54 OK 63 63 100 100 3.4-3.5 3.6=100 H GLU 54 - HA GLU 354 far 2 98 3 - 5.0-80.4 H GLU 53 - HA GLU 354 far 0 83 0 - 5.4-76.6 H ALA 55 - HA GLU 354 far 0 63 0 - 7.0-81.1 Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 1 out of 17 assignments used, quality = 0.98: HA GLU 54 + QG GLU 54 OK 98 100 100 98 2.3-3.3 3.3=86, 3.6/809=33, 2183/2190=32, 3.0/2192=24...(14) HA3 GLY 110 - HG3 GLU 114 poor 19 94 20 - 2.0-7.8 HD2 PRO 97 - QG GLU 54 far 12 95 13 - 4.1-7.4 HD3 PRO 98 - QG GLU 54 far 5 100 5 - 3.1-9.3 HA GLU 54 - QG GLU 354 far 5 100 5 - 4.3-62.5 HD2 PRO 97 - QG GLU 354 far 2 95 3 - 2.3-60.5 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 5.2-8.6 HA GLU 81 - HG3 GLU 114 far 0 99 0 - 5.3-25.7 HD3 PRO 98 - QG GLU 354 far 0 100 0 - 5.4-63.4 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 5.5-9.0 HA ARG 48 - QG GLU 354 far 0 100 0 - 6.7-50.3 HA GLU 81 - HG3 GLU 414 far 0 99 0 - 8.3-52.9 HD3 PRO 58 - QG GLU 354 far 0 90 0 - 8.7-59.2 HA3 GLY 110 - HG3 GLU 414 far 0 94 0 - 8.9-62.7 QA GLY 128 - HG3 GLU 114 far 0 98 0 - 9.3-26.6 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 9.5-22.3 QA GLY 128 - QG GLU 54 far 0 99 0 - 10.0-24.2 Violated in 13 structures by 0.08 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 16 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 54 poor 19 96 20 - 2.7-6.6 HB2 GLU 113 - HG3 GLU 114 poor 10 98 33 33 2.8-8.1 3851/8.2=12, 4.6/3864=12, 6.0/502=6, 4.0/3866=6 QB GLU 99 - QG GLU 54 far 8 76 10 - 2.6-8.8 HB3 PRO 97 - QG GLU 354 far 5 96 5 - 3.2-62.3 QB GLU 54 - QG GLU 354 far 2 100 3 - 2.6-45.4 HB2 GLU 81 - HG3 GLU 114 far 2 97 3 - 3.3-26.0 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 6.4-13.6 HB2 GLU 81 - HG3 GLU 414 far 0 97 0 - 6.5-53.8 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 6.6-13.9 QB GLU 99 - QG GLU 354 far 0 76 0 - 6.7-46.6 HG LEU 93 - HG3 GLU 414 far 0 66 0 - 7.8-62.8 QB GLN 82 - HG3 GLU 114 far 0 71 0 - 8.0-24.3 HB2 ARG 103 - HG3 GLU 114 far 0 64 0 - 8.5-15.9 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 9.1-11.0 HG LEU 93 - QG GLU 354 far 0 68 0 - 9.9-58.2 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 = 0.86: QE TYR 52 + QG GLU 54 OK 86 100 88 99 1.9-5.7 2183/2188=59, 2.2/2191=59, 2193/2.1=44, ~2184=26...(17) QE TYR 52 - QG GLU 354 far 5 100 5 - 4.1-43.1 Violated in 17 structures by 0.96 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.65: QD TYR 52 + QG GLU 54 OK 65 90 73 100 3.2-6.4 2.2/2190=82, 2184/2188=50, ~2193=41, ~2183=39...(16) QD TYR 52 - QG GLU 354 far 5 90 5 - 2.7-41.9 Violated in 17 structures by 0.99 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 2 out of 6 assignments used, quality = 0.98: H GLU 54 + QG GLU 54 OK 92 96 100 96 1.7-4.0 3.0/2188=66, 4.4=58, 4.7/809=33, 6.4/2191=18...(11) H ALA 55 + QG GLU 54 OK 69 71 100 98 2.2-4.1 809=65, 3.6/2188=56, 808/2.1=48, ~2115=26...(13) H GLU 54 - QG GLU 354 far 5 96 5 - 3.1-62.8 H GLU 53 - QG GLU 54 far 4 76 5 - 4.8-7.2 H GLU 53 - QG GLU 354 far 2 76 3 - 4.5-59.4 H ALA 55 - QG GLU 354 far 2 71 3 - 4.7-63.4 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + QB GLU 54 OK 99 99 100 100 2.9-5.8 2190/2.1=92, 2183/2.5=92, ~2191=61, ~2184=53...(18) QE TYR 52 - QB GLU 354 far 5 99 5 - 4.5-41.9 Violated in 1 structures by 0.07 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.0-2.8 3.2=100 H ALA 55 + QB GLU 54 OK 70 71 100 99 2.7-3.7 4.0=81, 809/2.1=50, 3.0/2115=43, ~2113=24...(12) H GLU 54 - QB GLU 354 far 5 96 5 - 2.0-61.4 H GLU 53 - QB GLU 354 far 2 76 3 - 2.8-58.1 H ALA 55 - QB GLU 354 far 2 71 3 - 4.4-62.1 H GLU 53 - QB GLU 54 far 0 76 0 - 5.5-6.3 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 3.5-5.2 2.1/2196=88, 888/877=70, 3.1/2198=56, 3.1/1873=46...(17) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.2-8.7 Violated in 15 structures by 0.29 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 1.7-3.7 2.1/2195=56, 889/877=52, 2290=50, 3.1/2198=44...(21) 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 4 assignments used, quality = 0.53: QB ALA 116 + HA GLN 59 OK 53 60 90 99 1.7-17.9 2205/2203=49, 2206/2204=46, 1619/2196=34, 856/867=33...(16) QB ALA 116 - HA GLN 359 far 6 60 10 - 1.9-38.7 QG2 THR 56 - HA GLN 59 far 0 99 0 - 6.2-6.7 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 7.2-10.6 Violated in 3 structures by 1.22 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 1 out of 13 assignments used, quality = 0.99: HB2 LEU 62 + HA GLN 59 OK 99 99 100 99 2.2-3.7 883/877=57, 3.1/2196=53, 1.8/1873=44, 3.1/2195=43...(14) HB2 LEU 45 - HA ARG 46 poor 20 57 35 98 4.7-5.5 1872/3.0=53, ~667=38, ~1869=33, 5.8=28...(15) QB ARG 48 - HA ARG 46 poor 18 37 90 55 4.1-5.2 665/3.0=18, 8.2=10, 1994/7.8=9, 747/5.4=7...(11) HG LEU 89 - HA GLN 359 far 0 63 0 - 6.5-66.2 QD LYS 80 - HA GLN 59 far 0 87 0 - 7.1-21.3 HG3 PRO 109 - HA GLN 59 far 0 97 0 - 8.4-19.5 QB LEU 84 - HA GLN 59 far 0 100 0 - 8.5-11.7 HG LEU 89 - HA GLN 59 far 0 63 0 - 9.1-14.4 HG LEU 89 - HA ARG 346 far 0 29 0 - 9.1-59.4 HB2 LEU 86 - HA ARG 346 far 0 57 0 - 9.3-65.8 HG3 ARG 103 - HA GLN 59 far 0 90 0 - 9.6-19.8 HG3 ARG 123 - HA GLN 59 far 0 99 0 - 9.6-14.5 HG3 ARG 123 - HA GLN 359 far 0 99 0 - 9.9-71.4 Violated in 3 structures by 0.01 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 5 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 1.9-4.0 4.2=100 HB2 PHE 47 - HA ARG 46 poor 13 36 38 - 5.6-6.5 HB2 PHE 50 - HA ARG 46 far 4 53 8 - 5.2-8.3 QD ARG 103 - HA GLN 59 far 0 100 0 - 7.6-17.0 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 9.7-13.6 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 6 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 6 83 8 - 3.1-22.5 QB GLU 90 - QB GLN 359 far 2 68 3 - 4.3-30.3 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 5.5-46.7 HG2 GLU 81 - QB GLN 59 far 0 63 0 - 7.7-20.6 QG GLN 107 - QB GLN 59 far 0 99 0 - 7.8-20.9 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 13 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 QG GLU 90 - HG2 GLN 359 far 2 60 3 - 3.0-47.4 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 5.3-19.7 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 5.4-7.2 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 5.7-19.0 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 6.1-63.8 QB GLU 85 - HG2 GLN 359 far 0 96 0 - 7.7-46.0 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 8.0-69.0 HG2 PRO 109 - HG2 GLN 59 far 0 100 0 - 8.0-16.7 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 8.1-49.3 QB GLU 67 - HG2 GLN 59 far 0 97 0 - 8.6-13.2 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 8.7-20.8 HG3 PRO 97 - HG2 GLN 59 far 0 97 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 2202 from c13no.peaks (2.11, 2.45, 34.10 ppm; 2.77 A): 1 out of 12 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 QG GLU 90 - HG3 GLN 359 far 2 60 3 - 3.1-47.2 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 4.6-7.3 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 5.2-19.2 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 6.2-19.3 QB GLU 85 - HG3 GLN 359 far 0 96 0 - 6.6-46.4 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 7.4-65.0 QB GLU 67 - HG3 GLN 59 far 0 97 0 - 7.5-13.6 HG2 PRO 109 - HG3 GLN 59 far 0 100 0 - 8.5-17.1 HB2 LEU 118 - HG3 GLN 359 far 0 97 0 - 9.3-68.8 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 9.4-21.5 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 9.4-49.1 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 10 assignments used, quality = 1.00: HA GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.3-3.9 1316=86, 2204/1.8=67, 2.9/2219=49, 3.6/2220=36...(17) QA GLY 127 - HG3 GLN 59 far 0 99 0 - 5.3-26.9 HA LEU 89 - HG3 GLN 359 far 0 71 0 - 6.1-66.1 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 6.5-20.6 QA GLY 121 - HG3 GLN 359 far 0 90 0 - 6.6-48.4 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 6.9-18.2 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 6.9-17.8 HA PRO 112 - HG3 GLN 359 far 0 85 0 - 8.2-66.2 HA GLN 91 - HG3 GLN 359 far 0 98 0 - 8.9-65.9 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 9.0-70.4 Violated in 14 structures by 0.16 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 1 out of 14 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.0-4.0 129=87, 2203/1.8=76, 2.9/835=50, 3.6/2224=37...(16) HA PRO 112 - HG2 GLN 59 far 0 93 0 - 5.7-18.0 QA GLY 127 - HG2 GLN 59 far 0 100 0 - 5.8-25.4 HA LEU 89 - HG2 GLN 359 far 0 57 0 - 6.1-66.2 HA PRO 112 - HG2 GLN 359 far 0 93 0 - 6.6-66.2 QA GLY 121 - HG2 GLN 359 far 0 97 0 - 6.7-48.5 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 6.7-17.8 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 6.9-19.0 HA GLN 91 - HG2 GLN 359 far 0 100 0 - 8.1-66.1 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 8.2-70.6 HB3 SER 111 - HG2 GLN 59 far 0 63 0 - 8.3-21.3 HB3 SER 111 - HG2 GLN 359 far 0 63 0 - 9.1-65.8 HA PHE 92 - HG2 GLN 359 far 0 65 0 - 9.6-66.4 HA LEU 89 - HG2 GLN 59 far 0 57 0 - 9.8-13.5 Violated in 7 structures by 0.11 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.76: QB ALA 116 + HG3 GLN 59 OK 76 85 90 100 1.9-16.7 2206/1.8=74, 1622=60, 850/3.5=56, 856/3.5=54...(18) QB ALA 116 - HG3 GLN 359 far 8 85 10 - 3.2-41.2 QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 5.7-8.3 Violated in 9 structures by 1.04 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.76: QB ALA 116 + HG2 GLN 59 OK 76 85 90 100 1.8-16.6 2205/1.8=78, 850/3.5=58, 856/3.5=56, 2197/2204=51...(17) QB ALA 116 - HG2 GLN 359 far 8 85 10 - 1.9-40.0 QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 6.2-8.4 Violated in 5 structures by 1.00 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.68: QD1 LEU 62 + HG3 GLN 59 OK 68 68 100 100 3.5-5.9 2208/1.8=75, 852/3.5=53, 2196/2203=46, 1619/2205=44...(11) Violated in 15 structures by 0.57 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.65: QD1 LEU 62 + HG2 GLN 59 OK 65 68 95 100 3.4-6.1 2207/1.8=83, 852/3.5=57, 857/3.5=46, 2196/129=46...(13) Violated in 8 structures by 0.36 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 2.7-2.8 2.9=100 H ALA 116 + HA GLN 59 OK 32 96 35 95 4.3-21.6 2.9/2197=54, 978/2196=35, 977/2195=26, ~840=23...(18) H ALA 116 - HA GLN 359 far 5 96 5 - 4.6-66.8 H LEU 68 - HA ARG 46 far 0 43 0 - 8.3-11.3 H LEU 89 - HA GLN 59 far 0 93 0 - 9.8-11.9 H LEU 89 - HA GLN 359 far 0 93 0 - 9.9-63.1 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.4-3.6 3.6=100 H GLY 39 - HA ARG 346 far 0 56 0 - 6.3-66.2 H CYS 69 - HA ARG 46 far 0 47 0 - 8.1-11.4 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 6 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.1-2.9 3.3=100 H ALA 116 - QB GLN 59 far 2 99 3 - 4.7-19.1 H ALA 116 - QB GLN 359 far 0 99 0 - 6.0-49.7 H LEU 89 - QB GLN 359 far 0 99 0 - 7.0-45.9 H GLY 127 - QB GLN 59 far 0 97 0 - 8.8-26.7 H LEU 89 - QB GLN 59 far 0 99 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.98: H GLU 60 + QB GLN 59 OK 98 100 100 98 2.2-2.7 4.0=65, 2220/2.5=35, 4.6/837=35, 175/2214=25...(18) Violated in 1 structures by 0.01 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 1 out of 6 assignments used, quality = 0.98: H ALA 61 + QB GLN 59 OK 98 98 100 100 4.3-5.0 174/2212=85, 162/837=66, 177/2214=64, 872/5.2=50...(15) H ALA 117 - QB GLN 59 poor 16 83 35 56 4.8-20.8 1290/5.6=24, 1299/2275=19, 1291/6.5=16, 1659/1620=14 H ALA 117 - QB GLN 359 far 6 83 8 - 5.4-48.0 H GLY 94 - QB GLN 359 far 0 100 0 - 7.2-50.1 H ARG 123 - QB GLN 359 far 0 73 0 - 9.0-50.8 H ARG 123 - QB GLN 59 far 0 73 0 - 9.7-17.7 Violated in 2 structures by 0.04 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 1 out of 4 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.3-5.0 877/2.5=94, 175/2212=73, 161/837=67, 177/2213=55...(14) H GLN 64 - QB GLN 59 far 2 100 3 - 6.4-7.2 H LEU 93 - QB GLN 359 far 0 98 0 - 7.8-50.0 H LEU 93 - QB GLN 59 far 0 98 0 - 9.7-12.5 Violated in 0 structures by 0.00 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 3.2-3.8 877=97, 175/3.6=52, 889/2196=50, 2214/2.5=46...(18) H LEU 45 + HA ARG 46 OK 54 55 100 99 5.0-5.4 126/3.0=69, 684/2.5=64, 682/4.2=34, 5.8=34...(11) H GLN 64 - HA GLN 59 far 0 97 0 - 6.0-6.9 H LEU 93 - HA GLN 59 far 0 92 0 - 8.8-11.7 H LEU 93 - HA GLN 359 far 0 92 0 - 9.4-66.6 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.90: H ALA 63 + HA GLN 59 OK 90 90 100 99 3.4-4.7 176/877=69, 4.8/2196=48, 899/2198=45, 4.8/2195=42...(11) H ALA 117 - HA GLN 59 poor 20 90 25 88 5.1-21.5 3.7/2197=64, 1299/2196=40, 1290/4.9=24, 1291/5.9=15 H ALA 117 - HA GLN 359 far 7 90 8 - 5.2-64.9 H HIS 51 - HA ARG 46 far 0 43 0 - 7.1-10.8 H GLU 90 - HA GLN 359 far 0 100 0 - 8.1-62.6 H THR 56 - HA GLN 59 far 0 63 0 - 8.3-10.6 Violated in 6 structures by 0.11 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 2.1-4.1 3.5=100 HZ PHE 92 - HG3 GLN 59 far 5 95 5 - 5.6-8.7 QD PHE 92 - HG3 GLN 59 far 0 95 0 - 6.7-9.8 QD PHE 92 - HG3 GLN 359 far 0 95 0 - 8.8-49.3 HE22 GLN 107 - HG3 GLN 59 far 0 100 0 - 9.8-21.0 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 1 out of 7 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-4.0 3.5=100 H GLY 57 - HG3 GLN 59 far 0 92 0 - 6.3-10.1 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 7.2-10.9 H LEU 122 - HG3 GLN 359 far 0 93 0 - 7.6-69.6 H ALA 95 - HG3 GLN 359 far 0 89 0 - 8.0-68.4 H LEU 122 - HG3 GLN 59 far 0 93 0 - 8.2-21.3 HE21 GLN 101 - HG3 GLN 359 far 0 97 0 - 8.3-77.2 Violated in 2 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.78: H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.5-4.4 835/1.8=64, 2.9/2203=63, 837/2.5=61, 4.6=53...(20) H ALA 116 - HG3 GLN 59 far 2 99 3 - 4.4-19.4 H LEU 89 - HG3 GLN 359 far 0 100 0 - 6.3-63.8 H ALA 116 - HG3 GLN 359 far 0 99 0 - 6.5-69.2 H GLY 127 - HG3 GLN 59 far 0 78 0 - 8.5-30.1 Violated in 6 structures by 0.12 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 2.7-5.0 3.6/2203=64, 2212/2.5=58, 5.1=54, 4.6/2219=46...(12) Violated in 15 structures by 0.35 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 2.1-3.7 3.5=100 HZ PHE 92 - HG2 GLN 59 far 17 95 18 - 5.1-8.3 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 7.3-9.8 QD PHE 92 - HG2 GLN 359 far 0 95 0 - 8.3-49.4 HE22 GLN 107 - HG2 GLN 59 far 0 100 0 - 9.5-20.1 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 7 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.1-3.9 3.5=100 H GLY 57 - HG2 GLN 59 far 0 92 0 - 6.9-9.8 HE21 GLN 101 - HG2 GLN 359 far 0 97 0 - 7.0-77.3 H LEU 122 - HG2 GLN 59 far 0 93 0 - 8.0-19.5 H ALA 95 - HG2 GLN 359 far 0 89 0 - 8.0-68.3 H LEU 122 - HG2 GLN 359 far 0 93 0 - 8.3-69.8 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.72: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 1.7-3.8 2219/1.8=75, 2.9/2204=62, 4.6=56, 837/2.5=51...(20) H ALA 116 + HG2 GLN 59 OK 25 96 28 97 4.1-19.3 2.9/2206=53, ~1622=38, ~2205=35, 978/2208=27...(16) H ALA 116 - HG2 GLN 359 far 5 96 5 - 4.7-67.8 H LEU 89 - HG2 GLN 359 far 0 97 0 - 6.8-63.9 H GLY 127 - HG2 GLN 59 far 0 63 0 - 9.1-28.4 Violated in 3 structures by 0.05 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.73: H GLU 60 + HG2 GLN 59 OK 73 73 100 99 3.5-4.9 3.6/2204=66, 5.1=61, 4.6/835=46, 2212/2.5=43...(13) H LEU 65 - HG2 GLN 59 far 0 68 0 - 8.8-11.5 Violated in 12 structures by 0.28 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.83: QB ALA 63 + HA GLU 60 OK 83 97 100 85 2.5-3.1 2.9/389=47, 2234/3.0=36, 863/3.0=33, 911/2247=18...(7) QB ALA 63 - HA GLU 67 far 2 86 3 - 4.7-6.9 QG ARG 74 - HA GLU 67 far 0 54 0 - 6.5-11.1 Violated in 0 structures by 0.00 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.43 A): 2 out of 10 assignments used, quality = 0.99: HA GLU 60 + HG3 GLU 60 OK 97 98 100 99 2.5-3.4 135/1.8=68, 1324=58, 3.0/2239=43, ~138=34...(18) HA THR 56 + HG3 GLU 60 OK 58 81 75 96 3.0-5.5 3.2/2229=44, 3.0/2105=36, 3.6/824=29, ~2231=26...(15) HA3 GLY 57 - HG3 GLU 60 far 2 73 3 - 2.4-6.7 HA GLU 53 - QG GLU 99 far 0 90 0 - 5.2-13.1 HA ALA 117 - QG GLU 99 far 0 86 0 - 7.0-13.6 HA3 GLY 57 - QG GLU 399 far 0 60 0 - 7.2-59.8 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 7.5-9.4 HA3 GLY 57 - QG GLU 99 far 0 60 0 - 8.0-14.8 HA GLU 53 - QG GLU 399 far 0 90 0 - 8.8-59.2 HA THR 56 - QG GLU 99 far 0 67 0 - 9.6-17.2 Violated in 0 structures by 0.00 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 3.5-4.0 135=91, 3.0/138=64, 3.0/2245=43, 1324/1.8=43...(16) HA THR 56 + HG2 GLU 60 OK 61 65 98 96 1.8-4.5 3.2/2231=42, 3.0/2104=39, ~1765=26, ~2229=25...(15) HA3 GLY 57 - HG2 GLU 60 poor 15 87 25 71 2.6-6.3 ~824=22, 5.7/2231=19, 5.7/2104=18, 830/2245=14...(9) HA GLU 53 - HG2 GLU 60 far 0 99 0 - 7.7-9.5 Violated in 5 structures by 0.04 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 3 out of 6 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.2-2.5 3.0=100 HA3 GLY 57 + HB3 GLU 60 OK 37 87 65 66 2.8-5.3 5.7/2233=17, 830/862=16, 136/1.8=16, ~824=14...(9) HA THR 56 + HB3 GLU 60 OK 28 65 45 94 3.6-5.4 3.2/2233=39, ~2465=23, ~2236=23, 2226/3.0=17...(17) HA GLU 67 - HB2 GLU 81 far 0 88 0 - 7.8-19.5 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 8.6-10.9 HA ALA 117 - HB3 GLU 60 far 0 92 0 - 9.4-21.5 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 6 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.9-3.4 1765=79, 2231/1.8=73, 2233/3.0=57, 2236/3.0=57...(22) QG2 THR 56 - QG GLU 99 far 0 85 0 - 6.6-13.4 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 7.0-8.8 QG2 THR 56 - QG GLU 399 far 0 85 0 - 8.5-31.0 HG3 GLN 91 - QG GLU 399 far 0 80 0 - 9.6-50.4 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 9.9-13.6 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 5 assignments used, quality = 0.88: HG12 ILE 100 + QG GLU 99 OK 88 90 100 98 2.1-4.2 3492/4.3=38, 3477=36, 3476/2.1=32, ~2725=31...(20) HB3 LEU 122 - QG GLU 99 poor 19 83 23 - 2.8-11.0 HG12 ILE 100 - QG GLU 399 far 0 90 0 - 5.5-61.2 HB3 LEU 122 - QG GLU 399 far 0 83 0 - 6.2-61.0 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 7.0-11.1 Violated in 9 structures by 0.14 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 1.9-3.6 1765/1.8=77, 2.1/2104=62, 2236/138=61, 2233/3.0=58...(21) HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 1 assignment used, quality = 0.00: QG ARG 66 + HG2 GLU 60 far 0 97 0 - 8.3-12.4 Violated in 20 structures by 6.21 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.9-4.5 2236/1.8=74, 1765/3.0=58, 2231/3.0=57, 1767=53...(23) HB3 LEU 62 - HB2 GLU 81 far 2 75 3 - 5.1-17.7 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 7.2-8.9 Violated in 7 structures by 0.08 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.57: QB ALA 63 + HB3 GLU 60 OK 57 68 98 86 4.4-5.0 2225/3.0=50, 863/862=34, ~389=23, 917/916=20...(8) QG ARG 66 - HB2 GLU 81 far 2 85 3 - 4.2-15.2 QG ARG 74 - HB2 GLU 81 far 0 92 0 - 6.8-15.3 QB ALA 63 - HB2 GLU 81 far 0 63 0 - 7.0-17.8 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 8.4-11.4 Violated in 20 structures by 1.13 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 2 out of 9 assignments used, quality = 0.89: QG ARG 66 + QB GLU 67 OK 81 86 98 97 2.9-4.7 4.2/951=46, 2456/2.5=32, 2459/2.5=27, ~952=27...(19) QB ALA 63 + QB GLU 67 OK 40 64 93 68 3.1-5.3 953/951=19, 4.9/2466=15, 3.6/910=14, 2.1/2466=12...(9) QB ALA 63 - HB3 GLN 64 poor 20 31 68 94 4.1-5.3 2326/3.0=44, 911/4.0=41, 5.9=23, 934/4.6=22...(12) QB ALA 63 - HB2 GLU 60 poor 15 68 23 - 4.4-5.4 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.7-8.7 QG ARG 74 - QB GLU 67 far 0 93 0 - 7.6-11.5 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.5-11.3 HG12 ILE 100 - HB2 GLU 60 far 0 100 0 - 9.1-18.1 Violated in 4 structures by 0.10 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.8-4.0 2233/1.8=75, 2231/138=61, 1765/3.0=59, 894/4.2=44...(23) QG2 THR 56 - HB3 GLN 64 far 1 52 3 - 4.8-6.9 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 6.5-8.6 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 6.5-10.9 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 6.6-9.2 QG2 THR 56 - QB GLU 67 far 0 94 0 - 7.9-9.9 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.1-11.0 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 8.2-8.9 Violated in 1 structures by 0.02 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLU 60 OK 100 100 100 100 1.9-3.0 1.7/914=91, 923=81, ~2242=70, 925/3.0=69...(13) HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 6.8-10.6 HZ PHE 92 - QG GLU 99 far 0 60 0 - 7.4-13.3 HZ PHE 92 - QG GLU 399 far 0 60 0 - 7.6-56.7 H PHE 50 - HG3 GLU 60 far 0 65 0 - 10.0-13.4 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 = 1.00: HE21 GLN 64 + HG3 GLU 60 OK 100 100 100 100 1.8-2.9 914=93, 2242/1.8=80, 1.7/923=69, 916/3.0=59...(12) H LEU 122 - QG GLU 99 far 2 86 3 - 5.6-12.2 H LEU 122 - QG GLU 399 far 0 86 0 - 8.3-60.6 Violated in 0 structures by 0.00 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 1.9-4.5 2245/1.8=77, 862/3.0=76, 4.8=59, 3.0/2226=45...(19) H GLN 105 - QG GLU 99 far 0 89 0 - 7.9-9.6 H GLN 105 - QG GLU 399 far 0 89 0 - 9.2-58.7 Violated in 17 structures by 0.24 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 far 8 75 10 - 3.9-14.1 H LEU 118 + QG GLU 99 far 0 83 0 - 9.5-12.8 H ARG 123 + QG GLU 399 far 0 75 0 - 9.6-62.5 Violated in 19 structures by 2.82 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.03 A): 3 out of 4 assignments used, quality = 0.98: H LEU 62 + HG3 GLU 60 OK 86 87 100 100 4.6-5.6 171/2239=64, 2244/1.8=61, 177/5.2=55, 3.6/1606=47...(13) H ALA 102 + QG GLU 99 OK 67 69 100 96 4.1-6.2 2033/3.4=71, 3437/6.5=35, 467/7.0=33, 458/4.3=30...(11) H GLN 64 + HG3 GLU 60 OK 49 65 98 77 3.4-5.8 6.8/2238=36, 6.8/2237=33, 2244/1.8=16, 2247/4.2=14...(7) H ALA 102 - QG GLU 399 far 3 69 5 - 6.2-60.7 Violated in 0 structures by 0.00 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 64 + HG2 GLU 60 OK 100 100 100 100 2.5-4.1 914/1.8=86, ~923=57, 916/3.0=56, ~2237=44...(11) Violated in 1 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): 1 out of 2 assignments used, quality = 0.60: H LEU 62 + HG2 GLU 60 OK 60 87 70 99 5.4-6.9 171/2245=67, 177/5.2=57, 882/6.4=41, 6.8/135=40...(13) H GLN 64 - HG2 GLU 60 poor 16 65 35 69 5.1-7.4 6.8/2242=38, 2241/1.8=20, 2247/135=17, 3664/6.8=11...(6) Violated in 20 structures by 1.30 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 3.3-4.6 2239/1.8=72, 862/3.0=72, 3.0/135=68, 4.0/138=62...(20) Violated in 19 structures by 0.54 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 74 89 90 92 3.5-5.2 959/3.6=48, 198/196=29, 199/3.0=26, 987/2.5=26...(14) H GLY 39 - HA GLU 367 far 0 90 0 - 9.7-61.0 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 4 assignments used, quality = 1.00: H LEU 62 + HA GLU 60 OK 99 99 100 100 3.8-4.6 177/3.6=70, 176/389=68, 175/3.0=62, 882/5.0=45...(17) H GLN 64 + HA GLU 60 OK 95 100 100 95 3.4-5.1 911/2225=76, 180/389=68, 2255/5.4=18, 1670/5.0=16...(7) H GLN 64 - HA GLU 67 far 0 91 0 - 6.4-7.6 H LEU 62 - HA GLU 67 far 0 88 0 - 8.8-11.0 Violated in 1 structures by 0.01 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 4 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 360 far 0 76 0 - 8.7-66.9 H ALA 117 - HA GLU 60 far 0 97 0 - 9.7-23.1 H ALA 117 - HA GLU 360 far 0 97 0 - 9.8-64.2 Violated in 0 structures by 0.00 A. Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.71: H ALA 61 + HB2 GLU 60 OK 71 71 100 100 2.3-3.2 2252/1.8=80, 4.2=75, 172/4.0=46, 5.2/138=36...(16) H ALA 61 - HB3 GLN 64 far 0 33 0 - 6.4-7.4 H ALA 61 - QB GLU 67 far 0 66 0 - 8.2-10.2 Violated in 1 structures by 0.02 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 2 out of 7 assignments used, quality = 0.94: H GLU 60 + HB2 GLU 60 OK 88 89 100 99 2.1-3.1 862/1.8=64, 4.0=52, 2245/138=40, 2239/3.0=32...(20) H CYS 69 + QB GLU 67 OK 48 96 60 84 4.2-5.6 959/4.0=35, 987=28, 199/951=21, 2246/2.5=19...(11) H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.7-9.2 H GLY 39 - QB GLU 367 far 0 84 0 - 7.5-44.0 H GLU 60 - HB3 GLN 64 far 0 44 0 - 8.2-9.2 H GLU 60 - QB GLU 67 far 0 84 0 - 8.6-11.1 H GLY 39 - QB GLU 67 far 0 84 0 - 9.7-19.2 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=49, 2245/3.0=44, 2239/3.0=42...(23) H CYS 69 - HB2 GLU 81 far 0 97 0 - 8.9-16.4 H GLN 105 - HB2 GLU 81 far 0 92 0 - 9.5-24.6 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 3 assignments used, quality = 0.70: H ALA 61 + HB3 GLU 60 OK 70 71 100 99 3.1-4.2 2249/1.8=67, 4.2=63, 172/862=51, 894/2233=29...(14) H GLU 114 - HB2 GLU 81 far 2 86 3 - 4.1-28.7 H GLU 114 - HB2 GLU 381 far 0 86 0 - 6.3-56.5 Violated in 19 structures by 0.36 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.33: H GLN 71 + QB GLU 67 OK 33 91 43 86 4.3-6.4 2481/2.5=65, 2516/5.2=33, 278/2463=17, 6.9/279=11...(7) H TYR 52 - HB2 GLU 60 far 0 73 0 - 8.0-11.0 H TYR 52 - HB2 GLU 360 far 0 73 0 - 8.2-77.6 H ARG 74 - QB GLU 67 far 0 53 0 - 8.4-11.0 H TYR 52 - HB3 GLN 64 far 0 34 0 - 8.6-10.9 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.7-11.5 Violated in 20 structures by 1.41 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 8 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.5-3.5 3.6=100 H GLN 64 + HA ALA 61 OK 97 100 100 97 3.1-4.0 908/2349=46, 909/2330=45, 907/2329=34, 1670/2.1=28...(15) H LEU 93 - HA ARG 108 far 0 73 0 - 6.5-18.8 H LEU 93 - HA GLN 407 far 0 95 0 - 7.1-60.8 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 7.1-10.4 H LEU 93 - HA ALA 61 far 0 99 0 - 8.1-11.2 H LEU 93 - HA GLN 107 far 0 95 0 - 8.2-18.8 H LEU 93 - HA ARG 408 far 0 73 0 - 9.2-64.6 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 5.1-5.5 172/3.0=85, 1671/2.1=84, 175/3.6=63, 5.8=47...(11) H GLN 105 - HA ARG 108 poor 18 69 30 88 4.8-9.5 1219/3617=45, ~500=35, ~3632=31, 509/6.5=27...(7) H GLN 105 - HA GLN 107 far 7 91 8 - 5.8-7.2 H GLN 105 - HA ARG 408 far 0 69 0 - 7.2-70.5 H CYS 69 - HA ALA 61 far 0 100 0 - 8.8-11.5 H GLN 105 - HA GLN 407 far 0 91 0 - 9.7-66.7 Violated in 20 structures by 0.77 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 1.9-3.3 71=96, 266/2.1=83, ~277=47, 78/3.6=42...(8) Violated in 1 structures by 0.01 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 + HA ALA 61 far 0 57 0 - 6.2-9.5 H GLU 67 + HA ALA 61 far 0 97 0 - 6.2-8.5 QE PHE 47 + HA ARG 108 far 0 36 0 - 9.5-23.6 Violated in 20 structures by 3.29 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.93: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 1.6-2.8 2361=74, 2.1/2374=61, 2.1/2375=44, 2395/147=37...(36) QD2 LEU 93 + QD2 LEU 62 OK 32 63 65 77 3.5-6.3 4.7/1173=23, 149/147=22, 3290/166=21, 6.7/3228=13...(11) HG LEU 73 - QD2 LEU 62 far 0 78 0 - 8.6-12.1 QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 9.1-16.4 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 19 assignments used, quality = 0.99: QG1 VAL 88 + QD2 LEU 62 OK 99 100 100 99 1.6-2.7 2270/2.1=43, 3794/2266=33, 2288/2.1=32, 2.1/3148=30...(27) QD1 LEU 93 - QD2 LEU 62 poor 18 68 43 62 3.6-6.8 4.7/1173=18, 2.1/2261=14, 6.9/147=10, 6.7/3228=10...(11) QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 5.2-13.2 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 5.2-11.5 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 5.5-12.9 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 5.5-9.4 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 5.6-11.3 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 5.7-14.7 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 6.0-12.6 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 6.0-9.4 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 6.7-17.4 QG1 VAL 77 - QD2 LEU 62 far 0 99 0 - 6.9-16.0 QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 7.3-16.2 QG2 VAL 77 - QD2 LEU 62 far 0 76 0 - 7.8-14.1 QG2 VAL 77 - QD2 LEU 362 far 0 76 0 - 7.9-09.3 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 8.4-18.8 QG1 VAL 77 - QD2 LEU 362 far 0 99 0 - 8.5-10.0 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 9.7-43.1 Violated in 0 structures by 0.00 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + QD2 LEU 62 OK 76 97 83 95 2.2-13.8 1678=31, 1687/147=30, 1688/166=28, 2272/2.1=24...(21) QB ALA 115 - QD2 LEU 362 far 10 97 10 - 2.2-15.2 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 6.1-8.0 HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 8.7-41.7 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 5 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.1-3.2 3.1=100 HG3 GLN 91 - QD2 LEU 62 far 0 95 0 - 4.8-7.5 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 5.9-7.3 HG3 GLN 91 - QD2 LEU 362 far 0 95 0 - 9.9-36.5 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 13 assignments used, quality = 0.99: QB ALA 61 + QD2 LEU 62 OK 92 100 93 99 2.0-4.9 882/888=48, 1595=46, 1596/2.1=43, 1598/2361=38...(17) HB3 PRO 112 + QD2 LEU 62 OK 85 95 90 100 1.5-19.1 1.8/2266=69, 3751=49, 2.3/3747=48, 3791/2.1=47...(34) HB3 PRO 112 - QD2 LEU 362 far 9 95 10 - 1.6-38.3 HG LEU 96 - QD2 LEU 62 far 6 81 8 - 4.7-8.2 HB3 PRO 109 - QD2 LEU 62 far 2 98 3 - 4.6-16.6 HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 5.2-18.4 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 5.8-36.4 HB3 GLU 113 - QD2 LEU 362 far 0 76 0 - 6.2-34.8 HB3 ARG 103 - QD2 LEU 62 far 0 81 0 - 7.7-14.5 HB3 ARG 103 - QD2 LEU 362 far 0 81 0 - 7.8-39.7 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 8.7-15.7 HB2 ARG 74 - QD2 LEU 62 far 0 68 0 - 9.3-15.9 QB ARG 46 - QD2 LEU 62 far 0 60 0 - 9.4-11.8 Violated in 2 structures by 0.07 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 1 out of 22 assignments used, quality = 0.90: HB2 PRO 112 + QD2 LEU 62 OK 90 100 90 100 1.6-18.5 3752=73, 3792/2.1=57, 1.8/3751=53, 2.3/3747=51...(37) HB3 PRO 58 - QD2 LEU 62 poor 18 71 25 - 4.5-7.1 HB2 PRO 112 - QD2 LEU 362 far 10 100 10 - 1.8-38.0 QB GLN 59 - QD2 LEU 62 far 5 97 5 - 4.4-6.5 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 5.5-7.8 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 5.6-17.0 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 5.7-36.8 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 5.8-16.3 HG3 PRO 98 - QD2 LEU 362 far 0 100 0 - 5.9-47.3 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 6.0-19.8 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 6.0-8.2 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 6.4-7.9 HB2 LEU 118 - QD2 LEU 362 far 0 81 0 - 7.0-35.5 QB PRO 75 - QD2 LEU 62 far 0 97 0 - 8.3-12.8 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 8.3-14.3 HG3 PRO 97 - QD2 LEU 62 far 0 100 0 - 8.6-11.6 QB GLN 105 - QD2 LEU 62 far 0 100 0 - 9.0-13.0 QB GLN 105 - QD2 LEU 362 far 0 100 0 - 9.4-24.8 QB PRO 75 - QD2 LEU 362 far 0 97 0 - 9.4-19.0 QB GLN 59 - QD2 LEU 362 far 0 97 0 - 9.5-22.3 HB3 PRO 58 - QD2 LEU 362 far 0 71 0 - 9.8-38.0 HG3 PRO 97 - QD2 LEU 362 far 0 100 0 - 9.9-44.3 Violated in 2 structures by 1.43 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 2 out of 8 assignments used, quality = 0.74: HG3 GLN 64 + QD2 LEU 62 OK 54 96 58 97 5.3-6.8 2352/2315=48, 2349/6.3=34, 2351/888=31, 908/7.5=21...(15) HG2 GLU 113 + QD2 LEU 62 OK 43 60 73 100 3.0-19.6 1.8/3834=69, ~3835=58, 1266/1275=49, 3833=44...(17) HG2 GLN 59 - QD2 LEU 62 far 15 99 15 - 5.6-8.1 HG2 GLU 113 - QD2 LEU 362 far 5 60 8 - 4.7-34.1 HB3 CYS 69 - QD2 LEU 62 far 2 93 3 - 5.8-8.5 QB GLU 90 - QD2 LEU 62 far 2 76 3 - 6.1-7.6 QB GLU 90 - QD2 LEU 362 far 0 76 0 - 8.6-20.2 HG2 GLN 59 - QD2 LEU 362 far 0 99 0 - 9.0-37.5 Violated in 12 structures by 0.45 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 3 out of 5 assignments used, quality = 0.96: HB2 PHE 92 + QD2 LEU 62 OK 73 73 100 100 2.4-3.5 2.4/147=69, 154/166=48, 429/2317=43, 3.0/3228=39...(21) HB3 PHE 92 + QD2 LEU 62 OK 65 65 100 100 1.7-2.6 2.4/147=69, 1.8/3238=48, 4.4/166=41, 3.0/3228=39...(21) HD2 ARG 66 + QD2 LEU 62 OK 53 97 65 84 3.4-7.5 940/948=31, 2422/6.2=20, 2277/2.1=19, 8.4/2374=10...(16) HE2 LYS 80 - QD2 LEU 62 far 0 100 0 - 8.9-15.5 HD2 ARG 78 - QD2 LEU 62 far 0 92 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 7.5-11.2 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 = 0.99: QG1 VAL 88 + QD1 LEU 62 OK 99 100 100 99 2.4-4.4 2262/2.1=71, 2288/2.1=51, 3796/3791=40, 3794/3792=37...(15) QD1 LEU 118 - QD1 LEU 62 poor 17 63 28 - 4.2-13.4 QD2 LEU 118 - QD1 LEU 62 poor 12 97 23 57 4.4-12.3 1297/1299=18, 1286/1288=16, 7.5/1619=13, 1681/2272=13...(7) QG2 ILE 100 - QD1 LEU 62 far 7 100 8 - 5.1-11.2 QD1 ILE 100 - QD1 LEU 62 far 6 73 8 - 4.6-13.3 QD2 LEU 118 - QD1 LEU 362 far 2 97 3 - 5.0-14.0 QD1 LEU 118 - QD1 LEU 362 far 2 63 3 - 4.8-16.1 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 5.5-10.3 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 6.8-18.8 QG1 VAL 77 - QD1 LEU 62 far 0 100 0 - 6.9-17.2 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 7.3-20.3 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 7.4-11.0 QG2 VAL 77 - QD1 LEU 62 far 0 87 0 - 8.0-15.3 HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 8.5-42.3 QG2 VAL 77 - QD1 LEU 362 far 0 87 0 - 8.7-10.5 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 9.2-09.1 QG1 VAL 77 - QD1 LEU 362 far 0 100 0 - 9.3-11.2 Violated in 9 structures by 0.16 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 4 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.1-3.1 3.1=100 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.2-7.2 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + QD1 LEU 62 OK 79 97 85 97 1.6-13.2 1678/2.1=40, 4.6/1619=32, 2.9/1288=31, 1691/978=30...(20) QB ALA 115 - QD1 LEU 362 far 10 97 10 - 1.8-16.5 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 7.1-9.1 HB3 LEU 93 - QD1 LEU 362 far 0 71 0 - 7.5-40.1 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 1 out of 17 assignments used, quality = 0.96: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.4 3.1=100 QB LEU 84 - QD1 LEU 62 far 5 98 5 - 4.6-8.3 QD LYS 80 - QD1 LEU 62 far 0 76 0 - 5.3-15.0 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 5.5-16.0 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 6.0-39.3 QE MET 83 - QD1 LEU 62 far 0 98 0 - 6.5-12.6 HB2 ARG 108 - QD1 LEU 62 far 0 100 0 - 7.1-18.2 HG2 ARG 70 - QD1 LEU 62 far 0 83 0 - 7.6-13.3 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 7.8-12.8 HG3 ARG 103 - QD1 LEU 62 far 0 81 0 - 7.9-16.2 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 8.3-12.7 QB ARG 48 - QD1 LEU 362 far 0 87 0 - 8.6-20.4 HG3 ARG 103 - QD1 LEU 362 far 0 81 0 - 9.0-40.3 HG3 ARG 123 - QD1 LEU 362 far 0 96 0 - 9.1-42.2 HB2 LEU 86 - QD1 LEU 62 far 0 100 0 - 9.5-13.0 HB2 ARG 108 - QD1 LEU 362 far 0 100 0 - 9.8-36.2 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 = 0.97: HB3 PRO 112 + QD1 LEU 62 OK 85 95 90 100 2.3-18.2 3791=60, 1.8/3792=54, 3751/2.1=50, ~2266=45...(31) QB ALA 61 + QD1 LEU 62 OK 73 100 75 97 2.8-5.5 882/889=50, 1595/2.1=49, 1596=47, 158/2302=21...(15) HB3 GLU 113 + QD1 LEU 62 OK 26 76 35 98 3.5-20.2 3.0/3837=50, 3.0/3835=36, 3.0/3832=35, 4.0/1274=32...(20) HB3 PRO 112 - QD1 LEU 362 far 9 95 10 - 3.0-36.5 HB3 PRO 109 - QD1 LEU 62 far 7 98 8 - 4.0-17.2 HB3 GLU 113 - QD1 LEU 362 far 4 76 5 - 4.0-36.8 HB3 PRO 109 - QD1 LEU 362 far 2 98 3 - 4.9-38.0 HG LEU 96 - QD1 LEU 62 far 0 81 0 - 5.2-9.6 HB3 ARG 103 - QD1 LEU 362 far 0 81 0 - 7.0-41.5 HB3 ARG 103 - QD1 LEU 62 far 0 81 0 - 7.1-14.6 HB2 LYS 80 - QD1 LEU 62 far 0 78 0 - 8.4-16.7 Violated in 2 structures by 0.09 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 3 out of 18 assignments used, quality = 0.99: HB2 PRO 112 + QD1 LEU 62 OK 90 100 90 100 1.8-19.3 2266/2.1=70, 3792=63, 1.8/3791=56, 2.3/3745=40...(36) QB GLN 59 + QD1 LEU 62 OK 89 97 93 99 2.0-5.2 2.5/2196=54, 4.0/857=31, 3.3/842=29, 2.5/2207=29...(20) HB3 PRO 58 + QD1 LEU 62 OK 49 71 80 87 2.6-5.6 2138/1619=38, 4.9/2196=30, 4.1/842=26, 159/2302=15...(12) QB GLU 114 - QD1 LEU 62 far 12 93 13 - 4.7-17.5 HB2 PRO 112 - QD1 LEU 362 far 10 100 10 - 1.8-37.0 QB GLU 114 - QD1 LEU 362 far 2 93 3 - 4.9-21.3 HB2 GLU 60 - QD1 LEU 62 far 2 68 3 - 5.1-7.7 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 5.4-38.5 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 5.5-37.2 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 5.5-15.4 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 5.7-9.0 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 6.6-9.2 HG3 PRO 98 - QD1 LEU 362 far 0 100 0 - 6.8-48.7 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 6.9-15.4 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 8.0-12.2 QB PRO 75 - QD1 LEU 62 far 0 97 0 - 8.8-14.3 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 9.0-13.2 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 9.5-45.0 Violated in 1 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 = 0.94: HG2 GLN 59 + QD1 LEU 62 OK 78 87 90 100 3.4-6.1 4.0/2196=55, 3.5/857=51, 2206/1619=48, 1.8/2207=48...(13) HG2 GLU 113 + QD1 LEU 62 OK 72 85 85 100 1.8-21.2 1.8/3835=65, 3.6/3837=61, 3832=57, 1266/1274=49...(18) HG2 GLU 113 - QD1 LEU 362 far 8 85 10 - 2.8-35.9 HG3 GLN 64 - QD1 LEU 62 far 2 100 3 - 5.8-7.9 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 7.1-10.8 QB GLU 90 - QD1 LEU 362 far 0 95 0 - 7.4-19.1 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 8.0-9.3 Violated in 6 structures by 0.15 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 2 out of 3 assignments used, quality = 0.95: HB2 PHE 92 + QD1 LEU 62 OK 85 85 100 100 3.8-5.2 3238/2.1=69, ~147=68, 4.4/2302=55, ~3228=47...(14) HD2 ARG 66 + QD1 LEU 62 OK 64 99 80 81 2.5-8.4 2422/6.2=39, 2268/2.1=26, 1290/4.0=18, 6.0/2306=15...(9) HE2 LYS 80 - QD1 LEU 62 far 0 100 0 - 8.0-16.7 Violated in 0 structures by 0.00 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 73 - HG LEU 62 far 0 98 0 - 8.6-13.7 Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 2 out of 5 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 3.1-4.7 2361/2.1=90, 887/884=66, ~2374=64, ~2375=55...(18) QD2 LEU 89 + HG LEU 62 OK 22 65 53 65 3.7-8.7 6.5/2288=32, 3200/2298=25, 3744/3742=15, 979/982=13 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 6.5-11.0 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 7.4-11.1 QD2 LEU 89 - HG LEU 362 far 0 65 0 - 9.4-39.0 Violated in 1 structures by 0.01 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 11 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.3-3.0 3.0=100 QB LEU 84 - HG LEU 62 far 0 100 0 - 5.2-9.4 HG LEU 89 - HG LEU 62 far 0 60 0 - 6.2-11.3 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 7.0-19.9 QD LYS 80 - HG LEU 62 far 0 85 0 - 7.6-17.2 QE MET 83 - HG LEU 62 far 0 95 0 - 8.3-14.7 HG3 PRO 109 - HG LEU 362 far 0 96 0 - 8.7-67.1 HB2 ARG 108 - HG LEU 62 far 0 100 0 - 9.0-22.8 HG3 ARG 103 - HG LEU 62 far 0 89 0 - 9.3-19.7 HG LEU 89 - HG LEU 362 far 0 60 0 - 9.4-65.2 HG2 ARG 70 - HG LEU 62 far 0 90 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 4.48 A): 3 out of 8 assignments used, quality = 0.96: QB ALA 61 + HG LEU 62 OK 79 99 80 100 3.4-6.2 882/884=81, 1596/2.1=73, 1595/2.1=73, 1598/2280=36...(16) HB3 PRO 112 + HG LEU 62 OK 70 78 90 100 1.6-22.2 ~2266=65, 3791/2.1=63, 3751/2.1=60, ~3752=60...(31) QB ARG 66 + HG LEU 62 OK 42 71 70 85 3.6-7.4 2426/2288=37, ~948=34, 5.8/2280=26, ~2277=14...(8) HB3 PRO 112 - HG LEU 362 far 8 78 10 - 3.6-65.0 HG LEU 96 - HG LEU 62 far 7 96 8 - 5.5-10.6 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 6.6-20.6 HB3 PRO 109 - HG LEU 362 far 0 100 0 - 7.8-65.6 HB2 LYS 80 - HG LEU 62 far 0 95 0 - 9.1-19.3 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 2 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 6.6-10.5 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 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 7.7-12.7 Violated in 0 structures by 0.00 A. Peak 2285 from c13no.peaks (1.75, 1.31, 42.19 ppm; 3.17 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 4.8-9.5 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 5.8-11.8 QD LYS 80 - HB3 LEU 62 far 0 98 0 - 5.9-18.4 HG2 ARG 70 - HB3 LEU 62 far 0 99 0 - 7.4-13.0 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 8.9-22.2 HG3 PRO 109 - HB3 LEU 362 far 0 100 0 - 9.3-64.7 QE MET 83 - HB3 LEU 62 far 0 76 0 - 9.3-14.5 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 5 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 86 - HB2 LEU 345 far 0 75 0 - 6.5-60.9 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 7.9-12.0 HB3 LEU 86 - HB2 LEU 45 far 0 75 0 - 8.0-16.4 HB3 LEU 89 - HB2 LEU 345 far 0 86 0 - 8.5-57.7 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 5 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 86 - HA LEU 345 far 1 56 3 - 4.2-62.5 HB3 LEU 89 - HA LEU 345 far 0 66 0 - 5.9-59.3 HB3 LEU 86 - HA LEU 45 far 0 56 0 - 6.9-15.2 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 7.5-10.9 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 1 out of 15 assignments used, quality = 1.00: QG1 VAL 88 + HG LEU 62 OK 100 100 100 100 2.1-5.1 2262/2.1=83, 2270/2.1=79, 886/884=60, ~3148=37...(12) QD1 LEU 93 - HG LEU 62 far 12 68 18 - 4.6-9.5 QD1 ILE 100 - HG LEU 62 far 3 60 5 - 5.9-15.4 QG2 ILE 100 - HG LEU 62 far 2 98 3 - 5.9-13.0 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 6.2-16.3 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 6.3-14.7 HB3 LEU 96 - HG LEU 62 far 0 97 0 - 6.4-12.7 QD1 LEU 118 - HG LEU 362 far 0 76 0 - 7.1-39.2 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 7.6-36.8 QD1 LEU 93 - HG LEU 362 far 0 68 0 - 7.8-39.7 QG2 ILE 100 - HG LEU 362 far 0 98 0 - 8.0-42.5 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 8.6-44.2 QG1 VAL 77 - HG LEU 62 far 0 99 0 - 8.6-20.8 QG2 VAL 77 - HG LEU 62 far 0 76 0 - 9.2-18.9 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 9.3-13.0 Violated in 2 structures by 0.02 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 3 out of 15 assignments used, quality = 0.98: HA PRO 112 + QD2 LEU 62 OK 86 96 90 100 1.6-17.8 2.3/2266=64, 3746=53, 2.3/3751=48, 3745/2.1=44...(31) HA PHE 92 + QD2 LEU 62 OK 69 71 100 98 3.1-4.6 3.7/147=42, 3.0/2317=38, 3.0/3238=33, 3230/2361=32...(16) HA GLN 59 + QD2 LEU 62 OK 54 96 58 99 3.5-5.2 2196/2.1=54, 877/888=44, 2195=42, 2198/3.1=33...(16) HA PRO 112 - QD2 LEU 362 far 10 96 10 - 1.8-38.0 HB3 SER 111 - QD2 LEU 62 far 5 68 8 - 2.5-20.2 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 5.6-35.6 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 6.2-7.3 QA GLY 121 - QD2 LEU 62 far 0 98 0 - 7.3-11.7 HA GLN 105 - QD2 LEU 62 far 0 99 0 - 7.9-15.6 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 8.1-11.6 HA GLN 105 - QD2 LEU 362 far 0 99 0 - 8.3-39.3 QA GLY 106 - QD2 LEU 62 far 0 90 0 - 8.7-16.4 QA GLY 127 - QD2 LEU 62 far 0 100 0 - 9.6-21.2 HA GLN 71 - QD2 LEU 62 far 0 97 0 - 9.7-13.9 HA GLN 91 - QD2 LEU 362 far 0 100 0 - 9.9-37.2 Violated in 1 structures by 0.00 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 2 out of 15 assignments used, quality = 0.99: HA GLN 59 + QD1 LEU 62 OK 95 96 100 100 1.7-3.7 2196=66, 877/889=42, 2195/2.1=40, 2198/3.1=33...(20) HA PRO 112 + QD1 LEU 62 OK 86 96 90 100 1.5-17.7 2.3/3791=48, 3746/2.1=47, 2.3/3792=46, 3745=41...(28) HA PRO 112 - QD1 LEU 362 far 10 96 10 - 1.7-38.0 HB3 SER 111 - QD1 LEU 62 far 7 68 10 - 3.8-20.4 HA PHE 92 - QD1 LEU 62 far 4 71 5 - 4.8-6.4 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 5.2-37.4 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 6.8-12.2 QA GLY 121 - QD1 LEU 362 far 0 98 0 - 8.0-22.7 HA GLN 82 - QD1 LEU 62 far 0 92 0 - 8.1-12.6 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 8.4-14.7 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 8.6-9.5 QA GLY 127 - QD1 LEU 62 far 0 100 0 - 8.8-19.5 QA GLY 106 - QD1 LEU 62 far 0 90 0 - 8.8-15.8 HA GLN 71 - QD1 LEU 62 far 0 97 0 - 9.4-15.9 HB3 SER 79 - QD1 LEU 62 far 0 60 0 - 9.4-16.7 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 9 assignments used, quality = 1.00: HA GLN 59 + HG LEU 62 OK 96 96 100 100 2.7-4.9 2196/2.1=80, 877/884=76, 2195/2.1=66, 2.9/839=56...(15) HA PRO 112 + HG LEU 62 OK 86 96 90 100 1.8-21.5 3746/2.1=74, 3745/2.1=71, ~2266=58, ~3752=53...(26) HA PHE 92 + HG LEU 62 OK 36 71 53 98 4.6-7.3 3228/2.1=44, ~2317=40, ~1172=38, ~3238=37...(12) HA PRO 112 - HG LEU 362 far 10 96 10 - 3.8-66.3 HB3 SER 111 - HG LEU 62 far 7 68 10 - 5.2-24.9 HB3 SER 111 - HG LEU 362 far 0 68 0 - 7.0-64.6 HA GLN 91 - HG LEU 62 far 0 100 0 - 8.9-10.9 QA GLY 121 - HG LEU 62 far 0 98 0 - 9.8-14.4 HA GLN 105 - HG LEU 62 far 0 99 0 - 10.0-18.2 Violated in 0 structures by 0.00 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 9 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.3-3.6 3.6=100 H GLU 90 - HA LEU 345 far 0 82 0 - 7.7-61.4 H GLU 90 - HA LEU 62 far 0 100 0 - 7.7-9.4 H HIS 51 - HA LEU 62 far 0 87 0 - 7.9-10.2 H ALA 117 - HA LEU 62 far 0 89 0 - 8.6-17.9 H ALA 117 - HA LEU 362 far 0 89 0 - 8.7-61.2 H THR 56 - HA LEU 345 far 0 47 0 - 9.3-67.4 H GLU 90 - HA LEU 45 far 0 82 0 - 9.6-13.4 H THR 56 - HA LEU 62 far 0 65 0 - 9.9-11.5 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 85 100 100 3.0-3.9 2315/147=49, 202/3.6=43, 203=43, 2408/2369=34...(20) H ARG 66 + HA LEU 62 OK 60 63 100 96 2.6-5.0 5.0/2369=27, 948/147=26, 211=25, 2319/5.4=24...(18) HE ARG 44 - HA LEU 45 poor 11 71 40 39 2.5-8.1 ~1818=30, 8.4=13 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 3 out of 4 assignments used, quality = 0.99: H GLN 64 + HA LEU 62 OK 91 97 100 94 3.6-4.6 180/3.6=49, 911/5.0=30, 201/203=17, 6.5=16...(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 2.9=100 H LEU 93 - HA LEU 62 far 0 100 0 - 6.0-7.9 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 8 assignments used, quality = 0.94: H ALA 116 + HB2 LEU 62 OK 80 97 83 100 4.3-21.4 2297/1.8=94, 978/3.1=77, 977/3.1=71, ~1619=54...(13) H GLN 59 + HB2 LEU 62 OK 68 68 100 100 4.1-5.7 838=68, 2.9/2198=65, 839/3.0=50, 161/883=48...(15) H ALA 116 - HB2 LEU 362 far 7 97 8 - 4.6-64.9 H LEU 89 - HB2 LEU 62 far 0 99 0 - 7.7-9.7 H LEU 68 - HB2 LEU 62 far 0 100 0 - 8.7-10.9 H LEU 89 - HB2 LEU 345 far 0 98 0 - 9.7-59.8 H LEU 68 - HB2 LEU 45 far 0 100 0 - 9.7-14.1 H GLN 101 - HB2 LEU 62 far 0 85 0 - 10.0-17.2 Violated in 3 structures by 0.09 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 6 assignments used, quality = 0.81: H ALA 63 + HB3 LEU 62 OK 81 81 100 100 2.8-4.2 901=79, 899/1.8=76, 176/885=60, 2299/3.0=51...(13) H ALA 117 - HB3 LEU 62 far 0 97 0 - 6.0-19.5 H ALA 117 - HB3 LEU 362 far 0 97 0 - 7.0-61.6 H GLY 94 - HB3 LEU 62 far 0 68 0 - 8.0-11.0 H GLU 90 - HB3 LEU 62 far 0 100 0 - 8.2-10.8 H HIS 51 - HB3 LEU 62 far 0 73 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.62: H ALA 116 + HB3 LEU 62 OK 62 97 65 99 4.1-21.2 978/3.1=61, 977/3.1=55, ~1619=38, ~1618=37...(13) H GLN 59 - HB3 LEU 62 poor 17 68 25 - 4.3-7.2 H ALA 116 - HB3 LEU 362 far 5 97 5 - 4.9-63.5 H LEU 89 - HB3 LEU 62 far 2 99 3 - 6.0-9.2 H LEU 68 - HB3 LEU 62 far 0 100 0 - 8.1-10.6 H GLN 101 - HB3 LEU 62 far 0 85 0 - 9.6-17.4 Violated in 18 structures by 2.75 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 4 assignments used, quality = 0.98: QD PHE 92 + HG LEU 62 OK 97 97 100 100 2.0-4.9 147/2.1=96, 186/884=77, ~166=72, ~2302=59...(23) HE22 GLN 59 + HG LEU 62 OK 21 93 23 100 4.8-8.1 857/2.1=80, ~852=64, ~853=61, 164/839=55...(11) H LEU 96 - HG LEU 62 far 0 99 0 - 6.9-11.2 HE22 GLN 107 - HG LEU 62 far 0 63 0 - 8.9-20.6 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 4.90 A): 1 out of 7 assignments used, quality = 0.81: H ALA 63 + HG LEU 62 OK 81 81 100 100 3.2-5.4 176/884=79, 2296/3.0=77, 1878/3.0=74, 5.5=72...(13) H ALA 117 - HG LEU 62 poor 19 97 20 - 5.2-17.4 H ALA 117 - HG LEU 362 far 0 97 0 - 6.8-64.0 H GLY 94 - HG LEU 62 far 0 68 0 - 7.8-10.5 H GLU 90 - HG LEU 62 far 0 100 0 - 8.1-10.3 H HIS 51 - HG LEU 62 far 0 73 0 - 9.4-12.8 H GLY 94 - HG LEU 362 far 0 68 0 - 9.7-67.3 Violated in 11 structures by 0.22 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 1.8-4.5 884=85, 888/2.1=59, 2304/2.1=58, 883/3.0=58...(20) H GLN 64 - HG LEU 62 far 7 97 8 - 5.0-7.0 H LEU 93 - HG LEU 62 far 0 100 0 - 6.0-8.4 Violated in 11 structures by 0.32 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 3 out of 8 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 2.0-4.1 147/2.1=88, 2.2/2302=61, ~166=55, 186/889=47...(23) HE22 GLN 59 + QD1 LEU 62 OK 87 100 88 100 3.3-5.8 857=80, 856/1619=71, 1.7/852=59, 867/2196=49...(14) HZ PHE 92 + QD1 LEU 62 OK 73 73 100 99 2.4-4.7 2.2/2302=61, ~166=55, 176/1619=48, 2308/2.1=36...(14) HE22 GLN 107 - QD1 LEU 62 far 0 90 0 - 6.8-17.1 H LEU 96 - QD1 LEU 62 far 0 85 0 - 6.9-9.4 H LEU 96 - QD1 LEU 362 far 0 85 0 - 8.4-40.4 HE22 GLN 107 - QD1 LEU 362 far 0 90 0 - 8.9-38.3 HE22 GLN 59 - QD1 LEU 362 far 0 100 0 - 9.6-39.7 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.83: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 1.8-4.0 166/2.1=78, 1657/1619=77, ~147=68, ~2298=41...(24) QD PHE 50 - QD1 LEU 62 far 0 100 0 - 6.5-8.0 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.58 A): 2 out of 8 assignments used, quality = 0.96: H ALA 117 + QD1 LEU 62 OK 87 100 88 100 3.8-15.4 1294/1619=86, 1299=73, 533/978=62, 575/3837=40...(12) H ALA 63 + QD1 LEU 62 OK 65 65 100 100 2.8-4.9 4.8=84, 2296/3.1=67, 2299/2.1=66, 1878/3.1=54...(16) H ALA 117 - QD1 LEU 362 far 10 100 10 - 3.9-36.7 H GLU 90 - QD1 LEU 62 far 0 99 0 - 7.0-8.5 H GLY 94 - QD1 LEU 62 far 0 83 0 - 7.5-8.6 H GLY 94 - QD1 LEU 362 far 0 83 0 - 8.7-37.7 H GLU 90 - QD1 LEU 362 far 0 99 0 - 8.9-34.0 H VAL 77 - QD1 LEU 62 far 0 68 0 - 10.0-18.3 Violated in 1 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.95: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 2.1-4.2 889=93, 884/2.1=88, 888/2.1=79, 883/3.1=73...(25) H GLN 64 - QD1 LEU 62 far 12 100 13 - 4.4-6.7 H LEU 93 - QD1 LEU 62 far 5 100 5 - 5.5-6.7 H LEU 93 - QD1 LEU 362 far 0 100 0 - 9.4-38.0 Violated in 3 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 2 out of 7 assignments used, quality = 0.96: H ALA 116 + QD1 LEU 62 OK 88 97 90 100 1.8-16.7 2.9/1619=81, 978=80, 977/2.1=57, 2297/3.1=55...(26) H GLN 59 + QD1 LEU 62 OK 68 68 100 100 3.3-5.1 2.9/2196=65, 840/1619=41, 839/2.1=39, ~2195=35...(23) H ALA 116 - QD1 LEU 362 far 10 97 10 - 2.0-38.3 H LEU 89 - QD1 LEU 62 far 7 99 8 - 5.6-7.2 H LEU 68 - QD1 LEU 62 far 0 100 0 - 6.7-10.1 H GLN 101 - QD1 LEU 362 far 0 85 0 - 7.5-44.6 H GLN 101 - QD1 LEU 62 far 0 85 0 - 8.2-12.7 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 = 0.94: H LEU 65 + QD1 LEU 62 OK 85 85 100 100 4.8-6.8 2315/2.1=91, 202/4.8=52, 934/5.8=46, 2293/4.0=41...(11) H ARG 66 + QD1 LEU 62 OK 61 63 100 97 3.7-6.5 948/2.1=54, 2767/2270=52, 2319/6.2=34, 2293/4.0=29...(11) Violated in 10 structures by 0.12 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A): 1 out of 5 assignments used, quality = 0.78: H GLU 113 + QD1 LEU 62 OK 78 87 90 100 2.6-20.4 1274=87, 2.9/3837=81, 1275/2.1=66, 3.9/3791=62...(22) H GLY 110 - QD1 LEU 62 far 11 63 18 - 5.1-17.2 H GLU 113 - QD1 LEU 362 far 9 87 10 - 2.7-37.0 H GLY 110 - QD1 LEU 362 far 0 63 0 - 6.5-39.2 H VAL 88 - QD1 LEU 62 far 0 95 0 - 6.6-8.7 Violated in 2 structures by 1.21 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 2 out of 7 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 62 OK 100 100 100 100 1.6-2.6 147=100, 2.2/166=66, 2.4/3238=41, 1687/1678=40...(32) HZ PHE 92 + QD2 LEU 62 OK 71 73 98 99 3.3-5.0 2.2/166=66, 3.8/147=47, 176/1618=34, 174/3950=34...(18) HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 5.4-8.2 H LEU 96 - QD2 LEU 62 far 0 85 0 - 6.1-8.1 HE22 GLN 107 - QD2 LEU 62 far 0 90 0 - 6.3-18.0 H PHE 50 - QD2 LEU 62 far 0 81 0 - 8.0-9.4 HE22 GLN 59 - QD2 LEU 362 far 0 100 0 - 8.7-38.1 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 2 out of 3 assignments used, quality = 0.97: QE PHE 92 + QD2 LEU 62 OK 93 93 100 100 2.5-3.4 166=93, 2.2/147=82, 2302/2.1=56, 1657/1618=54...(30) QD PHE 50 + QD2 LEU 62 OK 56 97 60 97 4.9-6.3 281/2374=63, 284/2361=59, 277/1595=46, 283/2375=35...(9) HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 2 out of 8 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 62 OK 100 100 100 100 4.0-5.7 319/2374=70, 315/2367=53, 425/2317=50, 2397/2361=49...(13) H GLU 67 + QD2 LEU 62 OK 68 78 88 99 5.3-7.0 4.6/948=53, 954/2367=35, 7.4/2374=35, 7.4/2361=34...(14) HZ2 TRP 72 - QD2 LEU 62 far 0 100 0 - 9.1-14.0 H ILE 100 - QD2 LEU 362 far 0 100 0 - 9.2-43.6 H ARG 103 - QD2 LEU 62 far 0 98 0 - 9.5-14.5 H TRP 72 - QD2 LEU 62 far 0 83 0 - 9.6-12.3 H ILE 100 - QD2 LEU 62 far 0 100 0 - 9.8-14.1 QE PHE 47 - QD2 LEU 362 far 0 100 0 - 9.8-19.5 Violated in 3 structures by 0.01 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.37 A): 2 out of 7 assignments used, quality = 0.88: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 4.1-4.8 904=76, 3.6/147=69, 2296/3.1=63, 176/888=62...(18) H GLU 90 + QD2 LEU 62 OK 38 100 40 96 5.0-6.6 3.6/3177=51, 406/2317=38, 404/1133=29, 403/2312=25...(12) H ALA 117 - QD2 LEU 62 far 5 97 5 - 5.2-13.9 H ALA 117 - QD2 LEU 362 far 2 97 3 - 5.7-35.1 H GLY 94 - QD2 LEU 62 far 0 68 0 - 6.1-7.1 H HIS 51 - QD2 LEU 62 far 0 73 0 - 7.8-9.6 H GLY 94 - QD2 LEU 362 far 0 68 0 - 9.5-39.7 Violated in 10 structures by 0.08 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 2 out of 5 assignments used, quality = 0.99: H GLN 91 + QD2 LEU 62 OK 96 99 98 100 5.1-6.3 413/2317=70, 1153/2374=65, 1149/147=65, 1159/2262=59...(18) H ALA 115 + QD2 LEU 62 OK 73 81 90 100 4.2-17.0 2.9/1678=81, 1288/2.1=68, 1285/1618=59, 565/977=57...(15) H ALA 115 - QD2 LEU 362 far 8 81 10 - 4.3-36.3 H VAL 119 - QD2 LEU 62 far 4 76 5 - 5.6-11.5 H VAL 119 - QD2 LEU 362 far 0 76 0 - 7.0-37.1 Violated in 3 structures by 0.06 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 3 out of 3 assignments used, quality = 0.99: H LEU 93 + QD2 LEU 62 OK 94 100 98 97 4.3-5.2 1173=42, 4.5/147=38, 419/2317=36, 444/3238=33...(16) H LEU 62 + QD2 LEU 62 OK 85 85 100 100 2.3-4.2 888=85, 884/2.1=70, 3.0/147=62, 2304/2.1=58...(30) H GLN 64 + QD2 LEU 62 OK 40 97 43 98 4.6-6.1 180/904=42, 4.6/2315=30, 911/5.8=26, 2294/147=22...(21) Violated in 1 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 2 out of 9 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 62 OK 98 99 100 100 3.8-5.2 3.0/3177=57, 4.3/2262=51, 3813/3747=45, 1133=39...(16) H ALA 116 + QD2 LEU 62 OK 88 97 90 100 3.7-15.4 2.9/1618=78, 977=71, 978/2.1=69, 2297/3.1=58...(21) H ALA 116 - QD2 LEU 362 far 10 97 10 - 4.1-36.7 H GLN 59 - QD2 LEU 62 far 9 68 13 - 5.4-6.6 H LEU 68 - QD2 LEU 62 far 0 100 0 - 6.2-8.5 H GLN 101 - QD2 LEU 362 far 0 85 0 - 8.1-43.2 H GLN 101 - QD2 LEU 62 far 0 85 0 - 8.2-12.8 H GLN 59 - QD2 LEU 362 far 0 68 0 - 9.6-37.9 H GLY 127 - QD2 LEU 62 far 0 68 0 - 9.6-22.7 Violated in 2 structures by 0.02 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 3.8-5.2 938=70, 2400/2361=64, 2408/2374=62, 2393/2375=51...(21) HE ARG 44 - QD2 LEU 62 far 0 98 0 - 9.9-15.5 Violated in 10 structures by 0.19 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.97: H GLU 113 + QD2 LEU 62 OK 86 96 90 100 2.9-19.0 1275=87, 1274/2.1=73, 3.9/2266=70, 3.6/3746=65...(23) H VAL 88 + QD2 LEU 62 OK 80 85 95 99 4.7-6.1 3.9/2262=64, 3.9/3148=41, 5.9/3177=36, 3.0/3141=35...(16) H GLU 113 - QD2 LEU 362 far 10 96 10 - 4.1-35.2 H GLY 110 - QD2 LEU 62 far 6 78 8 - 5.4-19.0 H GLY 110 - QD2 LEU 362 far 0 78 0 - 6.5-37.6 Violated in 2 structures by 0.07 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + QD2 LEU 62 OK 98 98 100 100 3.7-4.6 1172=82, 2401/2361=61, 4.5/147=57, 3.0/3228=56...(21) Violated in 3 structures by 0.03 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.9 2.9=100 H ALA 117 - HA ALA 63 far 0 65 0 - 8.8-22.6 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + HA ALA 63 OK 97 98 100 99 3.1-4.1 213=56, 208/3.6=38, 940/2422=36, 2439/2421=31...(16) Violated in 5 structures by 0.06 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 2 out of 2 assignments used, quality = 0.99: H LEU 62 + HA ALA 63 OK 94 95 100 99 4.9-5.3 876=76, 176/2.9=69, 883/6.1=25, 885/6.1=25...(17) H GLN 64 + HA ALA 63 OK 78 78 100 100 3.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 2 out of 5 assignments used, quality = 0.89: HG2 GLN 64 + QB ALA 63 OK 84 85 100 99 3.0-4.6 2326=66, 907/911=50, 3.5/917=40, 3.5/926=39...(13) HB3 ASP 120 + QB ALA 117 OK 32 36 90 98 3.9-6.5 3899/2.1=74, ~1492=50, 1.8/1490=34, ~1289=32...(10) HB3 ASP 120 - QB ALA 417 far 0 36 0 - 6.8-41.2 HB3 ASP 120 - QB ALA 63 far 0 68 0 - 8.3-15.8 HB3 ASP 120 - QB ALA 363 far 0 68 0 - 9.4-33.8 Violated in 4 structures by 0.04 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 15 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 2.1-2.4 2.5=100 QB PRO 40 - QB GLN 71 poor 19 83 23 - 1.7-8.4 HG2 GLN 71 - QB GLU 67 poor 14 53 28 - 2.9-5.9 HG2 GLN 64 - HB2 GLU 60 far 4 56 8 - 4.5-6.4 HA ARG 44 - QB GLN 71 far 2 87 3 - 4.4-8.8 QB PRO 40 - QB GLN 371 far 2 83 3 - 3.3-30.7 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 5.0-6.7 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 6.8-18.9 HA ARG 44 - QB GLU 67 far 0 64 0 - 7.4-10.9 QB PRO 40 - QB GLU 67 far 0 61 0 - 7.5-12.7 QB PRO 40 - QB GLU 367 far 0 61 0 - 7.9-27.7 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.3-10.1 HB3 ASP 120 - HB2 GLU 360 far 0 55 0 - 9.0-66.0 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 9.3-12.7 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 7 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 68 - HB2 GLN 64 far 2 87 3 - 4.3-8.8 QB GLU 67 - HB2 GLN 64 far 2 76 3 - 4.3-6.1 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 6.1-9.0 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 6.3-8.5 QG GLU 90 - HB2 GLN 364 far 0 100 0 - 8.8-50.8 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 8.8-11.5 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 7 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 7.4-13.1 HG2 GLN 59 - HB2 GLN 64 far 0 71 0 - 8.8-12.8 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 9.3-11.5 HG2 GLU 113 - HB2 GLN 64 far 0 96 0 - 9.6-25.8 QB GLU 90 - HB2 GLN 364 far 0 99 0 - 9.6-50.4 QB GLU 90 - HB2 GLN 64 far 0 99 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2325 from c13no.peaks (2.73, 2.48, 34.43 ppm; 2.57 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 9.3-11.9 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 3 assignments used, quality = 0.92: QB ALA 63 + HG2 GLN 64 OK 92 92 100 100 3.0-4.6 911/907=69, 2321=56, 2.9/895=47, 4.9/159=43...(13) QG ARG 66 - HG2 GLN 64 poor 13 65 20 - 5.2-8.4 HB2 LEU 96 - HG2 GLN 64 far 0 83 0 - 9.5-13.6 Violated in 4 structures by 0.07 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 - 7.1-12.8 Violated in 20 structures by 6.34 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 2 89 3 - 5.9-12.8 Violated in 20 structures by 5.61 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.87: HA ALA 61 + HG2 GLN 64 OK 87 87 100 100 1.7-3.1 2349/1.8=92, 2330/3.0=70, 3.6/879=46, 207/2340=46...(10) HB THR 56 - HG2 GLN 64 far 5 99 5 - 4.9-8.0 HA ALA 55 - HG2 GLN 364 far 0 85 0 - 9.8-71.8 Violated in 0 structures by 0.00 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.94: HA ALA 61 + HB2 GLN 64 OK 94 95 100 99 2.7-5.0 2349/2334=71, 2329/3.0=54, 71/264=54, 207/931=46...(9) HB THR 56 - HB2 GLN 64 far 0 95 0 - 6.8-9.6 Violated in 12 structures by 0.23 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 18 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.6 3.0=100 HA GLN 64 + QB GLU 67 OK 56 68 100 83 2.0-3.8 2454/2.5=33, 2453/2.5=33, 1340=31, 214/3.4=19...(8) HA ALA 63 - QB GLU 67 poor 18 49 65 55 3.6-5.5 214/3.4=16, 3.6/910=11, 2319/6.1=11, 2.1/2462=7...(10) HA PHE 50 - HB3 GLN 64 far 0 83 0 - 5.2-8.6 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 5.2-8.2 HA ARG 74 - QB GLN 71 far 0 84 0 - 5.6-8.1 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.0-6.6 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 6.5-9.5 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.4-8.3 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 7.6-8.8 HA GLN 64 - QB GLN 71 far 0 91 0 - 7.7-9.8 HD2 PRO 112 - QB GLU 67 far 0 61 0 - 8.2-28.9 HA ARG 74 - QB GLU 67 far 0 62 0 - 8.4-10.8 HA ALA 63 - QB GLN 71 far 0 70 0 - 8.6-12.4 HA PHE 50 - QB GLU 67 far 0 49 0 - 9.0-10.8 HD2 PRO 112 - QB GLU 367 far 0 61 0 - 9.1-41.5 HA TYR 52 - QB GLU 67 far 0 49 0 - 9.9-12.9 HA PHE 50 - HB2 GLU 60 far 0 40 0 - 10.0-13.0 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 7 assignments used, quality = 0.97: HA ALA 61 + HB3 GLN 64 OK 90 95 98 98 4.2-5.1 2330/1.8=65, 2349/2335=61, 2329/3.0=45, 207/4.6=31...(8) HA ALA 61 + HB2 GLU 60 OK 46 49 98 96 4.0-5.0 2.1/1607=41, ~2252=38, 3.0/891=31, ~1606=31...(14) HB THR 56 + HB2 GLU 60 OK 39 49 80 100 3.4-5.8 2104/3.0=48, 2105/3.0=46, ~2233=46, 2103=33...(21) HB THR 56 - HB3 GLN 64 far 0 95 0 - 6.6-9.6 HA ALA 61 - QB GLU 67 far 0 60 0 - 6.9-8.7 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 7.0-8.2 HB THR 56 - QB GLU 67 far 0 60 0 - 9.3-13.5 Violated in 13 structures by 0.13 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 8.2-12.6 HG2 GLU 113 - HG2 GLN 64 far 0 89 0 - 8.3-25.8 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 8.3-10.9 QB GLU 90 - HG2 GLN 364 far 0 97 0 - 8.6-50.7 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 3 assignments used, quality = 0.98: HB2 GLN 64 + HG3 GLN 64 OK 98 100 100 98 2.2-3.0 3.0=76, 1.8/2335=65, 3.0/1339=34, 909/908=30...(10) HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 7.1-9.7 HG2 PRO 58 - HG3 GLN 64 far 0 78 0 - 9.5-11.6 Violated in 9 structures by 0.11 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A): 1 out of 6 assignments used, quality = 0.98: HB3 GLN 64 + HG3 GLN 64 OK 98 100 100 98 2.3-3.0 3.0=75, 1.8/2334=64, 3.0/1339=34, 4.0/908=23...(13) QB GLU 67 - HG3 GLN 64 far 0 76 0 - 4.5-7.2 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 4.8-7.1 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 5.0-7.6 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 5.3-10.1 QG GLU 90 - HG3 GLN 364 far 0 100 0 - 8.3-50.6 Violated in 11 structures by 0.09 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.8-4.0 3.5=100 H PHE 50 - HG2 GLN 64 far 0 85 0 - 7.4-9.5 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-3.4 3.5=100 H PHE 47 - HG2 GLN 64 far 0 99 0 - 9.5-11.9 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 7 89 8 - 4.6-8.8 Violated in 20 structures by 3.13 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.5-2.5 907=100, 908/1.8=70, 909/3.0=58, 2.9/159=52...(23) H LEU 62 + HG2 GLN 64 OK 86 95 100 91 4.0-4.8 880/1.8=43, 3.6/2329=32, 176/895=29, 879=25...(12) HE1 HIS 51 - HG2 GLN 64 far 0 71 0 - 7.7-12.1 H LEU 93 - HG2 GLN 64 far 0 100 0 - 9.5-12.6 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 2.0-3.9 939=90, 2352/1.8=84, 931/3.0=80, 3.6/159=73...(17) Violated in 0 structures by 0.00 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.57 A): 1 out of 11 assignments used, quality = 0.90: H TRP 72 + QB GLN 71 OK 90 91 100 99 2.7-3.8 4.0=69, 225/275=55, 2626/2.5=43, 1652/1628=42...(14) QE PHE 47 - QB GLU 67 far 0 46 0 - 5.5-8.0 QE PHE 47 - QB GLN 71 far 0 65 0 - 5.8-9.5 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 6.1-9.2 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 6.2-10.5 H TRP 72 - QB GLU 67 far 0 68 0 - 6.5-8.6 HZ2 TRP 72 - QB GLN 371 far 0 74 0 - 8.3-44.2 QE PHE 47 - HB2 GLU 360 far 0 37 0 - 9.0-48.2 HZ2 TRP 72 - QB GLU 67 far 0 53 0 - 9.5-13.8 HZ2 TRP 72 - QB GLU 367 far 0 53 0 - 9.5-46.1 HZ2 TRP 72 - HB2 GLU 360 far 0 43 0 - 9.9-62.3 Violated in 3 structures by 0.03 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 poor 16 78 20 - 4.5-8.8 Violated in 20 structures by 2.53 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 2.7-3.5 909=100, 908/2334=61, 910/1.8=60, 907/3.0=58...(24) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.6-7.0 HE1 HIS 51 - HB2 GLN 64 far 0 71 0 - 8.0-12.8 H LEU 93 - HB2 GLN 64 far 0 100 0 - 9.5-14.3 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 2.3-4.0 931=97, 2352/2334=60, 2348/1.8=59, 939/3.0=54...(17) Violated in 1 structures by 0.00 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.7-2.9 2.9=100 HE1 HIS 51 - HA TYR 52 far 2 43 5 - 5.0-6.5 H LEU 62 - HA TYR 52 far 0 62 0 - 5.1-7.7 H GLN 64 - HA TYR 52 far 0 70 0 - 6.6-9.2 H LEU 62 - HA GLN 64 far 0 95 0 - 6.6-7.0 H LEU 93 - HA TYR 52 far 0 71 0 - 6.7-10.0 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 0 70 0 - 5.7-9.0 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 12 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.9-3.6 909/1.8=83, 4.0=73, 908/2335=60, 907/3.0=57...(25) H GLN 64 + QB GLU 67 OK 47 67 83 85 4.0-5.7 910=28, ~2454=23, ~2453=23, 2.9/1340=22...(14) H LEU 62 + HB2 GLU 60 OK 35 49 75 94 4.6-5.3 173/4.2=42, 175/4.0=34, 882/1607=28, 2247/3.0=23...(16) H GLN 64 - HB2 GLU 60 far 0 56 0 - 5.5-6.8 H LEU 45 - QB GLN 71 far 0 65 0 - 6.1-9.8 H LEU 62 - HB3 GLN 64 far 0 95 0 - 6.6-7.1 H LEU 62 - QB GLU 67 far 0 60 0 - 7.0-9.0 HE1 HIS 51 - HB3 GLN 64 far 0 71 0 - 8.0-12.7 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 8.9-12.3 H LEU 45 - QB GLN 371 far 0 65 0 - 9.1-49.8 H LEU 45 - QB GLU 67 far 0 46 0 - 9.3-13.2 H GLN 64 - QB GLN 71 far 0 90 0 - 9.3-11.7 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 7 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 99 100 100 100 2.5-4.3 931/1.8=72, 932=61, 2352/2335=46, 939/3.0=41...(19) H LEU 65 + QB GLU 67 OK 49 67 85 86 3.8-5.3 932=36, 2478/2.5=28, 3.6/1340=18, 201/910=12...(15) HE ARG 44 - QB GLN 71 far 0 91 0 - 5.8-13.1 H LEU 65 - HB2 GLU 60 far 0 56 0 - 6.2-9.2 HE ARG 44 - QB GLN 371 far 0 91 0 - 7.9-44.6 H LEU 65 - QB GLN 71 far 0 90 0 - 8.1-10.7 HE ARG 44 - HB2 GLU 360 far 0 56 0 - 8.4-63.3 Violated in 14 structures by 0.15 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.91: HA ALA 61 + HG3 GLN 64 OK 91 95 100 97 1.8-3.4 2329/1.8=55, 2330/2334=55, 207/2352=34, 2332/2335=32...(9) HB THR 56 - HG3 GLN 64 far 0 95 0 - 5.4-7.9 Violated in 0 structures by 0.00 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.4-3.3 908=100, 907/1.8=77, 909/2334=66, 2.9/1339=60...(23) H LEU 62 + HG3 GLN 64 OK 80 99 88 92 4.1-5.2 3.6/2349=44, 880=37, 2339/1.8=35, 888/2267=17...(13) H LEU 93 - HG3 GLN 64 far 0 99 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG3 GLN 64 OK 100 100 100 100 1.8-3.9 931/2334=75, 939/1.8=72, 3.6/1339=68, 4.6/2335=59...(17) Violated in 0 structures by 0.00 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.2-4.1 3.5=100 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 6.6-10.7 H PHE 50 - HG3 GLN 64 far 0 85 0 - 7.0-10.3 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + HG3 GLN 64 far 3 63 5 - 5.1-9.3 Violated in 20 structures by 2.91 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 98 99 100 100 3.7-5.7 3.0/943=71, 3.6/954=47, 2430/2364=46, 2356/1.8=37...(19) HA LEU 62 + HB3 LEU 65 OK 93 97 98 99 2.5-5.3 2369/3.1=47, 2356/1.8=39, 147/2367=38, 203/933=32...(19) HD3 PRO 112 - HB3 LEU 65 far 12 93 13 - 5.0-26.3 HA LEU 84 - HB3 LEU 65 far 9 60 15 - 5.2-10.1 HD3 PRO 112 - HB3 LEU 365 far 2 93 3 - 5.8-59.9 HA3 GLY 110 - HB3 LEU 65 far 0 65 0 - 7.3-27.4 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 8.1-57.3 HA LEU 45 - HB3 LEU 65 far 0 60 0 - 8.4-12.3 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 8.5-21.1 HD2 PRO 97 - HB3 LEU 65 far 0 68 0 - 9.5-14.3 HA2 GLY 94 - HB3 LEU 65 far 0 100 0 - 9.6-11.8 HA LYS 80 - HB3 LEU 65 far 0 100 0 - 9.9-16.7 HA2 GLY 94 - HB3 LEU 365 far 0 100 0 - 10.0-69.9 Violated in 4 structures by 0.09 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 2 out of 11 assignments used, quality = 0.99: HA LEU 62 + HB2 LEU 65 OK 93 100 95 98 2.1-5.5 147/2366=43, 2369/3.1=42, 2355/1.8=35, 203/930=32...(18) HA ARG 66 + HB2 LEU 65 OK 88 89 100 99 3.7-5.6 ~943=46, 2355/1.8=37, 5.8/930=35, 2430/2365=31...(17) HD3 PRO 112 - HB2 LEU 65 far 8 76 10 - 4.7-25.4 HA LEU 84 - HB2 LEU 65 far 2 83 3 - 5.6-10.2 HD3 PRO 112 - HB2 LEU 365 far 0 76 0 - 7.5-60.2 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 7.8-20.1 HA LEU 45 - HB2 LEU 65 far 0 83 0 - 8.3-13.2 HA3 GLY 94 - HB2 LEU 65 far 0 68 0 - 8.4-10.7 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 9.7-58.4 HA LYS 80 - HB2 LEU 65 far 0 99 0 - 9.9-15.9 HA2 GLY 94 - HB2 LEU 65 far 0 100 0 - 9.9-11.9 Violated in 6 structures by 0.09 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 6 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 0 87 0 - 5.6-7.6 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 6.2-8.7 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 8.0-10.4 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 9.8-39.9 Violated in 0 structures by 0.00 A. Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 1 out of 19 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 6.3-8.2 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 7.4-9.8 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 7.4-11.8 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 7.7-13.5 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 7.8-17.7 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 7.9-16.5 HB3 GLN 101 - QD1 LEU 365 far 0 100 0 - 7.9-42.2 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 8.3-32.5 HG LEU 122 - QD1 LEU 65 far 0 97 0 - 8.3-14.9 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 8.6-13.7 QB ARG 123 - QD1 LEU 65 far 0 63 0 - 8.7-15.0 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 8.8-15.1 HB2 ARG 74 - QD1 LEU 65 far 0 73 0 - 9.1-14.7 HG LEU 118 - QD1 LEU 365 far 0 97 0 - 9.1-34.6 HB VAL 104 - QD1 LEU 365 far 0 83 0 - 9.2-36.4 HB3 ARG 103 - QD1 LEU 365 far 0 60 0 - 9.7-37.9 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 9.8-40.0 HB3 ARG 103 - QD1 LEU 65 far 0 60 0 - 9.8-16.6 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 7 assignments used, quality = 1.00: HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.8-4.1 2.5/281=77, 2014=70, 1.8/2370=65, 772/779=49...(15) HB2 PHE 47 + QD2 LEU 65 OK 72 89 83 98 2.4-6.1 2.4/2404=70, 3.0/2379=46, ~2398=37, 4.4/319=36...(12) QD ARG 46 - QD2 LEU 65 far 0 100 0 - 5.5-9.8 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 6.9-10.8 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 7.7-11.7 HA LEU 73 - QD2 LEU 65 far 0 81 0 - 9.8-13.6 QD ARG 103 - QD2 LEU 65 far 0 96 0 - 10.0-16.2 Violated in 1 structures by 0.01 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.89: HB3 PHE 92 + QD2 LEU 65 OK 76 76 100 100 2.4-4.6 2.4/2402=70, 3.0/3229=58, ~2395=50, 4.0/1171=46...(20) HB2 PHE 92 + QD2 LEU 65 OK 55 63 88 100 3.9-5.8 2.4/2402=70, 3.0/3229=58, 429/1171=52, ~2395=50...(17) HD2 ARG 66 - QD2 LEU 65 far 9 92 10 - 4.0-8.0 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.2-8.6 Violated in 8 structures by 0.04 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.6-2.8 2374/2.1=68, 2261=66, 147/2395=46, 2375/2.1=40...(38) QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 5.7-9.9 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 6.6-11.5 Violated in 0 structures by 0.00 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 7 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD1 LEU 65 poor 17 90 25 75 3.7-7.6 2505/3.1=22, 2530/2398=19, 166/3.7=14, 2372/2.1=13...(14) QD2 LEU 87 - QD1 LEU 65 far 11 90 13 - 3.7-7.7 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 4.9-8.2 QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 7.6-10.9 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 7.8-13.5 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 65 far 5 92 5 - 3.9-8.5 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 6.3-9.6 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 6.9-11.6 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 9.4-12.3 QD1 LEU 87 - HG LEU 365 far 0 92 0 - 9.6-34.9 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A): 1 out of 7 assignments used, quality = 0.95: QG1 VAL 88 + HB3 LEU 65 OK 95 96 100 99 1.6-4.9 2365/1.8=74, 945/943=49, 3147/5.8=29, 2262/2367=28...(15) QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 6.5-10.4 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.0-11.1 HB3 LEU 96 - HB3 LEU 65 far 0 100 0 - 9.3-13.8 QG1 VAL 77 - HB3 LEU 65 far 0 90 0 - 9.5-18.1 QG2 ILE 100 - HB3 LEU 65 far 0 85 0 - 9.8-16.6 Violated in 10 structures by 0.35 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.80: QG1 VAL 88 + HB2 LEU 65 OK 80 87 95 98 1.9-5.5 2364/1.8=75, 945/4.6=40, 3146=33, 3147/5.8=27...(12) QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 6.5-11.1 HB3 LEU 96 - HB2 LEU 65 far 0 100 0 - 9.4-14.0 QG2 ILE 100 - HB2 LEU 65 far 0 71 0 - 9.5-16.9 QG1 VAL 77 - HB2 LEU 65 far 0 78 0 - 9.6-18.9 QD1 LEU 118 - HB2 LEU 65 far 0 99 0 - 9.8-17.2 Violated in 6 structures by 0.23 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 2.9-5.7 2374/3.1=84, 2361/3.1=79, 2375/3.0=75, 2367/1.8=69...(18) QD1 LEU 73 - HB2 LEU 65 poor 6 100 23 27 5.6-10.5 2367/1.8=9, 3115/173=8, 3836/6.4=5, 1926/2383=4 HB3 ARG 44 - HB2 LEU 65 far 5 96 5 - 6.2-13.7 Violated in 3 structures by 0.04 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 2.9-5.7 2374/3.1=79, 2375/3.0=76, 2366/1.8=76, 2361/3.1=66...(20) QD1 LEU 73 - HB3 LEU 65 poor 13 100 35 38 5.6-9.8 3115/179=14, 1926/315=11, 1124/1120=7, 2366/1.8=5...(6) HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 7.4-12.5 HB3 ARG 44 - HB3 LEU 365 far 0 87 0 - 10.0-62.1 Violated in 6 structures by 0.09 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 1.6-2.9 147/2361=51, 2369/2.1=47, 3.0/887=45, 4.6/1598=39...(27) HA ARG 66 + QD1 LEU 65 OK 79 97 83 99 2.4-5.7 3.0/946=54, 2431=38, ~947=29, 5.8/936=27...(21) HD3 PRO 112 + QD1 LEU 65 OK 32 89 38 96 4.0-20.6 2.3/3790=48, 2.3/3776=43, 3.0/3793=37, 3.0/3795=31...(13) HD3 PRO 112 - QD1 LEU 365 far 4 89 5 - 4.6-35.5 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 5.4-7.6 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 6.3-16.6 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 6.5-33.3 HA3 GLY 110 - QD1 LEU 65 far 0 57 0 - 6.7-21.5 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 7.0-37.1 HA2 GLY 94 - QD1 LEU 65 far 0 100 0 - 7.1-8.8 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 7.5-10.1 HA2 GLY 94 - QD1 LEU 365 far 0 100 0 - 7.6-42.9 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 7.6-10.1 HA LYS 80 - QD1 LEU 65 far 0 100 0 - 8.4-15.0 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 8.6-11.4 HA3 GLY 110 - QD1 LEU 365 far 0 57 0 - 9.6-36.3 HA VAL 104 - QD1 LEU 65 far 0 99 0 - 9.9-18.2 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 13 assignments used, quality = 0.95: HA LEU 62 + QD2 LEU 65 OK 92 95 98 99 1.7-4.8 147/2374=55, 2368/2.1=36, 4.6/1597=35, ~887=33...(24) HA ARG 66 + QD2 LEU 65 OK 35 99 35 99 4.1-6.0 3.0/947=51, 5.4/793=38, ~946=36, 2431/2.1=32...(17) HD3 PRO 112 - QD2 LEU 65 far 2 96 3 - 5.5-20.3 HA2 GLY 94 - QD2 LEU 365 far 0 99 0 - 6.4-43.6 HA2 GLY 94 - QD2 LEU 65 far 0 99 0 - 7.0-9.0 HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 7.0-35.6 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 7.0-10.3 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 7.0-16.1 HD3 PRO 58 - QD2 LEU 365 far 0 81 0 - 8.4-36.8 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 8.6-10.8 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 8.7-33.4 HA3 GLY 110 - QD2 LEU 65 far 0 71 0 - 8.7-22.1 HA LYS 80 - QD2 LEU 65 far 0 100 0 - 9.8-16.3 Violated in 6 structures by 0.07 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.8-3.3 2.5/281=76, 2011=70, 1.8/2014=61, 775/779=47...(14) HB2 CYS 69 - QD2 LEU 65 poor 18 96 30 62 4.0-7.9 2547/303=28, 312/319=20, 2546/6.3=19, 2563/2.1=7...(7) HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 6.9-11.6 HB3 ASP 37 - QD2 LEU 365 far 0 68 0 - 8.3-29.1 HG2 MET 83 - QD2 LEU 65 far 0 87 0 - 9.6-13.6 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 7 assignments used, quality = 0.83: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 1.9-3.1 3.1=100 HB3 LEU 62 + QD2 LEU 65 OK 20 95 23 96 3.6-6.9 3.1/2374=48, 3.0/2369=32, ~2361=26, ~2375=22...(17) HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 6.4-9.3 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 8.3-37.2 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 8.3-11.6 HB3 LEU 86 - QD2 LEU 365 far 0 97 0 - 8.6-38.7 Violated in 0 structures by 0.00 A. Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A): 2 out of 7 assignments used, quality = 0.97: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 68 + QD2 LEU 65 OK 29 81 43 84 2.1-6.2 2505/3.1=23, 2530/2404=23, 2487/2379=20, 166/793=17...(15) QD2 LEU 87 - QD2 LEU 65 far 14 97 15 - 3.6-7.9 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 5.3-9.0 QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 6.4-12.9 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 8.2-13.4 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 8 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 65 far 5 97 5 - 4.0-7.7 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 6.0-8.3 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 6.7-9.7 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 7.0-9.4 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 8.1-13.2 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 8.3-13.2 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 2.5-4.6 2361/2.1=69, 2375/2.1=49, 147/2402=40, 2315/2408=35...(29) QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 5.9-10.2 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 6.9-10.3 Violated in 13 structures by 0.32 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 2.8-4.9 2374/2.1=81, 2361/2.1=68, 2366/3.0=51, 2315/2393=48...(18) QD1 LEU 73 - HG LEU 65 far 0 100 0 - 6.5-10.9 HB3 ARG 44 - HG LEU 65 far 0 87 0 - 6.8-12.4 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 5 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 7.3-11.4 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 7.9-12.0 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 9.2-13.1 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 4 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 70 - HG LEU 65 far 2 65 3 - 5.5-11.1 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 7.0-11.3 QB ARG 46 - HG LEU 65 far 0 65 0 - 7.6-10.6 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 = 0.97: QD1 LEU 68 + HA LEU 65 OK 97 97 100 99 1.6-3.6 2485=95, 2.1/166=33, 306/2386=20, ~2505=19...(16) Violated in 1 structures by 0.01 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.90: HA PHE 47 + QD2 LEU 65 OK 90 100 98 92 3.0-5.5 101/2404=69, 5.6/319=36, 3.0/2359=32, 7.2/291=25...(7) HA2 GLY 57 - QD2 LEU 65 far 0 99 0 - 6.1-10.7 HA2 GLY 57 - QD2 LEU 365 far 0 99 0 - 8.0-38.5 HA PRO 126 - QD2 LEU 65 far 0 99 0 - 8.8-25.0 Violated in 8 structures by 0.16 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 2.7-6.6 ~946=59, ~947=54, ~943=51, 5.8/2393=50...(16) HA LEU 62 + HG LEU 65 OK 94 95 100 100 1.9-4.8 2369/2.1=69, 4.0/2375=69, ~887=55, 2368/2.1=46...(19) HD3 PRO 112 - HG LEU 65 far 7 96 8 - 6.2-26.4 HD3 PRO 112 - HG LEU 365 far 0 96 0 - 6.9-62.0 HA2 GLY 94 - HG LEU 65 far 0 99 0 - 8.2-11.5 HA GLU 113 - HG LEU 365 far 0 100 0 - 8.2-59.4 HA GLU 113 - HG LEU 65 far 0 100 0 - 8.3-21.5 HA3 GLY 110 - HG LEU 65 far 0 71 0 - 8.9-27.9 HD2 PRO 97 - HG LEU 65 far 0 73 0 - 9.4-13.3 HD3 PRO 58 - HG LEU 65 far 0 81 0 - 9.6-13.5 HA2 GLY 94 - HG LEU 365 far 0 99 0 - 9.8-72.0 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 7 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.5-3.8 315=97, 2.2/302=84, 319/3.1=70, 317/3.0=55...(25) H GLU 67 + HB3 LEU 65 OK 93 93 100 100 4.3-5.7 954=87, 210/943=70, 952/5.8=44, 2383/1.8=37...(20) HH2 TRP 72 - HB3 LEU 65 far 2 73 3 - 6.1-14.3 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 7.7-13.8 H TRP 72 - HB3 LEU 65 far 0 63 0 - 8.5-12.2 HZ2 TRP 72 - HB3 LEU 365 far 0 98 0 - 9.3-60.2 QE PHE 47 - HB3 LEU 365 far 0 100 0 - 9.4-47.8 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 2.3-3.6 933=95, 930/1.8=82, 2400/3.1=56, 2408/3.1=54...(22) HE ARG 44 - HB3 LEU 65 far 0 98 0 - 8.6-13.8 Violated in 0 structures by 0.00 A. Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A): 2 out of 6 assignments used, quality = 1.00: H GLU 67 + HB2 LEU 65 OK 99 99 100 100 4.2-5.8 954/1.8=82, 210/4.6=68, 952/5.8=52, 6.9=38...(19) QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 1.5-4.6 315/1.8=93, 319/3.1=70, ~302=68, ~2404=56...(26) HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 6.7-14.3 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 7.2-13.3 HZ2 TRP 72 - HB2 LEU 365 far 0 90 0 - 8.6-59.4 HH2 TRP 72 - HB2 LEU 365 far 0 89 0 - 9.9-59.7 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 2.1-3.6 930=94, 933/1.8=75, 2400/3.1=56, 2408/3.1=54...(20) HE ARG 44 - HB2 LEU 65 far 0 98 0 - 7.3-14.8 Violated in 0 structures by 0.00 A. Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 92 + HA LEU 65 far 0 81 0 - 6.6-8.0 Violated in 20 structures by 2.24 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 1.6-4.0 102=74, 2404/793=71, 302/3.0=67, 2398/3.7=60...(14) Violated in 0 structures by 0.00 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 1.8-4.6 315/3.0=75, 2.2/2386=75, 319/793=62, ~302=44...(15) H GLU 67 + HA LEU 65 OK 82 83 100 100 3.5-4.6 210/3.6=63, 954/3.0=49, 952/5.5=39, 6.9=29...(21) H TRP 72 - HA LEU 65 far 0 78 0 - 7.9-10.2 HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 8.1-13.6 HZ2 TRP 72 - HA LEU 365 far 0 100 0 - 9.3-62.3 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 - 8.2-13.3 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 4 assignments used, quality = 0.99: H GLN 64 + HB2 LEU 65 OK 99 99 100 100 4.1-6.4 4.6/930=75, 2390/1.8=63, 6.7=51, 208/4.6=47...(15) H LEU 62 + HB2 LEU 65 OK 45 90 50 100 4.2-8.1 887/3.1=72, 886/2365=59, 888/2366=57, 3.0/2356=45...(18) H LEU 93 - HB2 LEU 65 far 2 100 3 - 6.6-8.9 H LEU 45 - HB2 LEU 65 far 0 71 0 - 9.2-13.6 Violated in 6 structures by 0.17 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.31 A): 2 out of 5 assignments used, quality = 0.99: H GLN 64 + HB3 LEU 65 OK 99 99 100 100 4.4-6.3 4.6/933=72, 2389/1.8=55, 208/943=54, 6.7=50...(15) H LEU 62 + HB3 LEU 65 OK 29 90 33 100 4.6-8.0 887/3.1=71, 886/2364=60, 4.4/2367=52, 3.0/2355=41...(17) H LEU 93 - HB3 LEU 65 far 7 100 8 - 6.6-8.8 H LEU 45 - HB3 LEU 65 far 0 71 0 - 8.9-12.4 HE1 HIS 51 - HB3 LEU 65 far 0 78 0 - 9.1-15.6 Violated in 10 structures by 0.15 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 1.6-4.4 315/3.0=88, 319/2.1=83, ~2404=75, ~291=68...(19) H GLU 67 + HG LEU 65 OK 78 83 95 99 4.4-6.8 954/3.0=61, 210/5.6=48, 2397/2.1=36, 952/6.9=34...(14) HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 7.3-15.3 QE PHE 47 - HG LEU 365 far 0 100 0 - 9.2-48.1 H TRP 72 - HG LEU 65 far 0 78 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.41 A): 3 out of 4 assignments used, quality = 1.00: H GLN 64 + HG LEU 65 OK 99 99 100 100 3.2-6.6 4.6/2393=68, 2390/3.0=55, 80/283=52, 2389/3.0=49...(17) H LEU 62 + HG LEU 65 OK 63 90 70 100 4.1-7.3 887/2.1=83, 4.4/2375=67, ~2369=46, 3.0/2380=35...(18) H LEU 93 + HG LEU 65 OK 28 100 35 79 4.9-8.6 1173/2375=60, 2399/2.1=31, 2407/2.1=24 H LEU 45 - HG LEU 65 far 0 71 0 - 9.6-13.2 Violated in 7 structures by 0.13 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 1.4-4.0 2400/2.1=77, 2408/2.1=74, 930/3.0=66, 2382/3.0=65...(19) HE ARG 44 - HG LEU 65 far 0 95 0 - 8.5-13.8 Violated in 5 structures by 0.02 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 3 out of 14 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 1.7-3.5 3230=95, 3229/2.1=43, 3.0/2401=41, 3.7/2395=40...(24) HA PRO 112 + QD1 LEU 65 OK 54 98 58 96 3.4-17.6 3744=51, 2.3/3793=32, 3746/2361=28, 3.8/3790=26...(16) HA GLN 91 + QD1 LEU 65 OK 29 85 35 97 4.4-6.1 3.6/2401=35, 3219=34, 4.0/3215=24, 3.0/1154=24...(16) HA PRO 112 - QD1 LEU 365 far 5 98 5 - 3.8-36.2 HB3 SER 111 - QD1 LEU 65 far 2 100 3 - 4.2-19.9 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 7.1-33.9 QA GLY 127 - QD1 LEU 65 far 0 81 0 - 8.0-23.1 HA GLN 105 - QD1 LEU 365 far 0 92 0 - 8.4-37.5 HA GLN 105 - QD1 LEU 65 far 0 92 0 - 8.7-16.9 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 9.0-11.3 HA GLN 91 - QD1 LEU 365 far 0 85 0 - 9.0-39.5 HA GLN 71 - QD1 LEU 65 far 0 97 0 - 9.0-12.3 HD2 PRO 75 - QD1 LEU 65 far 0 97 0 - 9.2-13.7 QA GLY 121 - QD1 LEU 65 far 0 96 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.92: QD PHE 92 + QD1 LEU 65 OK 92 92 100 100 1.9-3.5 2402/2.1=54, 3.7/3230=47, 149=43, 2.2/164=39...(27) H LEU 96 - QD1 LEU 65 far 0 100 0 - 5.3-7.6 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 7.6-10.0 HE22 GLN 59 - QD1 LEU 365 far 0 85 0 - 8.9-36.2 Violated in 0 structures by 0.00 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 2.9-4.3 284=100, 281/2.1=79, 2.2/271=63, 283/2.1=53...(21) QE PHE 92 + QD1 LEU 65 OK 72 76 95 99 3.4-5.0 2.2/2395=72, 164=42, ~2402=37, 166/2361=34...(20) HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 7.2-9.9 Violated in 2 structures by 0.03 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 2.1-4.2 319/2.1=67, 2.2/2398=67, 315/3.1=59, 318=57...(28) H GLU 67 + QD1 LEU 65 OK 59 83 73 98 4.0-6.0 210/946=43, 954/3.1=37, 952/5.8=25, 3.6/2431=23...(19) HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 7.5-12.6 HZ2 TRP 72 - QD1 LEU 365 far 0 100 0 - 8.5-31.8 H TRP 72 - QD1 LEU 65 far 0 78 0 - 8.7-10.8 QE PHE 47 - QD1 LEU 365 far 0 100 0 - 9.4-21.6 H ILE 100 - QD1 LEU 365 far 0 99 0 - 9.5-41.7 Violated in 0 structures by 0.00 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 47 + QD1 LEU 65 OK 98 98 100 100 1.8-5.4 2404/2.1=83, 304=64, 302/3.1=57, 102/3.7=53...(21) HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 9.1-17.1 Violated in 10 structures by 0.30 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 3 out of 5 assignments used, quality = 1.00: H GLN 64 + QD1 LEU 65 OK 99 99 100 100 2.8-5.4 201/936=50, 80/284=49, 180/906=43, 208/946=35...(22) H LEU 93 + QD1 LEU 65 OK 92 100 93 100 4.3-5.8 3.6/3230=68, 421/2401=55, 4.5/2395=51, 1173/2361=41...(17) H LEU 62 + QD1 LEU 65 OK 90 90 100 100 2.9-5.0 887=71, 3.6/1598=62, 888/2361=54, 186/2395=46...(25) H LEU 45 - QD1 LEU 65 far 0 71 0 - 8.9-11.8 HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 1.7-3.9 936=88, 2408/2.1=68, 2393/2.1=64, 930/3.1=58...(26) HE ARG 44 - QD1 LEU 65 far 0 95 0 - 7.7-13.5 Violated in 3 structures by 0.01 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD1 LEU 65 OK 99 99 100 100 2.2-4.0 3.0/3230=74, 1171/2.1=64, 1170=62, 4.5/2395=48...(21) Violated in 0 structures by 0.00 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.92: QD PHE 92 + QD2 LEU 65 OK 92 92 100 100 2.4-5.2 2395/2.1=84, 147/2374=52, 3.7/3229=48, 4.5/1171=40...(21) H LEU 96 - QD2 LEU 65 far 2 100 3 - 5.4-7.9 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 7.9-12.0 H LEU 96 - QD2 LEU 365 far 0 100 0 - 9.6-42.6 Violated in 12 structures by 0.27 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.7-2.8 281=100, 284/2.1=76, 2.2/272=62, 2.5/2370=55...(22) QE PHE 92 + QD2 LEU 65 OK 26 76 35 99 3.1-6.9 2.2/2402=62, ~2395=44, 164/2.1=37, 166/2374=35...(16) HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 5.9-8.1 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 1.8-3.8 303=80, 2.2/319=57, 2398/2.1=57, 302/3.1=44...(22) HE21 GLN 105 - QD2 LEU 365 far 0 100 0 - 9.4-39.1 QD PHE 47 - QD2 LEU 365 far 0 98 0 - 9.9-24.0 Violated in 1 structures by 0.01 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.6-3.9 319=84, 2.2/2404=70, 2.2/291=58, 315/3.1=52...(29) H GLU 67 + QD2 LEU 65 OK 29 83 38 94 4.3-6.2 210/947=32, 954/3.1=31, 2397/2.1=23, 952/5.8=21...(18) HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 6.4-13.5 QE PHE 47 - QD2 LEU 365 far 0 100 0 - 8.6-23.4 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.8-11.1 HZ2 TRP 72 - QD2 LEU 365 far 0 100 0 - 9.5-33.8 H ILE 100 - QD2 LEU 365 far 0 99 0 - 9.5-41.7 Violated in 1 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 3 out of 7 assignments used, quality = 0.99: H HIS 51 + QD2 LEU 65 OK 90 90 100 100 4.5-5.8 4.4/281=81, 3.6/2035=70, 4.6/779=66, 4.6/2011=66...(8) H ALA 63 + QD2 LEU 65 OK 83 95 88 100 3.8-6.3 906/2.1=82, 202/937=72, 904/2374=70, 3.6/2369=60...(12) H GLU 90 + QD2 LEU 65 OK 52 99 53 100 5.1-7.5 403/1153=70, 402/319=61, 406/1171=55, 1147/2.1=53...(9) H GLU 90 - QD2 LEU 365 far 0 99 0 - 7.7-39.5 H THR 56 - QD2 LEU 65 far 0 71 0 - 8.1-10.6 H ALA 117 - QD2 LEU 65 far 0 85 0 - 8.3-13.7 H THR 56 - QD2 LEU 365 far 0 71 0 - 8.9-42.3 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 2.6-6.1 4.6/937=65, 80/281=63, 2390/3.1=48, 6.3/793=47...(21) H LEU 62 + QD2 LEU 65 OK 96 98 98 100 3.5-6.0 887/2.1=86, 888/2374=77, 882/1597=70, 186/2402=62...(24) H LEU 93 + QD2 LEU 65 OK 82 100 83 100 5.1-6.8 3.6/3229=73, 421/1171=70, 4.5/2402=64, 1173/2374=60...(14) HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 7.3-10.4 H LEU 45 - QD2 LEU 65 far 0 87 0 - 7.9-10.2 H LEU 93 - QD2 LEU 365 far 0 100 0 - 8.9-39.7 Violated in 3 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 1.4-4.3 937=88, 2400/2.1=74, 3.0/793=72, 2393/2.1=68...(23) HE ARG 44 - QD2 LEU 65 far 0 95 0 - 7.4-12.3 Violated in 7 structures by 0.12 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 2.8-5.0 1171=99, 2401/2.1=95, 3.0/3229=81, 413/1153=70...(20) H PHE 92 - QD2 LEU 365 far 0 99 0 - 9.4-40.3 Violated in 0 structures by 0.00 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 1.9-2.1 2.1=100 HB2 LYS 80 - QG ARG 66 far 2 92 3 - 4.4-14.3 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 7.4-10.1 HB3 PRO 109 - QG ARG 66 far 0 63 0 - 7.9-23.8 HG LEU 96 - QG ARG 66 far 0 90 0 - 10.0-15.3 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 3 assignments used, quality = 1.00: QG2 VAL 88 + QG ARG 66 OK 100 100 100 100 1.9-5.1 3144=98, 2425/2.1=82, 2429/3.3=70, 2.1/2412=63...(16) ?HB3 LEU 73 - QG ARG 66 far 5 99 5 - 5.1-11.3 QG1 VAL 119 - QG ARG 66 far 0 78 0 - 8.0-14.1 Violated in 4 structures by 0.09 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 9 assignments used, quality = 1.00: QG1 VAL 88 + QG ARG 66 OK 100 100 100 100 1.5-4.3 3147/2.1=98, 2.1/3144=93, 2430/3.3=69, 945/942=65...(18) ?HB3 LEU 73 - QG ARG 66 far 7 100 8 - 5.1-11.3 QD2 LEU 86 - QG ARG 66 far 2 92 3 - 6.1-10.6 QG1 VAL 77 - QG ARG 66 far 0 100 0 - 7.1-15.0 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 7.4-13.4 QD1 LEU 118 - QG ARG 66 far 0 65 0 - 9.2-19.1 QG2 ILE 100 - QG ARG 66 far 0 100 0 - 9.2-17.2 QD2 LEU 118 - QG ARG 66 far 0 97 0 - 9.5-17.3 QD2 LEU 86 - QG ARG 366 far 0 92 0 - 10.0-20.2 Violated in 1 structures by 0.01 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + QG ARG 66 OK 100 100 100 100 3.1-5.5 946/942=77, 6.7=48, 936/6.6=43, 2427/2.1=43...(18) QD1 LEU 84 + QG ARG 66 OK 67 96 85 82 2.8-7.8 3027/4.3=60, 2427/2.1=27, 2431/3.3=24, 957/4.2=19 QD1 LEU 87 + QG ARG 66 OK 47 96 58 86 3.6-7.2 6.6/3144=44, 6.6/2412=39, 2431/3.3=24, 2427/2.1=22...(9) QD2 LEU 89 - QG ARG 66 far 14 93 15 - 5.8-10.1 ?HB3 LEU 73 - QG ARG 66 far 10 96 10 - 5.1-11.3 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 3 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 PHE 92 - QG ARG 66 far 5 97 5 - 4.0-8.5 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PHE 92 - QG ARG 66 far 2 97 3 - 5.0-9.4 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 5.8-16.0 HA CYS 69 - QG ARG 66 far 0 73 0 - 5.9-8.3 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 2 out of 8 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.2-3.4 3.3=100 HA LEU 62 + QG ARG 66 OK 53 78 80 85 1.9-6.3 211/942=28, 185/2.1=24, 5.4/2418=19, 2369/6.7=16...(14) HA GLU 113 - QG ARG 66 far 12 100 13 - 4.9-23.5 HA LYS 80 - QG ARG 66 far 9 95 10 - 4.4-14.9 HD3 PRO 112 - QG ARG 66 poor 5 100 23 22 3.6-26.6 ~3780=7, ~3782=4, 185/2.1=4, ~3800=3...(7) HD3 PRO 112 - QG ARG 366 far 0 100 0 - 5.8-43.6 HA GLU 113 - QG ARG 366 far 0 100 0 - 6.6-42.2 HA3 GLY 110 - QG ARG 66 far 0 90 0 - 6.8-27.7 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 63 + QG ARG 66 OK 99 100 100 99 1.7-4.3 2422/2.5=76, 2421/2.5=74, 2319/942=70, 214/4.2=31...(10) HA GLN 64 + QG ARG 66 OK 59 76 90 87 3.9-7.0 6.7/942=38, 214/4.2=35, 8.1=24, 2453/2459=21...(9) HA GLU 85 - QG ARG 66 far 11 73 15 - 5.9-9.1 HA TYR 52 - QG ARG 66 far 0 100 0 - 8.0-12.5 HA GLU 114 - QG ARG 66 far 0 97 0 - 8.8-23.0 Violated in 0 structures by 0.00 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-3.4 3.3=100 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 5.4-17.3 HB3 PRO 109 - HD3 ARG 66 far 0 63 0 - 6.5-26.8 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 6.7-10.5 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 7.6-12.2 QB ARG 66 - HD2 ARG 78 far 0 70 0 - 8.8-13.8 HB3 PRO 109 - HD2 ARG 78 far 0 37 0 - 9.9-29.7 Violated in 1 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 11 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 LYS 80 - HD3 ARG 66 poor 14 60 23 - 3.2-19.7 ?HB3 LEU 73 - HD2 ARG 78 far 4 28 13 - 3.6-13.3 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 5.6-12.2 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 5.8-14.1 HG LEU 45 - HD2 ARG 378 far 0 48 0 - 7.1-60.3 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 7.4-12.7 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 7.8-12.6 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 8.5-13.5 QG ARG 48 - HD2 ARG 378 far 0 43 0 - 9.3-46.7 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 1 out of 10 assignments used, quality = 0.97: HA ALA 63 + HD3 ARG 66 OK 97 100 100 97 1.9-4.2 2422/1.8=81, 2319/2439=47, 2418/2.5=42, 214/2434=23...(10) HA GLN 64 - HD3 ARG 66 far 13 87 15 - 3.1-8.0 HA GLU 85 - HD3 ARG 66 far 5 60 8 - 5.2-12.5 HA GLU 85 - HD2 ARG 78 far 1 35 3 - 5.9-14.7 HA ARG 74 - HD2 ARG 78 far 1 34 3 - 5.6-12.1 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 7.0-13.2 HA TYR 52 - HD3 ARG 66 far 0 100 0 - 7.1-14.9 HA GLU 114 - HD3 ARG 66 far 0 92 0 - 7.9-26.4 HA GLU 85 - HD2 ARG 378 far 0 35 0 - 9.1-64.3 HA GLU 114 - HD3 ARG 366 far 0 92 0 - 9.5-58.1 Violated in 1 structures by 0.02 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 1 out of 10 assignments used, quality = 0.98: HA ALA 63 + HD2 ARG 66 OK 98 100 100 98 1.9-5.2 2421/1.8=78, 2319/940=53, 2418/2.5=41, 214/949=24...(12) HA GLN 64 - HD2 ARG 66 far 15 87 18 - 3.9-7.8 HA GLU 85 - HD2 ARG 66 far 8 60 13 - 5.3-11.2 HA GLU 85 - HD2 ARG 78 far 1 34 3 - 5.9-14.7 HA ARG 74 - HD2 ARG 78 far 1 32 3 - 5.6-12.1 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 6.9-14.4 HA TYR 52 - HD2 ARG 66 far 0 100 0 - 7.5-15.2 HA GLU 114 - HD2 ARG 66 far 0 92 0 - 7.7-25.5 HA GLU 85 - HD2 ARG 378 far 0 34 0 - 9.1-64.3 HA GLU 114 - HD2 ARG 366 far 0 92 0 - 9.2-57.5 Violated in 3 structures by 0.12 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.0-2.9 3.3=100 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 5.6-17.0 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 6.4-12.2 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 6.7-10.5 HB3 PRO 109 - HD2 ARG 66 far 0 63 0 - 7.1-25.9 QB ARG 66 - HD2 ARG 78 far 0 68 0 - 8.8-13.8 HB3 PRO 109 - HD2 ARG 78 far 0 36 0 - 9.9-29.7 Violated in 0 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 12 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 LYS 80 - HD2 ARG 66 far 8 60 13 - 4.2-18.8 ?HB3 LEU 73 - HD2 ARG 78 far 3 27 13 - 3.6-13.3 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 5.6-12.2 HG LEU 45 - HD2 ARG 378 far 0 46 0 - 7.1-60.3 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 7.2-14.7 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 7.3-13.3 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 7.3-12.7 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 7.4-12.7 QG ARG 48 - HD2 ARG 66 far 0 71 0 - 8.9-14.7 QG ARG 48 - HD2 ARG 378 far 0 41 0 - 9.3-46.7 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 88 + QB ARG 66 OK 100 100 100 100 1.6-4.0 2.1/3147=82, 3144/2.1=75, 2429/2.5=70, 944/941=55...(19) QG1 VAL 119 - QB ARG 66 far 0 78 0 - 7.2-13.1 Violated in 1 structures by 0.02 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 13 assignments used, quality = 1.00: QG1 VAL 88 + QB ARG 66 OK 100 100 100 100 1.8-3.4 3147=100, 2.1/2425=72, 2430/2.5=59, 945/941=55...(23) QD2 LEU 86 - QB ARG 66 far 2 92 3 - 5.3-9.3 QG1 VAL 77 - QB ARG 66 far 0 100 0 - 7.1-14.0 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 7.9-12.1 QD1 LEU 118 - QB ARG 66 far 0 65 0 - 8.8-17.8 QG1 VAL 77 - QB ARG 366 far 0 100 0 - 9.1-17.9 QG2 VAL 77 - QB ARG 366 far 0 85 0 - 9.2-18.2 QD2 LEU 118 - QB ARG 66 far 0 97 0 - 9.3-16.0 QD2 LEU 118 - QB ARG 366 far 0 97 0 - 9.5-17.3 QD2 LEU 86 - QB ARG 366 far 0 92 0 - 9.7-19.6 QD1 LEU 118 - QB ARG 366 far 0 65 0 - 9.7-19.5 QG2 ILE 100 - QB ARG 66 far 0 100 0 - 9.8-16.5 Violated in 1 structures by 0.02 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + QB ARG 66 OK 99 100 100 99 2.2-5.2 946/941=66, 5.8=43, ~947=36, 2431/2.5=32...(18) QD1 LEU 84 + QB ARG 66 OK 63 96 88 75 2.9-7.9 3027/3.3=52, 2431/2.5=22, 2413/2.1=17, 957/952=15 QD1 LEU 87 + QB ARG 66 OK 51 96 63 86 3.0-6.7 5.0/2448=37, 6.6/3147=29, 6.6/2425=28, 2431/2.5=22...(11) QD2 LEU 89 - QB ARG 66 far 9 93 10 - 5.0-8.8 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 4 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-3.4 3.3=100 HB3 PHE 92 - QB ARG 66 far 7 97 8 - 5.0-7.4 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 7.1-10.0 HD2 ARG 78 - QB ARG 66 far 0 78 0 - 8.8-13.8 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 6 assignments used, quality = 0.99: QG2 VAL 88 + HA ARG 66 OK 99 100 100 100 1.7-4.5 2425/2.5=52, 2.1/2430=50, 3144/3.3=46, 944/3.0=45...(23) QG2 VAL 88 - HA GLU 413 far 0 57 0 - 6.0-33.7 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.2-9.2 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 6.3-18.9 QG1 VAL 119 - HA ARG 66 far 0 78 0 - 8.2-14.9 Violated in 3 structures by 0.09 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 1 out of 15 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 66 OK 100 100 100 100 2.2-4.0 2.1/2429=86, 3147/2.5=83, 945/3.0=62, 2412/3.3=48...(27) QG1 VAL 88 - HA GLU 113 poor 17 58 30 - 4.7-17.8 QD2 LEU 86 - HA ARG 66 far 9 92 10 - 5.1-9.0 QG1 VAL 88 - HA GLU 413 far 1 58 3 - 4.8-34.1 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 5.8-7.7 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 6.5-9.5 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 7.0-12.9 QG2 VAL 77 - HA GLU 113 far 0 43 0 - 7.0-27.5 QG1 VAL 77 - HA GLU 113 far 0 58 0 - 7.3-29.7 QD1 ILE 100 - HA GLU 113 far 0 34 0 - 8.7-13.5 QD2 LEU 86 - HA GLU 113 far 0 48 0 - 8.8-20.0 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 9.0-13.2 QG1 VAL 77 - HA ARG 66 far 0 100 0 - 9.1-15.1 QG1 VAL 77 - HA ARG 366 far 0 100 0 - 9.7-34.0 Violated in 2 structures by 0.03 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 3 out of 13 assignments used, quality = 0.98: QD1 LEU 65 + HA ARG 66 OK 89 100 90 99 2.4-5.7 946/3.0=56, 2368=36, ~947=31, 936/5.8=29...(21) QD1 LEU 87 + HA ARG 66 OK 61 96 85 75 2.3-6.0 6.6/2429=22, 6.6/2430=21, 2427/2.5=14, 2560/2541=13...(16) QD1 LEU 84 + HA ARG 66 OK 60 96 85 73 2.9-8.5 3027/3.0=45, 2427/2.5=17, 3002/2546=13, 957/3.6=12...(8) QD2 LEU 89 - HA GLU 113 far 1 49 3 - 4.9-17.0 QD2 LEU 89 - HA GLU 413 far 0 49 0 - 5.9-37.1 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 5.9-9.6 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 6.3-16.6 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 6.5-33.3 QD1 LEU 84 - HA GLU 113 far 0 51 0 - 7.8-22.8 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 7.9-18.4 QD1 LEU 84 - HA GLU 413 far 0 51 0 - 8.3-31.0 QD1 LEU 87 - HA GLU 413 far 0 51 0 - 9.7-28.1 Violated in 1 structures by 0.02 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 2 out of 6 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 1.9-3.3 4.2=100 QE PHE 47 + QG ARG 66 OK 66 87 78 98 4.0-7.2 316/3144=66, 2438/3.3=30, 2762/2412=28, 315/7.2=28...(15) HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 8.2-13.4 HH2 TRP 72 - QG ARG 66 far 0 97 0 - 8.4-13.0 HZ2 TRP 72 - QG ARG 366 far 0 78 0 - 9.1-42.6 HH2 TRP 72 - QG ARG 366 far 0 97 0 - 9.9-41.3 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD3 ARG 66 far 0 89 0 - 7.6-11.8 Violated in 20 structures by 5.57 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 2.0-5.6 952/3.3=93, 949/1.8=93, 210/2439=72, 6.4=61...(15) QE PHE 47 - HD3 ARG 66 far 6 63 10 - 5.2-9.7 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 7.2-17.8 Violated in 4 structures by 0.04 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD2 ARG 66 far 0 89 0 - 8.4-12.4 Violated in 20 structures by 5.17 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 5 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 1.4-5.5 952/3.3=95, 949=89, 2434/1.8=81, 210/940=74...(17) QE PHE 47 - HD2 ARG 66 poor 17 76 23 - 3.4-9.1 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 7.2-17.8 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 7.6-16.5 HZ2 TRP 72 - HD2 ARG 66 far 0 65 0 - 9.0-16.1 Violated in 1 structures by 0.02 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 2.4-3.8 952=98, 210/941=67, 949/3.3=43, 953/2.1=41...(26) QE PHE 47 + QB ARG 66 OK 34 76 48 93 3.6-6.7 316/2425=35, 2438/2.5=22, 209/941=21, 315/5.8=21...(16) HH2 TRP 72 - QB ARG 66 far 0 99 0 - 7.7-11.5 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 7.8-12.8 HZ2 TRP 72 - QB ARG 366 far 0 65 0 - 8.7-41.0 HH2 TRP 72 - QB ARG 366 far 0 99 0 - 9.7-40.6 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 2 out of 9 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.3-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 69 76 93 98 1.9-6.3 316/2429=47, 311/2541=35, 2.2/103=29, 209/3.0=26...(16) HH2 TRP 72 - HA ARG 66 far 0 99 0 - 6.6-10.9 HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 6.8-12.5 HZ2 TRP 72 - HA ARG 366 far 0 65 0 - 7.7-59.4 H GLU 67 - HA GLU 113 far 0 57 0 - 8.5-25.4 QE PHE 47 - HA GLU 113 far 0 37 0 - 8.9-16.6 HH2 TRP 72 - HA ARG 366 far 0 99 0 - 9.2-59.7 H GLU 67 - HA GLU 413 far 0 57 0 - 9.9-56.5 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.6-5.0 940/1.8=92, 942/2.5=90, 941/3.3=89, 6.0=49...(13) H GLU 81 - HD2 ARG 78 far 4 39 10 - 5.5-9.8 H GLU 81 - HD3 ARG 66 far 3 65 5 - 5.1-16.8 Violated in 9 structures by 0.05 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 2 assignments used, quality = 0.00: H VAL 88 + HD3 ARG 66 far 0 57 0 - 6.6-9.8 H VAL 88 + HD2 ARG 78 far 0 34 0 - 8.2-14.8 Violated in 20 structures by 3.29 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 1.8-4.9 942/2.5=91, 941/3.3=90, 940=85, 2439/1.8=84...(14) H GLU 81 - HD2 ARG 78 far 6 46 13 - 5.5-9.8 H GLU 81 - HD2 ARG 66 far 4 78 5 - 5.6-16.2 Violated in 1 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.8-4.0 4.3=100 H GLU 81 - QG ARG 66 far 2 78 3 - 5.2-13.0 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 2.7-2.9 3.0=100 H GLU 81 - HA ARG 66 far 0 78 0 - 6.9-14.2 H ARG 66 - HA GLU 113 far 0 53 0 - 7.1-23.5 H GLU 81 - HA GLU 113 far 0 38 0 - 7.4-30.3 H ARG 66 - HA GLU 413 far 0 53 0 - 7.6-58.5 H GLU 81 - HA GLU 413 far 0 38 0 - 9.5-58.4 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 7 assignments used, quality = 0.95: H LEU 68 + HA ARG 66 OK 90 99 98 94 3.5-5.4 217/3.6=60, 973/5.5=36, 6.9=21, 2477/7.0=17...(13) H ALA 116 + HA GLU 113 OK 48 48 100 100 3.4-4.4 2.9/1623=55, 975=44, 634/2.9=42, 533/575=40...(21) H LEU 89 - HA ARG 66 far 14 95 15 - 5.1-7.6 H LEU 89 - HA GLU 113 far 0 50 0 - 8.0-20.2 H LEU 89 - HA GLU 413 far 0 50 0 - 8.6-61.1 H ALA 116 - HA ARG 66 far 0 92 0 - 9.1-22.9 H SER 79 - HA ARG 66 far 0 83 0 - 9.7-13.4 Violated in 1 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.0-2.8 3.3=100 H GLU 81 - QB ARG 66 far 2 78 3 - 5.0-14.0 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.54: H VAL 88 + QB ARG 66 OK 54 57 98 97 3.9-6.3 3167/3147=80, 3.9/2425=71, 3.0/3139=35, 5.0/2427=12...(7) Violated in 17 structures by 0.63 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 60 - HG3 GLU 67 far 0 81 0 - 9.3-12.6 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 7 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 71 - HG3 GLU 67 far 4 85 5 - 4.1-6.1 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 5.8-7.8 HG3 PRO 40 - HG3 GLU 367 far 0 97 0 - 6.5-61.3 HB2 PRO 112 - HG3 GLU 67 far 0 73 0 - 7.7-31.1 QB GLN 59 - HG3 GLU 67 far 0 96 0 - 9.3-13.4 HG3 MET 83 - HG3 GLU 67 far 0 63 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.1-5.5 2457/1.8=82, 281/268=61, 970/5.2=59, 282/270=59...(14) QD2 LEU 87 - HG3 GLU 67 far 4 71 5 - 6.2-11.6 HG LEU 65 - HG3 GLU 67 far 0 100 0 - 7.0-10.5 Violated in 5 structures by 0.08 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLU 67 OK 99 99 100 100 2.5-4.4 2455/1.8=85, 3.5/270=69, 3.5/268=66, ~2473=43...(10) HG2 GLN 64 - HG3 GLU 67 far 2 93 3 - 5.8-9.5 QB PRO 40 - HG3 GLU 367 far 0 73 0 - 7.3-45.1 QB PRO 40 - HG3 GLU 67 far 0 73 0 - 7.9-13.7 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.90: HA GLN 64 + HG3 GLU 67 OK 90 100 95 95 3.6-5.9 2454/1.8=78, 2466/2.5=42, 214/2468=31, ~910=12...(8) HA ALA 63 - HG3 GLU 67 far 7 87 8 - 4.2-8.1 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 8.3-12.1 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 9.8-13.7 Violated in 19 structures by 0.80 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.97: HA GLN 64 + HG2 GLU 67 OK 97 100 100 97 3.2-5.0 2453/1.8=76, 3.6/2478=43, 2466/2.5=41, 214/950=32...(9) HA ALA 63 - HG2 GLU 67 far 9 76 13 - 3.4-7.7 HD2 PRO 112 - HG2 GLU 67 far 0 98 0 - 8.5-32.8 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 8.7-12.5 HA ARG 74 - HG2 GLU 67 far 0 99 0 - 8.9-12.2 Violated in 8 structures by 0.13 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 71 + HG2 GLU 67 OK 99 99 100 100 3.3-5.1 2452/1.8=70, 3.5/2473=58, 3.5/2471=52, ~270=39...(12) HG2 GLN 64 - HG2 GLU 67 far 0 93 0 - 6.0-8.3 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 7.3-11.4 QB PRO 40 - HG2 GLU 367 far 0 73 0 - 7.3-45.2 QB PRO 40 - HG2 GLU 67 far 0 73 0 - 7.7-13.1 Violated in 14 structures by 0.14 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.86: QG ARG 66 + HG2 GLU 67 OK 81 89 93 99 3.3-6.2 4.2/950=63, 2459/1.8=52, 2235/2.5=51, 6.6/2478=27...(12) QB ALA 63 + HG2 GLU 67 OK 26 71 43 86 3.4-7.0 4.9/2454=47, 6.2/2478=29, 2462/2.5=26, 953/950=25...(8) QG ARG 74 - HG2 GLU 67 far 0 96 0 - 7.8-13.4 Violated in 16 structures by 0.50 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 1.9-5.3 2451/1.8=78, 2.1/2458=68, 2534/2477=59, 2463/2.5=56...(15) QD2 LEU 87 - HG2 GLU 67 far 4 71 5 - 5.9-11.4 HG LEU 65 - HG2 GLU 67 far 2 100 3 - 6.2-9.4 Violated in 1 structures by 0.02 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 2.1-6.0 2.1/2457=86, ~2451=65, 971/5.2=64, 2464/2.5=54...(12) Violated in 4 structures by 0.09 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 2 out of 4 assignments used, quality = 0.88: QG ARG 66 + HG3 GLU 67 OK 84 89 95 99 4.6-6.4 2456/1.8=67, 4.2/2468=65, 2235/2.5=54, 6.0/191=46...(9) QB ALA 63 + HG3 GLU 67 OK 29 71 48 85 3.7-7.4 4.9/2453=54, 2462/2.5=27, 953/2468=26, 2456/1.8=21...(7) QG ARG 74 - HG3 GLU 67 far 0 96 0 - 7.1-12.4 Violated in 17 structures by 0.31 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 69 76 100 91 2.4-3.0 3.0=64, 1765/2465=19, ~135=15, 2226/3.0=15...(17) HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 4.4-6.4 HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 4.5-7.1 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.1-8.3 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 7.2-10.2 HB2 PRO 98 - HB2 GLU 360 far 0 69 0 - 9.3-82.3 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 12 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 0 71 0 - 4.3-6.1 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 5.1-7.8 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 5.8-7.8 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 6.3-8.5 HG2 PRO 40 - QB GLU 367 far 0 98 0 - 7.2-43.2 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 7.3-16.6 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 7.8-10.1 HG2 PRO 97 - HB2 GLU 60 far 0 64 0 - 8.2-15.3 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 9.2-70.7 HG3 GLU 85 - QB GLU 67 far 0 100 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 3 out of 9 assignments used, quality = 0.93: QG ARG 66 + QB GLU 67 OK 84 89 98 97 2.9-4.7 4.2/951=46, 2456/2.5=32, 2459/2.5=27, ~952=27...(19) QB ALA 63 + QB GLU 67 OK 45 71 93 68 3.1-5.3 953/951=19, 4.9/2466=16, 3.6/910=14, 2.1/2466=13...(9) QB ALA 63 + HB3 GLN 64 OK 26 41 68 94 4.1-5.3 2326/3.0=44, 911/4.0=42, 5.9=23, 934/4.6=23...(12) QB ALA 63 - HB2 GLU 60 poor 15 66 23 - 4.4-5.4 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.7-8.7 QG ARG 74 - QB GLU 67 far 0 96 0 - 7.6-11.5 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.5-11.3 HG12 ILE 100 - HB2 GLU 60 far 0 97 0 - 9.1-18.1 Violated in 4 structures by 0.05 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 3 out of 12 assignments used, quality = 0.98: QD2 LEU 68 + QB GLU 67 OK 96 99 98 100 2.1-5.1 970/4.0=54, 2457/2.5=48, 2451/2.5=47, 2.1/2464=40...(19) QD2 LEU 68 + HB3 GLN 64 OK 33 66 70 72 3.8-6.1 2.1/2464=25, ~2499=15, 283/276=15, 2535/4.6=14...(10) HG LEU 65 + HB3 GLN 64 OK 21 68 35 86 4.6-7.3 2393/4.6=40, 283/276=36, 2392/4.0=17, 270/265=15...(10) HG LEU 65 - QB GLU 67 far 2 100 3 - 5.5-8.1 QD2 LEU 87 - QB GLU 67 far 2 71 3 - 5.2-10.0 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 6.0-14.6 QD2 LEU 87 - HB2 GLU 360 far 0 66 0 - 6.4-35.4 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 7.2-12.7 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 7.4-11.4 QG2 VAL 119 - HB2 GLU 360 far 0 95 0 - 7.6-41.7 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 9.5-12.3 Violated in 3 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 = 1.00: QD1 LEU 68 + QB GLU 67 OK 99 100 100 100 2.9-5.3 971/4.0=58, 2.1/2463=50, 2458/2.5=45, 195/5.2=42...(18) QD1 LEU 68 + HB3 GLN 64 OK 62 67 100 94 2.4-4.9 279/276=61, 2513/4.0=34, 2485/6.0=32, 2499/3.0=27...(7) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 9.1-11.2 Violated in 2 structures by 0.02 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.8-4.0 2233/1.8=75, 2229/3.0=58, 2231/138=58, 894/4.2=44...(23) QG2 THR 56 - HB3 GLN 64 far 1 60 3 - 4.8-6.9 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 6.5-8.6 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 6.5-10.9 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 6.6-9.2 QG2 THR 56 - QB GLU 67 far 0 95 0 - 7.9-9.9 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.1-11.0 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 8.2-8.9 Violated in 1 structures by 0.02 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 3 out of 15 assignments used, quality = 0.96: HA GLN 64 + QB GLU 67 OK 83 100 100 83 2.0-3.8 2454/2.5=35, 2453/2.5=33, 1340=27, 214/951=21...(9) HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-2.6 3.0=100 HA ALA 63 + QB GLU 67 OK 30 76 68 59 3.6-5.5 214/951=19, 2.1/2462=15, 3.6/910=10, 2319/6.1=10...(10) HA PHE 50 - HB3 GLN 64 far 0 54 0 - 5.2-8.6 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 5.2-8.2 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.0-6.6 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 6.5-9.5 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.4-8.3 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 7.6-8.8 HD2 PRO 112 - QB GLU 67 far 0 98 0 - 8.2-28.9 HA ARG 74 - QB GLU 67 far 0 99 0 - 8.4-10.8 HA PHE 50 - QB GLU 67 far 0 89 0 - 9.0-10.8 HD2 PRO 112 - QB GLU 367 far 0 98 0 - 9.1-41.5 HA TYR 52 - QB GLU 67 far 0 76 0 - 9.9-12.9 HA PHE 50 - HB2 GLU 60 far 0 84 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.4-5.4 268=100, 1.7/270=96, 2471/1.8=85, ~2473=69...(9) Violated in 2 structures by 0.05 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.0-4.6 951/2.5=89, 950/1.8=86, 3.0/191=70, 4.8=62...(14) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 6.7-10.2 Violated in 18 structures by 0.29 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 1.9-3.8 270=100, 1.7/268=84, 2473/1.8=81, ~2471=53...(9) H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.5-14.1 Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLU 67 OK 100 100 100 100 2.8-5.3 268/1.8=88, 1.7/2473=87, ~270=68, 3.5/2455=61...(9) Violated in 10 structures by 0.28 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 2.1-4.1 950=99, 951/2.5=87, 2468/1.8=73, ~191=43...(15) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 5.9-9.1 Violated in 5 structures by 0.03 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 71 + HG2 GLU 67 OK 100 100 100 100 2.7-4.1 270/1.8=82, 1.7/2471=66, ~268=54, 3.5/2455=51...(9) H ALA 43 - HG2 GLU 67 far 0 99 0 - 9.2-13.8 Violated in 2 structures by 0.01 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.7-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 2 65 3 - 5.0-8.9 H GLU 67 - HA GLU 60 far 0 88 0 - 7.5-9.3 QE PHE 47 - HA GLU 60 far 0 54 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.9-5.0 5.2=100 Violated in 2 structures by 0.01 A. Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 1.9-4.8 5.2=81, 973/2.5=80, 217/950=78, 2534/2457=54...(10) Violated in 1 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.74: H LEU 65 + HG2 GLU 67 OK 74 90 85 96 5.0-7.1 3.6/2454=76, 7.4/950=34, 932/2.5=33, 6.6/2456=30...(8) Violated in 19 structures by 1.06 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 9 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-2.5 951=100, 950/2.5=47, 2468/2.5=38, 217/4.0=33...(23) H GLU 67 - HB3 GLN 64 far 0 67 0 - 5.0-6.2 QE PHE 47 - QB GLU 67 far 0 92 0 - 5.5-8.0 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 6.1-9.2 QE PHE 47 - HB2 GLU 360 far 0 87 0 - 9.0-48.2 H GLU 67 - HB2 GLU 60 far 0 97 0 - 9.5-11.3 HZ2 TRP 72 - QB GLU 67 far 0 85 0 - 9.5-13.8 HZ2 TRP 72 - QB GLU 367 far 0 85 0 - 9.5-46.1 HZ2 TRP 72 - HB2 GLU 360 far 0 80 0 - 9.9-62.3 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.86: H GLN 71 + HA GLU 67 OK 86 89 98 99 3.0-5.6 220=76, 2253/2.5=69, 4.6/196=45, 5.0/2596=35...(10) H ARG 74 - HA GLU 67 far 0 71 0 - 7.0-10.0 Violated in 13 structures by 0.30 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.28: H GLN 71 + QB GLU 67 OK 28 78 43 83 4.3-6.4 2481/2.5=65, 2516/5.2=22, 278/2463=14, 6.9/279=11...(7) H ARG 74 - QB GLU 67 far 0 83 0 - 8.4-11.0 H GLN 71 - HB3 GLN 64 far 0 46 0 - 9.7-11.5 Violated in 20 structures by 1.41 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 3 out of 6 assignments used, quality = 0.79: HB2 PHE 47 + QD2 LEU 68 OK 66 68 98 99 1.8-4.2 1.8/2508=43, 3.0/2487=39, 2.4/2530=39, ~306=30...(16) HB2 PHE 50 + QD2 LEU 68 OK 23 96 28 89 3.9-7.0 2013/2.1=38, ~279=34, ~2510=31, ~2009=28...(10) QD ARG 46 + QD2 LEU 68 OK 22 99 30 74 3.1-8.3 2.1/2505=38, 661/668=24, 5.5/2533=18, 1580/1582=13...(7) HD2 ARG 70 - QD2 LEU 68 far 2 85 3 - 4.9-8.6 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 7.8-11.0 HA LEU 73 - QD2 LEU 368 far 0 96 0 - 8.2-35.8 Violated in 8 structures by 0.15 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: HB2 PHE 50 + QD1 LEU 68 OK 99 100 100 99 2.8-4.5 2.5/279=81, 2013=63, 1.8/2009=55, 772/778=44...(10) HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 100 1.7-3.6 3.0/2486=61, 2.4/306=55, ~2508=42, 2483/2.1=39...(15) QD ARG 46 - QD1 LEU 68 poor 19 98 28 70 2.0-7.1 ~2505=27, 5.5/2512=26, 6.9/2486=18, 2483/2.1=13...(7) HA LEU 73 - QD1 LEU 68 far 0 63 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 65 + QD1 LEU 68 OK 97 97 100 99 1.6-3.6 2378=94, 102/306=32, 166/2.1=31, ~2505=19...(16) QD PRO 38 - QD1 LEU 368 far 0 100 0 - 5.7-21.6 QD PRO 38 - QD1 LEU 68 far 0 100 0 - 8.4-15.1 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 8.9-11.2 Violated in 1 structures by 0.01 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 47 + QD1 LEU 68 OK 99 99 100 100 1.6-3.4 1975=86, 2487/2.1=53, 3.0/2512=43, 3.7/306=37...(10) HA2 GLY 57 - QD1 LEU 68 far 0 100 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 47 + QD2 LEU 68 OK 100 100 100 100 2.3-5.2 1975/2.1=79, 3.0/2508=58, 3.0/2533=54, 101/2530=51...(13) Violated in 10 structures by 0.20 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.92: HG2 GLN 71 + HA LEU 68 OK 92 99 100 94 1.6-3.8 271/2516=61, 2507/196=47, 2.5/193=30, 2455/6.8=27...(6) HA ARG 44 - HA LEU 68 poor 19 85 23 - 4.1-8.8 QB PRO 40 - HA LEU 68 far 6 78 8 - 5.4-10.6 QB PRO 40 - HA LEU 368 far 2 78 3 - 4.6-45.4 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 5.2-8.8 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 1.9-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 2491 from c13no.peaks (2.17, 1.51, 43.23 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLU 41 - HB3 LEU 368 far 0 76 0 - 7.5-67.0 HG3 MET 83 - HB3 LEU 68 far 0 78 0 - 8.4-14.1 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 2.2-3.0 3.0=100 QG PRO 38 - HB3 LEU 368 far 0 99 0 - 6.1-48.8 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 6.9-15.7 HB2 GLU 41 - HB3 LEU 368 far 0 96 0 - 8.2-66.8 HB2 GLU 41 - HB3 LEU 68 far 0 96 0 - 9.3-14.9 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 - 4.4-11.5 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 6.6-10.0 HB3 LYS 80 - HB2 LEU 68 far 0 85 0 - 10.0-19.4 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.2-2.9 3.0=100 HG3 ARG 70 - HA LEU 68 far 10 99 10 - 4.5-9.2 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 6.0-11.2 QB ALA 63 - HA LEU 68 far 0 65 0 - 7.8-9.4 HB3 LYS 80 - HA LEU 68 far 0 73 0 - 9.6-19.4 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 4 assignments used, quality = 0.91: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 1.5-4.9 3.0/2486=86, 2508/2.1=82, 2.4/306=73, 675/2512=63...(15) HB2 CYS 49 + QD1 LEU 68 OK 22 60 43 87 5.3-7.6 4.7/2509=56, 6.6/2013=34, 7.1/279=34, 6.6/2009=34 HD3 ARG 66 - QD1 LEU 68 far 7 93 8 - 4.8-9.7 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 6.9-9.3 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 5 assignments used, quality = 0.96: HG2 GLN 64 + QD1 LEU 68 OK 75 99 88 86 4.4-6.2 907/2513=44, 1.8/2499=39, 6.8/2485=31, 3.0/2464=28...(6) HG2 GLN 71 + QD1 LEU 68 OK 69 95 75 97 4.7-6.6 2488/195=61, 2507/2.1=54, 2455/2458=41, ~281=39...(7) HA ARG 44 + QD1 LEU 68 OK 52 93 73 77 3.6-7.4 1846/2512=39, 1809/2496=20, 1810/2484=19, 2507/2.1=16...(8) QB PRO 40 - QD1 LEU 368 far 2 89 3 - 5.8-20.9 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 6.8-10.4 Violated in 4 structures by 0.03 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 2 out of 6 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.8-4.9 2009=100, 2.5/279=97, 1.8/2013=84, 263/269=64...(9) HB2 CYS 69 + QD1 LEU 68 OK 55 95 60 98 4.4-7.2 4.0/2515=65, 6.1/195=42, 2547/306=41, 1.8/2499=40...(10) HB3 ASP 37 - QD1 LEU 368 far 2 71 3 - 4.2-33.9 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 6.5-10.5 HB3 ASP 37 - QD1 LEU 68 far 0 71 0 - 9.2-18.3 HG2 MET 83 - QD1 LEU 68 far 0 85 0 - 9.4-13.5 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 = 0.90: HG3 GLN 64 + QD1 LEU 68 OK 68 90 93 82 3.6-6.5 908/2513=36, 6.8/2485=32, 1.8/2497=30, 3.0/2464=28...(6) HB3 CYS 69 + QD1 LEU 68 OK 68 97 73 97 4.6-7.1 4.0/2515=64, 6.1/195=41, 2542/306=37, 7.1=31...(9) QB GLU 90 - QD1 LEU 368 far 0 65 0 - 6.9-22.4 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 7.8-10.2 Violated in 15 structures by 0.21 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-3.0 3.1=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 7.7-10.1 HG3 GLU 41 - QD1 LEU 368 far 0 76 0 - 8.4-38.2 HG3 MET 83 - QD1 LEU 68 far 0 78 0 - 8.8-13.1 HG2 PRO 98 - QD1 LEU 368 far 0 90 0 - 9.0-41.8 HG3 GLU 41 - QD1 LEU 68 far 0 76 0 - 9.5-13.1 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 7 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 QG PRO 38 - QD1 LEU 368 far 0 99 0 - 6.7-23.1 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 6.8-14.0 QB GLU 54 - QD1 LEU 368 far 0 78 0 - 7.7-22.6 HB2 GLU 41 - QD1 LEU 368 far 0 96 0 - 8.7-38.0 HB2 GLU 81 - QD1 LEU 68 far 0 68 0 - 9.2-16.9 HB2 GLU 41 - QD1 LEU 68 far 0 96 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-3.1 3.1=100 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 5.6-9.0 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.8-7.2 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 6.8-10.1 HB3 LYS 80 - QD1 LEU 68 far 0 73 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 2503 from c13no.peaks (1.52, 0.97, 22.78 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 HG3 ARG 70 - QD2 LEU 68 far 2 97 3 - 4.8-9.3 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 5.0-8.6 HB3 LYS 80 - QD2 LEU 68 far 0 85 0 - 8.8-16.9 HB2 LEU 96 - QD2 LEU 68 far 0 65 0 - 9.9-15.2 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 9 assignments used, quality = 0.63: QB ALA 43 + QD2 LEU 68 OK 63 87 78 94 2.4-6.2 1633=56, 2.1/1582=44, 1528/2.1=26, 1627/2505=20...(14) QG ARG 66 - QD2 LEU 68 poor 13 100 20 67 4.3-6.9 4.2/956=14, 2456/2457=12, 5.7/2463=12, 2459/2451=11...(14) QG ARG 48 - QD2 LEU 68 far 0 65 0 - 5.2-8.8 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 6.0-9.7 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 6.2-10.3 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.6-11.4 QB ALA 43 - QD2 LEU 368 far 0 87 0 - 7.8-14.5 Violated in 17 structures by 0.74 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 2 out of 5 assignments used, quality = 0.46: HB2 LEU 65 + QD2 LEU 68 OK 27 100 40 69 2.9-7.3 ~2485=17, ~2378=17, 3.0/166=16, 172=11...(12) QB ARG 46 + QD2 LEU 68 OK 26 71 48 78 2.1-6.0 1627/1633=26, 3.3/668=24, 4.0/2533=19, 4.8/2487=17...(10) QB ARG 70 - QD2 LEU 68 far 2 60 3 - 4.1-7.3 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 9.0-12.5 HB3 GLU 81 - QD2 LEU 68 far 0 97 0 - 9.3-17.4 Violated in 19 structures by 1.05 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 QB GLN 71 + QD2 LEU 68 OK 30 68 55 79 3.0-5.9 2.5/2507=30, 3.9/281=27, 3.9/282=24, 3.3/278=20...(9) HB3 GLN 64 - QD2 LEU 68 poor 12 68 45 39 3.8-6.1 ~2499=10, 4.6/2535=9, 6.0/166=8, ~2497=7...(7) HG3 MET 83 - QD2 LEU 68 far 0 89 0 - 7.2-12.6 HG3 GLU 41 - QD2 LEU 368 far 0 63 0 - 7.5-36.1 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 7.7-13.4 HG2 PRO 98 - QD2 LEU 368 far 0 81 0 - 8.5-41.4 QG GLU 90 - QD2 LEU 368 far 0 65 0 - 8.5-21.4 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 8.8-11.6 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.6-13.2 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 = 0.99: HG2 GLN 71 + QD2 LEU 68 OK 98 100 100 98 2.6-5.1 2488/196=53, 3.5/281=52, 3.5/282=47, 2455/2457=40...(10) HA ARG 44 + QD2 LEU 68 OK 29 60 55 87 3.4-6.6 4.5/1633=49, 5.4/1582=37, 6.8/2532=23, 1846/2533=16...(10) HG2 GLN 64 - QD2 LEU 68 far 12 78 15 - 4.3-7.8 Violated in 5 structures by 0.04 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.65: HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 1.8-5.6 2.4/2530=68, 3.0/2487=66, 1.8/2483=57, ~306=54...(18) HD3 ARG 66 - QD2 LEU 68 far 6 73 8 - 4.7-9.8 HD2 ARG 66 - QD2 LEU 68 far 5 65 8 - 4.1-9.6 HB2 CYS 49 - QD2 LEU 68 far 0 85 0 - 6.2-9.2 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 6.5-11.4 Violated in 6 structures by 0.14 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.81: H PHE 50 + QD1 LEU 68 OK 81 83 100 98 4.2-5.6 778=69, 4.6/279=59, 4.0/2013=49, 4.0/2009=48...(6) QD PHE 92 - QD1 LEU 68 far 0 100 0 - 7.0-9.3 HZ PHE 92 - QD1 LEU 68 far 0 76 0 - 9.6-12.8 H LEU 96 - QD1 LEU 68 far 0 83 0 - 9.6-12.4 Violated in 17 structures by 0.42 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 50 + QD1 LEU 68 OK 95 100 95 100 2.3-5.2 279=100, 2.2/269=61, 2.5/2013=44, 2.5/2009=42...(11) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 7.5-11.5 Violated in 9 structures by 0.32 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 2 out of 2 assignments used, quality = 0.86: QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 1.7-3.8 306=51, 3.7/2486=50, 301/3.1=38, 200/2515=38...(19) QE PHE 50 + QD1 LEU 68 OK 60 83 73 99 1.6-6.4 2.2/279=84, 269=79, 4.4/2013=34, 4.4/2009=33...(8) Violated in 0 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.97: H PHE 47 + QD1 LEU 68 OK 97 99 100 99 2.3-4.9 3.0/2486=80, 131/306=47, ~2487=46, 675/2496=41...(8) HE21 GLN 64 - QD1 LEU 68 far 10 99 10 - 5.6-8.0 Violated in 3 structures by 0.02 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 1 out of 4 assignments used, quality = 0.86: H GLN 64 + QD1 LEU 68 OK 86 97 95 93 4.7-6.3 80/279=50, 6.3/2485=49, 908/2499=28, 4.0/2464=28...(7) H LEU 45 - QD1 LEU 68 poor 11 99 23 52 5.0-8.3 7.7/2512=30, 3.6/2497=19, 7.0/806=10, 682/2484=4 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.6-9.0 H LEU 93 - QD1 LEU 68 far 0 92 0 - 9.2-11.3 Violated in 14 structures by 0.46 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 1.7-3.8 971=93, 970/2.1=82, 2528/2.1=77, 3.0/195=73...(19) H LEU 89 - QD1 LEU 68 far 0 85 0 - 8.4-10.1 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 4 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 99 3.4-4.6 959/971=59, 3.6/195=58, 5.2=48, 2535/2.1=48...(14) H GLY 39 - QD1 LEU 368 far 2 85 3 - 5.0-36.2 H GLY 39 - QD1 LEU 68 far 0 85 0 - 8.8-15.3 H GLU 60 - QD1 LEU 68 far 0 85 0 - 9.9-11.6 Violated in 13 structures by 0.18 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.95: H GLN 71 + HA LEU 68 OK 95 100 100 95 3.2-4.7 271/2488=57, 220/5.4=38, 2253/5.2=37, 278/196=37...(7) Violated in 2 structures by 0.02 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.3-3.6 3.6=100 H GLY 39 - HA LEU 368 far 2 99 3 - 5.0-64.0 H GLY 39 - HA LEU 68 far 0 99 0 - 7.6-17.5 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 1.5-5.5 301=99, 2523/1.8=82, 306/3.1=81, 2530/3.1=68...(17) Violated in 3 structures by 0.08 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 2 out of 5 assignments used, quality = 0.91: QE PHE 47 + HB2 LEU 68 OK 78 97 80 100 3.4-7.4 2.2/301=97, 2524/1.8=66, ~2523=64, 91/4.3=64...(15) H GLU 67 + HB2 LEU 68 OK 58 60 100 97 4.0-6.1 217/4.0=48, 7.0=40, 951/5.9=33, 2531/3.1=32...(13) H TRP 72 - HB2 LEU 68 far 17 95 18 - 5.7-8.4 HZ2 TRP 72 - HB2 LEU 68 far 2 99 3 - 6.0-13.0 HZ2 TRP 72 - HB2 LEU 368 far 0 99 0 - 6.7-66.4 Violated in 2 structures by 0.03 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.1-3.6 4.0=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 2522 from c13no.peaks (8.59, 2.16, 43.23 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.1-4.1 4.3=100 H GLY 39 - HB2 LEU 368 far 2 99 3 - 3.8-63.9 H GLY 39 - HB2 LEU 68 far 0 99 0 - 7.7-16.4 Violated in 1 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 1.8-6.0 301/1.8=96, 306/3.1=79, 2530/3.1=65, 2.2/2524=53...(16) Violated in 8 structures by 0.24 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.63: QE PHE 47 + HB3 LEU 68 OK 63 90 70 100 3.6-7.9 2.2/2523=84, ~301=77, ~2519=62, 91/4.3=59...(17) H TRP 72 - HB3 LEU 68 poor 14 99 23 64 5.3-8.0 247/6.0=45, 246/7.0=14, 2531/3.1=12, 226/7.7=7...(6) HZ2 TRP 72 - HB3 LEU 68 far 5 96 5 - 6.4-12.9 HZ2 TRP 72 - HB3 LEU 368 far 0 96 0 - 8.4-66.2 Violated in 15 structures by 0.98 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.3-3.6 4.0=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 9.1-13.3 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 3 assignments used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.4-4.3 4.3=100 H GLY 39 - HB3 LEU 368 far 2 95 3 - 3.7-64.7 H GLY 39 - HB3 LEU 68 far 0 95 0 - 8.6-16.8 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 11 assignments used, quality = 0.98: H GLU 67 + HG LEU 68 OK 92 99 93 100 3.5-6.9 217/2528=83, 5.8/194=54, 956/2.1=54, 951/6.9=44...(14) QE PHE 47 + HG LEU 68 OK 71 83 85 100 3.9-7.0 ~306=75, ~2530=65, ~301=63, ~2523=54...(18) HH2 TRP 72 - HG LEU 68 far 2 96 3 - 6.5-13.6 QE PHE 47 - QG PRO 38 far 2 85 3 - 5.9-15.9 HZ2 TRP 72 - QG PRO 38 far 2 76 3 - 5.9-15.4 HZ2 TRP 72 - HG LEU 68 far 2 74 3 - 5.8-12.7 HH2 TRP 72 - QG PRO 38 far 0 97 0 - 7.0-16.7 HZ2 TRP 72 - HG LEU 368 far 0 74 0 - 7.6-65.5 QE PHE 47 - QG PRO 338 far 0 85 0 - 8.0-27.5 HH2 TRP 72 - HG LEU 368 far 0 96 0 - 8.3-67.0 H GLU 67 - QG PRO 38 far 0 100 0 - 10.0-19.5 Violated in 10 structures by 0.16 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 1.6-4.5 2534/2.1=75, 971/2.1=66, 3.0/194=64, 5.2=46...(13) H LEU 68 - QG PRO 38 far 0 85 0 - 8.0-17.8 H LEU 68 - QG PRO 338 far 0 85 0 - 8.7-46.4 H LEU 89 - HG LEU 68 far 0 71 0 - 9.7-13.0 Violated in 7 structures by 0.10 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.98: H CYS 69 + HG LEU 68 OK 86 97 90 99 2.1-5.5 2515/2.1=66, 3.6/194=52, 4.9=49, 2535/2.1=44...(13) H GLY 39 + QG PRO 38 OK 84 85 100 100 1.7-4.3 640/2.0=67, 3.5/3=63, 4.8=55, 646/1526=32...(15) H GLY 39 - HG LEU 368 far 2 83 3 - 4.9-63.0 H CYS 69 - QG PRO 38 far 0 98 0 - 7.5-16.9 H CYS 69 - QG PRO 338 far 0 98 0 - 9.4-45.1 H GLY 39 - HG LEU 68 far 0 83 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 1.6-5.3 306/2.1=90, 301/3.1=76, 2.4/2508=72, 101/2487=62...(28) Violated in 6 structures by 0.10 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 3 out of 5 assignments used, quality = 0.94: H GLU 67 + QD2 LEU 68 OK 74 76 98 100 2.2-5.8 4.6/970=54, 3.4/2463=41, 5.8/196=40, 956=39...(22) QE PHE 47 + QD2 LEU 68 OK 70 100 70 100 2.2-6.8 2.2/2530=71, ~306=57, 4.4/2508=47, ~301=43...(30) H TRP 72 + QD2 LEU 68 OK 30 85 38 95 5.0-7.3 1652/1633=58, 193/278=33, 2622/2507=32, 247/6.1=28...(11) HZ2 TRP 72 - QD2 LEU 368 far 3 100 3 - 5.2-37.7 HZ2 TRP 72 - QD2 LEU 68 far 3 100 3 - 5.9-9.9 Violated in 5 structures by 0.08 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.42: H ARG 46 + QD2 LEU 68 OK 42 89 48 100 4.2-7.6 668=84, 1653/1633=55, 397/2533=54, 3.3/2505=43...(12) H LEU 87 - QD2 LEU 68 far 2 98 3 - 5.8-10.7 Violated in 20 structures by 1.61 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 90 90 100 100 2.7-5.8 3.0/2487=74, 4.0/2508=58, 397/668=57, ~2486=52...(13) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 6.4-8.9 H ALA 95 - QD2 LEU 68 far 0 83 0 - 8.4-12.4 Violated in 9 structures by 0.26 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 1.5-3.8 970=85, 3.0/196=69, 2528/2.1=65, 971/2.1=62...(17) H LEU 89 - QD2 LEU 68 far 0 73 0 - 6.8-11.4 Violated in 1 structures by 0.00 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 2 out of 3 assignments used, quality = 0.89: H CYS 69 + QD2 LEU 68 OK 82 83 100 99 1.4-4.7 2515/2.1=60, 3.6/196=59, 959/970=51, 5.2=40...(17) H LEU 65 + QD2 LEU 68 OK 40 83 53 92 3.0-6.8 ~2485=34, ~2378=33, 4.0/2505=28, 3.0/166=27...(14) HE ARG 44 - QD2 LEU 68 far 0 73 0 - 6.8-11.1 Violated in 10 structures by 0.23 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.78: HB2 TRP 72 + HA CYS 69 OK 60 81 75 100 2.5-7.0 1.8/2553=71, 122/123=58, 3.9/247=57, 3.8/2537=53...(9) HB2 PHE 47 + HA CYS 69 OK 44 65 78 87 2.7-7.2 ~200=38, ~2547=33, ~2542=32, ~96=26...(6) HB2 TRP 72 - HA CYS 369 far 0 81 0 - 9.4-61.6 Violated in 4 structures by 0.11 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.41: HD1 TRP 72 + HA CYS 69 OK 41 63 68 96 1.7-6.7 3.8/2553=51, 5.1/123=44, 3.8/2638=43, 5.9/247=35...(10) HD1 TRP 72 - HA CYS 369 far 0 63 0 - 7.6-63.9 Violated in 10 structures by 0.89 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 3 out of 6 assignments used, quality = 1.00: QE PHE 47 + HA CYS 69 OK 95 97 98 100 1.9-5.8 311/3.0=67, 91/3.0=62, 2.2/285=42, ~200=39...(17) H TRP 72 + HA CYS 69 OK 94 95 100 100 3.2-4.2 247=94, 228/2553=48, 229/2638=41, 6.0/123=32...(14) HZ2 TRP 72 + HA CYS 69 OK 56 99 58 98 2.8-8.1 188/3.0=69, 4.3/213=44, 5.0/123=42, 5.0/2537=38...(14) HZ2 TRP 72 - HA CYS 369 far 5 99 5 - 3.6-62.7 H GLU 67 - HA CYS 69 far 2 60 3 - 5.8-7.3 QE PHE 47 - HA CYS 369 far 0 97 0 - 9.2-45.6 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 2 out of 5 assignments used, quality = 0.98: H LEU 73 + HA CYS 69 OK 93 99 95 99 2.6-6.7 315/247=61, 3.8/2555=58, 316/2537=47, 4.2/2553=45...(13) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.5-3.6 3.6=100 H GLU 41 - HA CYS 369 far 2 81 3 - 4.8-61.5 H GLU 41 - HA CYS 69 far 0 81 0 - 7.2-10.9 H LEU 73 - HA CYS 369 far 0 99 0 - 9.9-62.8 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 4 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.7-2.9 3.0=100 H GLY 39 - HA CYS 69 far 2 83 3 - 4.9-14.2 H LEU 65 - HA CYS 69 far 0 57 0 - 7.3-9.7 H GLY 39 - HA CYS 369 far 0 83 0 - 7.4-60.3 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 9 assignments used, quality = 0.96: HA ARG 66 + HB3 CYS 69 OK 96 99 100 96 2.3-5.4 2546/1.8=72, 2429/2557=54, 184/3.0=21, 2438/311=16...(13) HA LYS 80 - HB3 CYS 69 far 2 90 3 - 6.0-13.0 HA GLU 81 - HB3 CYS 69 far 2 65 3 - 5.5-11.1 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.3-10.1 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 6.4-28.0 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 7.3-10.8 HD3 PRO 112 - HB3 CYS 369 far 0 100 0 - 7.7-57.4 HA3 GLY 110 - HB3 CYS 69 far 0 95 0 - 7.7-28.7 HA ARG 48 - HB3 CYS 369 far 0 63 0 - 9.9-69.6 Violated in 6 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 = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 2.0-5.6 2.2/311=88, 2547/1.8=81, 3165/2557=54, 97/4.3=54...(17) QD PHE 47 - HB3 CYS 369 far 0 92 0 - 9.1-49.1 Violated in 6 structures by 0.13 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 2.0-4.0 4.3=100 H GLU 41 - HB3 CYS 369 far 0 99 0 - 6.1-59.7 H GLU 41 - HB3 CYS 69 far 0 99 0 - 8.6-13.6 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 3 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, 198/4.3=45, 91/311=40...(13) H GLY 39 - HB3 CYS 69 far 0 97 0 - 6.5-15.5 H GLY 39 - HB3 CYS 369 far 0 97 0 - 8.2-58.5 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 10 assignments used, quality = 0.98: HA ARG 66 + HB2 CYS 69 OK 98 99 100 98 2.2-5.4 2541/1.8=86, 2429/2561=59, 184/3.0=23, 3.6/2550=18...(13) HA LYS 80 - HB2 CYS 69 far 9 90 10 - 6.2-14.5 HA GLU 81 - HB2 CYS 69 far 8 65 13 - 5.3-12.1 HA ARG 48 - HB2 CYS 69 far 3 63 5 - 6.2-10.7 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 6.5-28.0 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 6.9-10.6 HD3 PRO 112 - HB2 CYS 369 far 0 100 0 - 7.5-57.2 HA3 GLY 110 - HB2 CYS 69 far 0 95 0 - 8.6-29.1 HA GLU 113 - HB2 CYS 69 far 0 99 0 - 9.3-22.4 HA ARG 48 - HB2 CYS 369 far 0 63 0 - 9.7-68.5 Violated in 3 structures by 0.05 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 47 + HB2 CYS 69 OK 96 99 98 100 2.0-6.2 2542/1.8=76, ~311=70, 97/4.3=55, 2.2/312=50...(18) QD PHE 47 - HB2 CYS 369 far 0 99 0 - 9.0-48.5 Violated in 7 structures by 0.23 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 4 out of 7 assignments used, quality = 0.98: QE PHE 47 + HB3 CYS 69 OK 89 89 100 100 1.8-5.0 311=83, 2.2/2542=65, 91/986=56, ~2547=50...(17) HH2 TRP 72 + HB3 CYS 69 OK 45 96 53 90 3.3-8.9 2.5/188=58, ~213=42, 200/1.8=21, 205/2560=20...(7) HZ2 TRP 72 + HB3 CYS 69 OK 43 81 68 80 3.0-9.6 188=55, 186/1.8=22, ~253=18, ~200=14...(7) H GLU 67 + HB3 CYS 69 OK 34 100 35 97 4.0-7.2 3.6/2541=59, 195/4.3=38, 199/986=37, 217/7.5=24...(17) HH2 TRP 72 - HB3 CYS 369 far 5 96 5 - 4.8-62.0 HZ2 TRP 72 - HB3 CYS 369 far 4 81 5 - 3.1-60.9 QE PHE 47 - HB3 CYS 369 far 0 89 0 - 8.4-47.4 Violated in 1 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 4 out of 7 assignments used, quality = 0.98: QE PHE 47 + HB2 CYS 69 OK 86 89 98 100 1.8-5.5 311/1.8=83, 2.2/2547=69, 91/984=55, ~2542=50...(19) H GLU 67 + HB2 CYS 69 OK 63 100 65 97 4.3-7.4 3.6/2546=56, 195/4.3=39, 199/984=36, 217/7.5=24...(18) HZ2 TRP 72 + HB2 CYS 69 OK 43 81 58 93 2.3-8.6 188/1.8=76, 2.8/253=23, 186=22, 2.5/200=20...(12) HH2 TRP 72 + HB2 CYS 69 OK 34 96 38 94 3.4-8.6 ~188=61, ~213=43, 2.5/186=24, 200=23...(10) HH2 TRP 72 - HB2 CYS 369 far 5 96 5 - 4.7-62.0 HZ2 TRP 72 - HB2 CYS 369 far 4 81 5 - 3.6-61.1 QE PHE 47 - HB2 CYS 369 far 0 89 0 - 7.9-46.5 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 5 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 2.1-3.9 4.3=100 H LEU 73 + HB2 CYS 69 OK 26 63 58 73 4.0-7.3 3.8/2564=29, 2539/3.0=22, 319/6.1=19, 4.5/246=19...(9) H GLU 41 - HB2 CYS 369 far 0 100 0 - 7.2-59.2 H GLU 41 - HB2 CYS 69 far 0 100 0 - 8.3-13.6 H LEU 73 - HB2 CYS 369 far 0 63 0 - 9.3-61.1 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.1-3.6 984=96, 986/1.8=85, 198/4.3=44, 200/2547=24...(13) H GLY 39 - HB2 CYS 69 far 2 97 3 - 5.3-16.3 H GLY 39 - HB2 CYS 369 far 0 97 0 - 9.6-58.0 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 5 assignments used, quality = 0.95: HB3 TRP 72 + HA CYS 69 OK 95 97 98 100 3.9-6.0 2637=85, 228/247=69, 1.8/2638=66, 124/123=65...(10) HB2 ASP 37 - HA CYS 369 far 0 85 0 - 7.9-58.3 HB2 ASP 37 - HA CYS 69 far 0 85 0 - 8.4-15.7 HD3 ARG 78 - HA CYS 69 far 0 100 0 - 8.9-19.0 HB3 TRP 72 - HA CYS 369 far 0 97 0 - 9.4-62.3 Violated in 12 structures by 0.38 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 2 out of 3 assignments used, quality = 0.95: QG2 VAL 88 + HA CYS 69 OK 92 100 93 100 4.4-7.6 2557/3.0=70, 2561/3.0=70, 992/3.6=53, 294/285=44...(11) ?HB3 LEU 73 + HA CYS 69 OK 36 99 73 50 3.2-8.1 992/3.6=25, 2561/3.0=19, 2557/3.0=17 Violated in 3 structures by 0.08 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.32: ?HB3 LEU 73 + HA CYS 69 OK 32 100 33 98 3.2-8.1 2559/3.0=79, 208/123=44, 2564/3.0=43, 991/3.6=36...(12) QG1 VAL 88 - HA CYS 69 far 0 68 0 - 5.8-8.3 Violated in 18 structures by 2.04 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 3 out of 7 assignments used, quality = 0.93: QD1 LEU 87 + HA CYS 69 OK 71 81 100 88 1.7-5.5 3094/123=28, 216/213=27, 6.6/2554=22, 2560/3.0=21...(13) QD1 LEU 84 + HA CYS 69 OK 54 81 73 93 3.9-9.1 2996/5.4=45, 990/3.6=27, 3002/3.0=24, 2573/5.1=21...(12) ?HB3 LEU 73 + HA CYS 69 OK 47 96 55 89 3.2-8.1 209/123=25, 2573/5.1=22, 990/3.6=19, 2636/2638=17...(14) QD1 LEU 65 - HA CYS 69 far 5 99 5 - 6.1-8.4 QD1 LEU 87 - HA CYS 369 far 0 81 0 - 7.5-36.2 QD2 LEU 89 - HA CYS 69 far 0 76 0 - 9.6-11.9 Violated in 2 structures by 0.03 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.97: QG2 VAL 88 + HB3 CYS 69 OK 97 100 98 99 2.5-5.6 2561/1.8=63, 2429/2541=50, 316/311=48, 1121/1116=40...(12) ?HB3 LEU 73 + HB3 CYS 69 OK 21 99 45 46 2.3-7.5 2554/3.0=19, 2561/1.8=18, 992/4.3=18 QG1 VAL 119 - HB3 CYS 69 far 0 81 0 - 9.3-15.4 Violated in 2 structures by 0.08 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.49: ?HB3 LEU 73 + HB3 CYS 69 OK 49 100 50 98 2.3-7.5 2555/3.0=89, 2564/1.8=51, 991/4.3=36, 1904/6.1=18...(8) QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 9.4-13.9 Violated in 18 structures by 1.63 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 4 out of 8 assignments used, quality = 0.99: QD1 LEU 87 + HB3 CYS 69 OK 92 100 100 92 1.5-4.1 3098/1116=35, 2563/1.8=29, 6.6/2557=24, 318/311=21...(14) QD1 LEU 84 + HB3 CYS 69 OK 80 100 85 94 2.6-7.4 2996/6.1=39, 3002/1.8=34, 990/4.3=25, 2573/6.2=18...(15) ?HB3 LEU 73 + HB3 CYS 69 OK 36 95 53 73 2.3-7.5 2573/6.2=19, 2556/3.0=19, 990/4.3=18, 2563/1.8=16...(9) QD1 LEU 65 + HB3 CYS 69 OK 33 97 43 80 4.5-7.5 2397/311=35, 6.3/2541=31, 304/2542=27, 1123/1116=12...(9) QD1 LEU 87 - HB3 CYS 369 far 0 100 0 - 7.0-35.2 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 7.7-10.2 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 8.1-12.5 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 2 out of 4 assignments used, quality = 0.94: QG2 VAL 88 + HB2 CYS 69 OK 93 100 95 98 2.3-5.8 2557/1.8=62, 2429/2546=45, 3165/2547=36, 2.1/2564=31...(10) ?HB3 LEU 73 + HB2 CYS 69 OK 22 99 50 44 3.7-8.9 2554/3.0=19, 992/4.3=17, 2557/1.8=17 QG1 VAL 119 - HB2 CYS 69 far 0 81 0 - 10.0-15.7 Violated in 3 structures by 0.07 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 2 out of 4 assignments used, quality = 0.68: ?HB3 LEU 73 + HB3 CYS 69 OK 49 100 50 97 2.3-7.5 2555/3.0=89, 2564/1.8=51, 991/4.3=35, 1904/6.1=14...(8) QG1 VAL 88 + HB3 CYS 69 OK 38 68 58 97 3.6-6.7 2.1/2557=62, ~2561=44, 3.9/1116=37, 2564/1.8=35...(11) QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 9.4-13.9 Violated in 16 structures by 0.58 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 4 out of 8 assignments used, quality = 0.99: QD1 LEU 87 + HB2 CYS 69 OK 88 100 100 88 1.7-5.0 2560/1.8=30, 6.6/2561=24, 990/4.3=19, 2556/3.0=18...(16) QD1 LEU 84 + HB2 CYS 69 OK 76 100 80 95 1.9-7.4 2996/6.1=39, 3002=35, 2560/1.8=26, 990/4.3=25...(16) ?HB3 LEU 73 + HB2 CYS 69 OK 38 95 55 73 3.7-8.9 2573/6.2=19, 2556/3.0=19, 990/4.3=18, 2560/1.8=14...(10) QD1 LEU 65 + HB2 CYS 69 OK 31 97 43 76 4.0-7.4 2398/2547=35, 6.3/2546=29, 2397/312=20, 2.1/2370=13...(8) QD1 LEU 87 - HB2 CYS 369 far 0 100 0 - 6.9-35.5 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 7.4-10.2 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 7.7-12.3 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 2 out of 4 assignments used, quality = 0.71: ?HB3 LEU 73 + HB2 CYS 69 OK 50 100 50 100 3.7-8.9 2559/1.8=95, 2555/3.0=90, 991/4.3=35, 1904/6.1=14...(11) QG1 VAL 88 + HB2 CYS 69 OK 42 68 65 95 4.3-6.6 2.1/2561=63, ~2557=44, 2562/1.8=34, ~2554=23...(10) QD1 LEU 93 - HB2 CYS 69 far 0 100 0 - 9.6-13.1 Violated in 13 structures by 0.38 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 2.3-5.1 5.2=100 HD3 PRO 109 - HD3 ARG 70 far 0 76 0 - 9.8-32.0 Violated in 0 structures by 0.00 A. Peak 2566 from c13no.peaks (1.53, 3.16, 43.16 ppm; 3.30 A): 1 out of 7 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 70 far 6 59 10 - 3.7-10.4 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 5.8-11.9 QG ARG 108 - HD3 ARG 70 far 0 100 0 - 6.9-30.2 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 7.2-10.4 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 8.4-14.6 HB2 ARG 44 - HD3 ARG 70 far 0 68 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 2 out of 5 assignments used, quality = 0.93: QD1 LEU 84 + HD3 ARG 70 OK 89 100 90 99 3.0-8.5 2574/3.0=58, 2570/1.8=56, 2572/3.0=52, 2996/5.2=51...(17) ?HB3 LEU 73 + HD3 ARG 70 OK 32 95 38 90 3.7-10.4 2573/3.3=31, 2572/3.0=30, 2574/3.0=27, 1003/2605=22...(13) QD1 LEU 87 - HD3 ARG 70 poor 11 100 23 50 1.9-9.0 990/2597=12, 2573/3.3=11, 2570/1.8=10, 277/273=8...(9) QD1 LEU 65 - HD3 ARG 70 far 0 97 0 - 6.7-11.7 QD2 LEU 89 - HD3 ARG 70 far 0 99 0 - 9.2-15.0 Violated in 2 structures by 0.01 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 9 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QB LEU 84 - HD3 ARG 70 far 12 97 13 - 3.3-8.3 QE MET 83 - HD3 ARG 70 far 9 63 15 - 3.9-8.4 QD LYS 80 - HD3 ARG 70 poor 6 100 28 21 2.0-13.2 2853/2567=17, 2878/3.0=5 ?HB3 LEU 73 - HD3 ARG 70 far 3 29 10 - 3.7-10.4 HG2 ARG 78 - HD3 ARG 70 far 0 76 0 - 8.7-14.4 HB2 LEU 86 - HD3 ARG 70 far 0 85 0 - 8.9-14.5 HB2 ARG 108 - HD3 ARG 70 far 0 87 0 - 9.4-35.4 HB2 LEU 62 - HD3 ARG 70 far 0 99 0 - 9.4-15.9 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 5 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 1.9-3.3 3.3=100 QG PRO 75 + HD3 ARG 70 OK 65 100 70 93 1.9-9.2 2576/1.8=27, 2580/3.0=22, 2.2/2590=20, ~2682=18...(19) QB GLU 76 - HD3 ARG 70 far 7 99 8 - 3.8-12.5 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 8.1-13.4 HB2 PRO 109 - HD3 ARG 70 far 0 99 0 - 9.2-32.5 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 2 out of 5 assignments used, quality = 0.92: QD1 LEU 84 + HD2 ARG 70 OK 89 100 90 99 2.5-8.3 2574/3.0=56, 2567/1.8=50, 2996/2578=50, 2572/3.0=50...(16) ?HB3 LEU 73 + HD2 ARG 70 OK 26 95 30 90 2.5-9.9 2573/3.3=30, 2572/3.0=29, 2574/3.0=27, 2567/1.8=23...(12) QD1 LEU 87 - HD2 ARG 70 poor 16 100 28 59 1.9-8.9 3115/1922=19, 990/2599=12, 2573/3.3=10, 277/274=9...(11) QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 6.4-11.8 QD2 LEU 89 - HD2 ARG 70 far 0 99 0 - 8.9-15.0 Violated in 4 structures by 0.06 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 70 far 10 58 18 - 2.5-9.9 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 6.2-11.8 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 6.4-10.9 QG ARG 108 - HD2 ARG 70 far 0 100 0 - 6.7-28.7 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 8.7-14.1 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 2 out of 5 assignments used, quality = 0.85: QD1 LEU 84 + HG3 ARG 70 OK 77 89 88 99 1.9-6.6 2574/1.8=59, 2996/3.8=57, 3006/2682=35, 2570/3.0=33...(19) ?HB3 LEU 73 + HG3 ARG 70 OK 35 82 48 90 3.0-8.5 2573/2.5=29, 2574/1.8=28, 2683/2682=21, 2680/2678=21...(16) QD1 LEU 87 - HG3 ARG 70 far 16 89 18 - 3.8-8.2 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 6.3-11.3 QD2 LEU 89 - HG3 ARG 70 far 0 88 0 - 8.0-15.1 Violated in 6 structures by 0.27 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 3 out of 8 assignments used, quality = 0.97: QD1 LEU 84 + QB ARG 70 OK 89 100 90 99 1.6-6.4 2996/2.5=79, 2574/2.5=51, 2572/2.5=45, 2570/3.3=32...(17) ?HB3 LEU 73 + QB ARG 70 OK 58 95 70 87 3.5-6.7 2572/2.5=28, 2574/2.5=26, 277/4.0=18, 990/3.3=17...(14) QD1 LEU 87 + QB ARG 70 OK 26 100 50 52 2.0-6.5 990/3.3=18, 277/4.0=9, 2556/5.1=9, 2560/6.2=9...(8) QD1 LEU 65 - QB ARG 70 far 2 97 3 - 4.8-9.4 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 6.9-13.4 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 7.4-11.8 QD1 LEU 87 - QB ARG 370 far 0 100 0 - 8.7-19.3 QD2 LEU 45 - QB ARG 70 far 0 93 0 - 9.6-13.4 Violated in 2 structures by 0.06 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 2 out of 5 assignments used, quality = 0.70: QD1 LEU 84 + HG2 ARG 70 OK 61 77 83 95 1.7-6.3 2996/3.8=48, 2572/1.8=44, 2573/2.5=28, 2570/3.0=28...(16) ?HB3 LEU 73 + HG2 ARG 70 OK 24 70 43 81 2.5-9.2 2572/1.8=27, 2573/2.5=26, 2567/3.0=15, 277/285=15...(11) QD1 LEU 87 - HG2 ARG 70 far 12 77 15 - 3.0-7.7 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 6.1-11.2 QD2 LEU 89 - HG2 ARG 70 far 0 76 0 - 9.3-14.1 Violated in 11 structures by 0.24 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 8 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HG2 ARG 70 poor 11 39 28 - 2.5-9.2 HB3 LYS 80 - HG2 ARG 70 far 7 46 15 - 3.8-12.9 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 6.3-10.7 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 6.8-10.2 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 7.4-13.9 QG ARG 108 - HG2 ARG 70 far 0 77 0 - 8.5-28.9 HB2 ARG 44 - HG2 ARG 70 far 0 54 0 - 9.1-14.0 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 6 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.0-3.3 3.3=100 QG PRO 75 + HD2 ARG 70 OK 55 100 60 91 2.7-10.1 2569/1.8=27, 2.2/2592=21, 2580/3.0=20, ~2682=17...(19) QB GLU 76 - HD2 ARG 70 far 7 99 8 - 3.9-11.0 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 8.3-13.2 HB2 PRO 109 - HD2 ARG 70 far 0 99 0 - 9.1-32.3 HG LEU 93 - HD2 ARG 70 far 0 93 0 - 9.7-20.7 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 11 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QB LEU 84 - HD2 ARG 70 poor 19 97 20 - 3.6-7.9 QD LYS 80 - HD2 ARG 70 far 15 100 15 - 3.5-13.8 QE MET 83 - HD2 ARG 70 far 9 63 15 - 4.4-8.7 ?HB3 LEU 73 - HD2 ARG 70 far 4 29 15 - 2.5-9.9 HG2 ARG 78 - HD2 ARG 70 far 0 76 0 - 7.7-15.0 HB2 LEU 86 - HD2 ARG 70 far 0 85 0 - 7.8-14.2 HB2 LEU 62 - HD2 ARG 70 far 0 99 0 - 8.8-16.0 HB2 ARG 108 - HD2 ARG 70 far 0 87 0 - 9.4-33.7 HB2 LEU 86 - HD2 ARG 370 far 0 85 0 - 9.4-59.4 HG LEU 89 - HD2 ARG 70 far 0 93 0 - 9.6-17.9 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 2.7-4.7 5.2=92, 1193/3.0=87, 213/3.0=71, 3.6/274=57...(20) HD3 PRO 109 - HD2 ARG 70 far 0 76 0 - 9.1-31.3 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 11 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QD LYS 80 - HG3 ARG 70 poor 18 89 20 - 2.4-13.5 QE MET 83 - HG3 ARG 70 poor 10 51 20 - 2.0-9.1 QB LEU 84 - HG3 ARG 70 far 6 85 8 - 2.9-7.5 ?HB3 LEU 73 - HG3 ARG 70 poor 5 23 20 - 3.0-8.5 HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 6.8-13.9 HB2 LEU 62 - HG3 ARG 70 far 0 88 0 - 8.4-14.0 HG LEU 89 - HG3 ARG 70 far 0 80 0 - 8.9-17.2 HB2 LEU 86 - HG3 ARG 70 far 0 71 0 - 8.9-13.8 HB2 LEU 86 - HG3 ARG 370 far 0 71 0 - 9.7-62.1 HG3 PRO 109 - HG3 ARG 70 far 0 90 0 - 9.9-32.7 Violated in 0 structures by 0.00 A. Peak 2580 from c13no.peaks (1.99, 1.53, 28.98 ppm; 3.46 A): 2 out of 6 assignments used, quality = 0.94: 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 57 90 68 94 1.9-9.3 2.2/2682=36, 2.2/2678=33, 2569/3.0=21, 2576/3.0=19...(19) QB GLU 76 - HG3 ARG 70 far 7 89 8 - 2.8-11.8 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 5.9-15.2 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 7.3-12.0 HB2 PRO 109 - HG3 ARG 70 far 0 89 0 - 8.5-31.4 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 12 assignments used, quality = 0.98: HG2 ARG 70 + QB ARG 70 OK 98 100 100 98 2.1-2.5 2.5=92, 1193/2.5=25, 2607/3.3=16, 285/4.0=14...(15) QB LEU 84 - QB ARG 70 poor 15 97 30 50 2.1-7.4 ~2996=13, 2.3/2573=12, ~2574=9, ~2572=8...(10) QE MET 83 - QB ARG 70 poor 13 63 20 - 2.1-7.6 QD LYS 80 - QB ARG 70 far 7 100 8 - 3.2-12.4 ?HB3 LEU 73 - QB ARG 70 far 5 29 18 - 3.5-6.7 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 7.2-12.5 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 7.5-11.8 HB2 LEU 62 - QB ARG 70 far 0 99 0 - 7.7-12.7 HG LEU 89 - QB ARG 70 far 0 93 0 - 7.8-15.7 HB2 LEU 86 - QB ARG 370 far 0 85 0 - 8.4-44.2 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 8.9-21.0 HB2 LEU 62 - HB2 GLU 53 far 0 85 0 - 9.5-13.2 Violated in 9 structures by 0.02 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 2 out of 6 assignments used, quality = 0.81: QG2 THR 56 + HB2 GLU 53 OK 77 77 100 100 2.0-4.6 2081/1.8=77, 2078/2.5=70, 2.1/2102=51, 818/815=48...(21) ?HB3 LEU 73 + QB ARG 70 OK 21 88 73 32 3.5-6.7 1905/2.5=11, 998/995=8, 2679/1010=6, 1907/8.4=4...(7) HB3 LEU 62 - QB ARG 70 far 0 89 0 - 6.6-13.2 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 8.9-12.6 QG2 THR 56 - HB2 GLU 353 far 0 77 0 - 9.2-50.8 HG3 GLN 91 - HB2 GLU 353 far 0 70 0 - 10.0-72.0 Violated in 1 structures by 0.01 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 5 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-3.3 3.3=100 HD3 PRO 75 + QB ARG 70 OK 63 97 65 99 1.9-7.4 2688/2.5=55, 1010=37, ~2687=37, 2678/2.5=36...(24) QD ARG 74 - QB ARG 70 poor 18 65 28 - 4.2-7.8 HD3 ARG 108 - QB ARG 70 far 0 76 0 - 7.9-29.0 HD2 ARG 44 - QB ARG 70 far 0 92 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.0-3.3 3.3=100 HA LEU 73 - QB ARG 70 far 0 100 0 - 5.8-7.3 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 6.1-10.9 QD ARG 46 - QB ARG 70 far 0 73 0 - 8.4-12.7 HB2 PHE 50 - QB ARG 70 far 0 60 0 - 9.2-12.5 HB2 PHE 50 - HB2 GLU 53 far 0 46 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 2 out of 4 assignments used, quality = 0.88: 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 54 76 73 98 1.7-8.9 2688/3.8=40, 2678/1.8=39, ~2682=31, 2704/2608=30...(19) QD ARG 74 - HG2 ARG 70 poor 11 54 20 - 2.9-8.5 HD3 ARG 108 - HG2 ARG 70 far 0 42 0 - 9.0-32.1 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 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 2 78 3 - 5.3-9.5 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 9.5-16.0 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 2 out of 4 assignments used, quality = 0.95: 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 61 89 70 98 1.6-8.1 1.8/2682=41, 2678=40, 2688/3.8=38, 2585/1.8=30...(21) QD ARG 74 - HG3 ARG 70 far 10 65 15 - 3.9-8.1 HD3 ARG 108 - HG3 ARG 70 far 0 51 0 - 8.4-33.1 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 2 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 - 5.4-8.6 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 2.4-4.0 3.8=100 HD3 PRO 109 - HG3 ARG 70 far 0 73 0 - 9.6-31.8 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 5 assignments used, quality = 0.94: HD2 PRO 75 + HD3 ARG 70 OK 82 100 83 100 2.1-8.4 2682/3.0=59, 2706/2605=50, 2687/5.2=50, 2592/1.8=48...(20) HA GLN 71 + HD3 ARG 70 OK 68 89 78 99 2.2-7.8 ~274=53, 3.0/273=52, ~276=43, ~285=43...(13) HB3 SER 111 - HD3 ARG 70 far 5 100 5 - 4.6-34.7 HA PRO 112 - HD3 ARG 70 far 0 90 0 - 7.3-32.7 HB3 SER 79 - HD3 ARG 70 far 0 100 0 - 8.5-15.1 Violated in 1 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.82: HA GLU 67 + HD3 ARG 70 OK 82 100 83 100 1.8-8.0 2593/1.8=85, 2596/3.0=58, 3.0/2602=57, ~2601=44...(7) HA GLU 76 - HD3 ARG 70 far 6 83 8 - 3.7-12.1 Violated in 8 structures by 0.64 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 5 assignments used, quality = 0.88: HD2 PRO 75 + HD2 ARG 70 OK 72 100 73 100 2.3-9.1 2682/3.0=54, 2687/2578=45, 2706/2606=44, 3006/2570=40...(20) HA GLN 71 + HD2 ARG 70 OK 58 81 73 99 2.2-7.4 3.0/274=54, ~285=37, ~276=37, 5.4/2578=36...(14) HB3 SER 111 - HD2 ARG 70 far 2 99 3 - 4.9-34.3 HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 7.6-14.2 HA PRO 112 - HD2 ARG 70 far 0 83 0 - 8.1-32.3 Violated in 6 structures by 0.11 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.84: HA GLU 67 + HD2 ARG 70 OK 84 100 85 99 1.8-7.6 2591/1.8=70, 3.0/2601=55, 2596/3.0=51, ~2602=36...(8) HA GLU 76 - HD2 ARG 70 far 6 73 8 - 4.1-12.5 HA LEU 86 - HD2 ARG 70 far 0 65 0 - 8.8-14.9 HA2 GLY 39 - HD2 ARG 70 far 0 99 0 - 9.8-18.0 Violated in 9 structures by 0.77 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 2 out of 5 assignments used, quality = 0.83: HD2 PRO 75 + HG3 ARG 70 OK 71 89 80 100 1.7-8.9 2682=76, 2687/3.8=60, 1.8/2678=59, 3006/2572=46...(21) HA GLN 71 + HG3 ARG 70 OK 41 56 75 99 3.0-6.7 ~285=50, ~276=46, 6.3=37, 5.4/213=36...(15) HB3 SER 111 - HG3 ARG 70 far 4 84 5 - 4.7-33.5 HA PRO 112 - HG3 ARG 70 far 0 58 0 - 6.3-31.8 HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 8.7-13.4 Violated in 2 structures by 0.06 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.75: HA GLU 67 + HG3 ARG 70 OK 75 89 85 100 2.4-7.4 2593/3.0=77, 2591/3.0=72, 2481/5.0=51, 196/4.9=50...(8) HA GLU 76 - HG3 ARG 70 far 11 60 18 - 4.6-11.0 HA2 GLY 39 - HG3 ARG 70 far 0 88 0 - 8.5-17.2 HA2 GLY 39 - HG3 ARG 370 far 0 88 0 - 9.7-58.2 Violated in 11 structures by 0.49 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 2 out of 3 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 3.0-5.3 989/3.3=92, 2607/3.0=79, 2599/1.8=64, 196/2591=59...(19) H LEU 73 + HD3 ARG 70 OK 26 60 48 93 4.4-8.0 4.6/2605=51, 319/5.2=30, 222/273=21, 2599/1.8=20...(13) H ALA 115 - HD3 ARG 70 far 0 90 0 - 9.0-31.3 Violated in 2 structures by 0.02 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 2 assignments used, quality = 0.00: H ARG 66 + HD3 ARG 70 poor 15 68 23 - 5.4-10.7 H LEU 65 + HD3 ARG 70 far 0 81 0 - 7.2-13.0 Violated in 20 structures by 2.37 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 1.9-5.0 989/3.3=87, 2607/3.0=70, 2.9/2578=62, 2597/1.8=58...(19) H LEU 73 + HD2 ARG 70 OK 32 76 45 93 4.3-7.6 4.6/2606=44, 319/5.2=35, 222/274=23, 2603/3.0=17...(14) H GLU 41 - HD2 ARG 370 far 0 99 0 - 9.3-61.2 H ALA 115 - HD2 ARG 70 far 0 78 0 - 9.7-30.9 Violated in 0 structures by 0.00 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.21: H ARG 66 + HD2 ARG 70 OK 21 68 35 90 4.9-10.9 210/2601=66, 6.4/2593=46, 3027/2570=43 H LEU 65 - HD2 ARG 70 far 0 81 0 - 7.2-12.5 HE ARG 44 - HD2 ARG 70 far 0 89 0 - 9.5-15.9 Violated in 18 structures by 2.12 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.55: H GLU 67 + HD2 ARG 70 OK 55 100 55 99 3.6-9.5 3.0/2593=73, 2602/1.8=71, ~2591=49, 210/2600=42...(11) QE PHE 47 - HD2 ARG 70 far 2 90 3 - 5.8-10.7 HZ2 TRP 72 - HD2 ARG 70 far 0 83 0 - 7.7-12.2 HH2 TRP 72 - HD2 ARG 70 far 0 95 0 - 8.8-12.2 Violated in 14 structures by 1.53 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 1 out of 5 assignments used, quality = 0.57: H GLU 67 + HD3 ARG 70 OK 57 100 58 100 3.5-9.3 2601/1.8=87, 3.0/2591=76, ~2593=59, ~2596=40...(10) QE PHE 47 - HD3 ARG 70 far 2 90 3 - 6.3-11.4 HZ2 TRP 72 - HD3 ARG 70 far 0 83 0 - 8.3-13.2 HH2 TRP 72 - HD3 ARG 70 far 0 95 0 - 8.5-12.5 HH2 TRP 72 - HD3 ARG 370 far 0 95 0 - 9.8-61.5 Violated in 18 structures by 1.61 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 2 out of 4 assignments used, quality = 0.93: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.6-4.7 989/2.5=95, 2607/1.8=87, 4.9=84, 2.9/213=66...(19) H LEU 73 + HG3 ARG 70 OK 32 49 70 94 4.0-7.9 4.6/2604=45, 319/3.8=36, 222/5.0=23, 3.8/2572=21...(16) H GLU 41 - HG3 ARG 370 far 0 90 0 - 8.0-59.8 H ALA 115 - HG3 ARG 70 far 0 77 0 - 8.8-30.2 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.83: H ARG 74 + HG3 ARG 70 OK 83 87 95 100 1.9-6.3 3659/1.8=83, 2610/3.8=73, 2605/3.0=65, 997=62...(16) Violated in 9 structures by 0.35 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.79: H ARG 74 + HD3 ARG 70 OK 79 99 80 100 2.6-7.0 3659/3.0=71, 2606/1.8=69, 2604/3.0=68, 2610/5.2=55...(13) Violated in 12 structures by 0.69 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.87: H ARG 74 + HD2 ARG 70 OK 87 100 88 100 2.2-7.7 2605/1.8=80, 3659/3.0=79, 2604/3.0=68, 314/2578=62...(14) Violated in 10 structures by 0.58 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 1.7-4.6 989/2.5=88, 2.9/1193=72, 4.9=64, 2603/1.8=49...(15) H GLU 41 - HG2 ARG 370 far 0 77 0 - 9.6-60.8 H ALA 115 - HG2 ARG 70 far 0 70 0 - 9.9-30.6 Violated in 11 structures by 0.10 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.70: H ARG 74 + HG2 ARG 70 OK 70 78 90 100 2.4-6.8 2604/1.8=76, 314/1193=73, 2605/3.0=62, 2606/3.0=60...(12) Violated in 6 structures by 0.18 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 2.6-2.8 2.9=100 H GLU 41 - HA ARG 370 far 0 100 0 - 9.0-60.7 H GLU 41 - HA ARG 70 far 0 100 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.95: H ARG 74 + HA ARG 70 OK 95 100 95 100 1.8-4.4 314=100, 290/319=43, 2704/2688=40, 2706/2687=40...(20) Violated in 3 structures by 0.06 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.1-2.4 2.5=100 QB GLU 67 - HG2 GLN 71 poor 18 81 23 - 2.9-5.9 HB2 LEU 68 - HG2 GLN 71 far 14 83 18 - 3.5-6.2 HG3 MET 83 - HG2 GLN 71 far 0 99 0 - 7.8-11.8 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 7 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.3-3.0 3.0=98, 2334/1.8=45, ~159=21, 908/4.0=21...(13) HG3 GLN 59 - HB3 GLN 64 far 0 90 0 - 8.9-13.2 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 9.0-11.3 QB GLU 90 - QB GLN 71 far 0 87 0 - 9.1-13.3 QB GLU 90 - QB GLN 371 far 0 87 0 - 9.5-25.0 HG2 GLU 113 - QB GLN 71 far 0 96 0 - 9.7-28.4 Violated in 0 structures by 0.00 A. Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 QB PRO 40 - HG3 GLN 71 far 2 76 3 - 3.4-10.8 QB PRO 40 - HG3 GLN 371 far 0 76 0 - 5.8-45.9 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 5.8-11.5 QB PRO 40 - QG GLN 82 far 0 75 0 - 9.4-14.8 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 6 63 10 - 5.4-10.5 QB ALA 63 + HG2 GLN 71 far 0 98 0 - 7.0-10.7 Violated in 20 structures by 1.86 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 6 assignments used, quality = 0.00: QG ARG 74 + HG3 GLN 71 far 9 63 15 - 4.8-9.9 QB ALA 63 + HG3 GLN 71 far 0 98 0 - 7.1-11.3 QG ARG 74 + QG GLN 82 far 0 62 0 - 7.7-12.1 Violated in 20 structures by 1.72 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 11 assignments used, quality = 0.00: QG1 VAL 77 + QG GLN 82 far 2 80 3 - 4.5-10.2 QG1 VAL 77 + QG GLN 382 far 0 80 0 - 5.6-16.1 QG1 VAL 88 + QG GLN 82 far 0 88 0 - 7.5-10.3 QG1 VAL 88 + HG3 GLN 71 far 0 89 0 - 8.7-11.3 QD1 LEU 93 + QG GLN 82 far 0 96 0 - 8.9-15.0 QG1 VAL 77 + HG3 GLN 71 far 0 81 0 - 9.2-16.1 QD2 LEU 118 + QG GLN 82 far 0 98 0 - 9.3-18.0 QD1 LEU 118 + QG GLN 82 far 0 98 0 - 9.9-20.2 Violated in 20 structures by 2.84 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 3 assignments used, quality = 0.00: QG1 VAL 88 + HG2 GLN 71 far 0 78 0 - 8.4-10.4 QG1 VAL 77 + HG2 GLN 71 far 0 68 0 - 9.8-16.3 Violated in 20 structures by 2.55 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 75 + QG GLN 82 far 2 99 3 - 4.9-11.9 HA ARG 108 + QG GLN 82 far 0 65 0 - 8.2-26.9 HA PRO 75 + QG GLN 382 far 0 99 0 - 9.2-41.2 HA PRO 75 + HG3 GLN 71 far 0 99 0 - 9.3-12.9 Violated in 20 structures by 3.44 A. Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 3.4-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 3.3-5.1 2341/2.5=88, 2626/1.8=83, 193/271=79, 3.6/1355=74...(10) QE PHE 47 - HG2 GLN 71 far 2 90 3 - 6.0-9.6 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 7.9-12.1 HZ2 TRP 72 - HG2 GLN 371 far 0 96 0 - 9.6-63.4 Violated in 9 structures by 0.16 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-2.5 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 5.7-11.5 H ALA 42 - HG2 GLN 71 far 0 100 0 - 7.7-13.7 H ALA 42 - HG2 GLN 371 far 0 100 0 - 8.6-67.7 H ALA 43 - HG2 GLN 371 far 0 96 0 - 9.2-68.3 Violated in 0 structures by 0.00 A. Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HG2 GLN 71 OK 98 98 100 100 1.6-3.0 271=97, 272/1.8=73, 275/2.5=72, 3.0/1355=57...(15) Violated in 0 structures by 0.00 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 3.5-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 2.8-5.2 2341/2.5=84, 2622/1.8=73, 225/2628=69, 5.5=53...(9) QE PHE 47 - HG3 GLN 71 far 0 90 0 - 6.1-10.8 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 7.6-12.8 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 8.2-12.6 Violated in 17 structures by 0.35 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 9 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.3-3.4 3.5=100 H GLN 82 + QG GLN 82 OK 61 65 100 94 1.9-3.5 4.3=62, 2.9/305=42, 322/2934=33, 338/4.5=25...(14) H GLU 85 - QG GLN 82 far 5 100 5 - 4.8-6.8 H ALA 43 - HG3 GLN 71 far 2 87 3 - 4.4-12.7 H ALA 42 - HG3 GLN 71 far 0 100 0 - 6.7-14.9 H ALA 42 - HG3 GLN 371 far 0 100 0 - 9.2-68.1 H GLU 85 - QG GLN 382 far 0 100 0 - 9.7-44.1 H GLN 82 - QG GLN 382 far 0 65 0 - 9.8-44.3 H ALA 43 - HG3 GLN 371 far 0 87 0 - 9.8-68.7 Violated in 0 structures by 0.00 A. Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 1.9-3.6 272=87, 271/1.8=76, 275/2.5=70, 3.0/1348=43...(13) H ARG 74 - HG3 GLN 71 far 0 65 0 - 5.7-9.5 H ARG 74 - QG GLN 82 far 0 65 0 - 8.0-11.4 Violated in 4 structures by 0.04 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.1-2.7 3.3=100 H TYR 52 - HB3 GLN 64 far 0 67 0 - 8.6-10.9 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 7 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 3.2-3.5 3.6=100 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 6.2-12.4 H GLU 67 - HA GLN 71 far 0 60 0 - 6.8-9.7 QE PHE 47 - HA GLN 71 far 0 97 0 - 7.9-11.1 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 8.4-11.1 QE PHE 47 - HA GLN 82 far 0 55 0 - 9.5-12.1 HZ2 TRP 72 - HA GLN 371 far 0 99 0 - 9.7-59.9 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 7 assignments used, quality = 0.84: H TRP 72 + QB GLN 71 OK 84 85 100 99 2.7-3.8 4.0=69, 193/275=51, 1652/1628=41, 2626/2.5=40...(14) H GLU 67 - HB3 GLN 64 far 2 63 3 - 5.0-6.2 H GLU 67 - QB GLN 71 far 0 76 0 - 5.2-8.2 QE PHE 47 - QB GLN 71 far 0 100 0 - 5.8-9.5 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 6.1-9.2 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 6.2-10.5 HZ2 TRP 72 - QB GLN 371 far 0 100 0 - 8.3-44.2 Violated in 3 structures by 0.03 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 10 assignments used, quality = 0.87: QB ALA 43 + HB3 TRP 72 OK 87 100 88 100 1.8-7.1 1632/3.0=76, 223/3.8=63, 2635/1.8=61, 1652/228=59...(18) QG ARG 74 - HB3 TRP 72 poor 13 63 20 - 5.3-8.9 ?HB3 LEU 73 - HB3 TRP 72 far 3 46 8 - 4.8-7.4 QB ALA 43 - HB3 TRP 372 far 2 100 3 - 3.1-38.9 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 6.2-11.5 HG LEU 45 - HB3 TRP 372 far 0 100 0 - 7.0-71.1 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 7.1-12.6 HG2 LYS 80 - HB3 TRP 72 far 0 99 0 - 8.1-16.5 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 8.7-12.3 QG ARG 48 - HB3 TRP 372 far 0 100 0 - 8.7-47.1 Violated in 6 structures by 0.41 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 5 assignments used, quality = 0.98: HG LEU 73 + HB3 TRP 72 OK 92 100 93 99 4.3-6.8 1936/4.2=71, 5.4/993=49, 2636/1.8=41, 1934/124=37...(11) ?HB3 LEU 73 + HB3 TRP 72 OK 72 98 78 95 4.8-7.4 2636/1.8=46, 754/4.2=43, 236/6.0=34, 1003/993=30...(11) QD1 LEU 45 - HB3 TRP 72 far 1 57 3 - 5.9-11.0 QD1 LEU 45 - HB3 TRP 372 far 1 57 3 - 6.4-41.6 HG LEU 73 - HB3 TRP 372 far 0 100 0 - 8.9-60.8 Violated in 2 structures by 0.00 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 10 assignments used, quality = 0.90: QB ALA 43 + HB2 TRP 72 OK 90 97 93 100 1.9-7.6 2633/1.8=90, 1632/3.0=86, 223/3.8=78, 1652/229=72...(11) QB ALA 43 - HB2 TRP 372 far 2 97 3 - 4.4-37.8 ?HB3 LEU 73 - HB2 TRP 72 lone 1 46 70 3 4.8-6.7 125/122=1 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 6.5-11.3 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 7.7-13.3 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 7.9-12.0 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 8.1-12.2 HG LEU 45 - HB2 TRP 372 far 0 100 0 - 8.4-69.8 HG2 LYS 80 - HB2 TRP 72 far 0 100 0 - 8.8-15.7 QG ARG 48 - HB2 TRP 372 far 0 100 0 - 9.6-47.8 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 3 assignments used, quality = 1.00: HG LEU 73 + HB2 TRP 72 OK 99 99 100 100 3.1-6.0 1936/4.2=71, 5.4/2647=47, 2634/1.8=46, 1934/4.2=37...(11) ?HB3 LEU 73 + HB2 TRP 72 OK 90 97 98 95 4.8-6.7 754/4.2=43, 2634/1.8=42, 236/6.0=34, 1003/2647=31...(11) HG LEU 73 - HB2 TRP 372 far 0 99 0 - 7.7-60.3 Violated in 0 structures by 0.00 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.94: HA CYS 69 + HB3 TRP 72 OK 94 97 98 100 3.9-6.0 2553=94, 2638/1.8=76, 123/124=69, 247/228=67...(10) HA CYS 69 - HB3 TRP 372 far 0 97 0 - 9.4-62.3 Violated in 10 structures by 0.30 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.86: HA CYS 69 + HB2 TRP 72 OK 86 90 95 100 2.5-7.0 2637/1.8=82, 123/122=70, 213/212=66, 247/229=64...(9) HA CYS 69 - HB2 TRP 372 far 0 90 0 - 9.4-61.6 Violated in 8 structures by 0.42 A. Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.60: HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 2.6-3.8 3.8=100 HD1 TRP 72 - HB3 TRP 372 far 0 60 0 - 9.4-63.8 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 5 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 2.9-3.8 228=99, 229/1.8=87, 1652/2633=44, 315/750=44...(19) QE PHE 47 - HB3 TRP 72 far 0 89 0 - 5.4-10.3 HZ2 TRP 72 - HB3 TRP 372 far 0 95 0 - 5.8-60.3 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.1-6.5 QE PHE 47 - HB3 TRP 372 far 0 89 0 - 7.9-43.0 Violated in 1 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 3.3-4.3 4.2=100 H CYS 49 - HB3 TRP 72 far 0 63 0 - 8.8-14.8 Violated in 5 structures by 0.02 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.87: H ARG 74 + HB3 TRP 72 OK 69 95 73 100 5.3-7.4 993=94, 2647/1.8=82, 289/4.2=76, 291/228=72...(13) H GLN 71 + HB3 TRP 72 OK 59 60 100 99 4.8-6.2 4.6/228=73, 6.7=49, 6.9/2637=35, 275/6.0=33...(11) Violated in 7 structures by 0.11 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.59: H ARG 44 + HB3 TRP 72 OK 59 63 98 96 2.4-6.9 3.5/2633=84, 647/3.8=45, 703=20, 4.0/1812=11...(9) H ARG 48 - HB3 TRP 72 far 3 63 5 - 6.5-12.6 H ARG 44 - HB3 TRP 372 far 2 63 3 - 5.1-65.9 Violated in 5 structures by 0.22 A. Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.60: HD1 TRP 72 + HB2 TRP 72 OK 60 60 100 100 2.6-3.9 3.8=100 HD1 TRP 72 - HB2 TRP 372 far 0 60 0 - 8.9-63.6 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 5 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 2.2-3.9 3.9=100 HZ2 TRP 72 - HB2 TRP 372 far 5 95 5 - 4.6-61.0 QE PHE 47 - HB2 TRP 72 far 4 89 5 - 4.4-10.3 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.5 QE PHE 47 - HB2 TRP 372 far 0 89 0 - 8.6-43.1 Violated in 0 structures by 0.00 A. Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 2.0-4.2 4.2=100 H CYS 49 - HB2 TRP 72 far 0 63 0 - 9.2-15.0 H ARG 78 - HB2 TRP 72 far 0 65 0 - 9.4-16.2 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.88: H ARG 74 + HB2 TRP 72 OK 88 98 90 100 4.2-7.2 993/1.8=86, 289/4.2=77, 291/229=75, 1001/7.0=33...(13) H ARG 48 - HB2 TRP 72 far 0 60 0 - 7.0-12.8 Violated in 14 structures by 0.66 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 2 out of 11 assignments used, quality = 0.96: QE MET 83 + HA LEU 73 OK 90 100 90 100 2.5-6.5 2937/1783=76, 1635/4.0=61, 1912/4.3=45, 1636/3.0=30...(22) HB3 ARG 74 + HA LEU 73 OK 65 71 100 92 4.2-6.0 5.9=51, ~2669=32, 7.0/1783=29, 996/3.6=26...(12) HG2 ARG 78 - HA LEU 73 far 17 100 18 - 5.5-13.7 QB LEU 84 - HA LEU 73 far 9 89 10 - 5.2-9.1 HG2 ARG 70 - HA LEU 73 far 8 63 13 - 5.3-9.5 HB2 LEU 86 - HA LEU 373 far 5 99 5 - 2.3-60.7 HB2 LEU 86 - HA LEU 73 far 5 99 5 - 5.1-10.1 QB LEU 84 - HA LEU 373 far 0 89 0 - 7.4-37.0 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 7.7-13.4 HB3 GLU 41 - HA LEU 373 far 0 76 0 - 7.9-63.7 QB ARG 48 - HA LEU 373 far 0 97 0 - 9.4-47.2 Violated in 2 structures by 0.03 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-3.0 753/3.0=91, 1900/3.0=90, 1894/1783=80, 1899=77...(13) QD2 LEU 87 + HA LEU 73 OK 25 65 45 84 2.4-7.7 3134/1783=44, 3110/4.0=34, 6.9/3061=21, ~1933=19...(9) QD2 LEU 87 - HA LEU 373 far 3 65 5 - 2.0-33.6 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 7.8-11.0 QD2 LEU 68 - HA LEU 373 far 0 100 0 - 8.2-35.8 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 4 assignments used, quality = 0.68: QD1 LEU 86 + HA LEU 73 OK 47 92 53 98 3.9-7.7 3061=92, 3068/1783=64, 3081/1853=12, 3055/2648=4...(7) ?HB3 LEU 73 + HA LEU 73 OK 40 91 100 44 2.3-3.0 225/7.6=26, 3264/8.2=20, 194/1853=6 QD1 LEU 86 - HA LEU 373 far 5 92 5 - 3.1-33.5 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 HA ARG 74 - HB3 GLU 341 far 0 91 0 - 8.9-64.9 HD2 PRO 112 - HB3 ARG 74 far 0 100 0 - 9.3-37.8 HA ARG 74 - HB3 GLU 41 far 0 91 0 - 9.4-17.3 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 PRO 112 - HB3 GLU 81 far 11 86 13 - 4.7-33.5 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.7-7.3 HD2 PRO 112 - HB3 GLU 381 far 0 86 0 - 5.8-61.0 HA ARG 74 - HB3 GLU 81 far 0 86 0 - 6.6-14.6 HD2 PRO 112 - HB2 ARG 74 far 0 100 0 - 8.5-36.4 HA ARG 74 - HB3 GLU 113 far 0 75 0 - 9.0-31.8 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 1.9-4.2 1265/2.1=90, 4.5=82, 3.0/1270=79, 3.0/994=36...(11) HD2 PRO 112 - QD ARG 74 far 0 100 0 - 9.5-33.1 Violated in 1 structures by 0.00 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.0-3.3 3.4=100 HD2 PRO 112 - QG ARG 74 far 0 100 0 - 7.9-34.0 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.2-12.9 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 4 assignments used, quality = 0.35: HA ARG 70 + QG ARG 74 OK 35 57 68 89 3.3-7.3 3.6/286=53, 2610/4.1=32, 2688/4.8=27, 2687/4.8=18...(10) HA MET 83 - QG ARG 74 far 2 90 3 - 5.9-10.2 HA MET 83 - HG LEU 345 far 0 49 0 - 6.4-62.4 HD2 PRO 109 - QG ARG 74 far 0 92 0 - 9.8-33.2 Violated in 13 structures by 0.81 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 2.0-2.1 2.1=100 HD3 PRO 75 + QG ARG 74 OK 39 85 53 86 2.8-5.1 3.8/1265=34, 2677/2.5=26, 4.8=25, ~2684=24...(12) HD2 ARG 44 - HG LEU 45 far 6 51 13 - 1.9-7.8 HD2 ARG 44 - QG ARG 374 far 0 93 0 - 5.5-45.5 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 6.0-14.3 QD ARG 74 - HG LEU 45 far 0 60 0 - 8.4-18.6 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 far 4 57 8 - 5.6-8.5 HB2 LEU 87 + QG ARG 74 far 2 100 3 - 5.1-12.5 HG2 GLU 41 + QG ARG 374 far 2 99 3 - 5.4-47.4 HG2 GLU 41 + QG ARG 74 far 0 99 0 - 7.7-16.2 HB VAL 88 + QG ARG 74 far 0 100 0 - 8.2-13.6 HB2 LEU 87 + QG ARG 374 far 0 100 0 - 8.8-38.5 HB2 LEU 87 + HG LEU 45 far 0 60 0 - 8.9-14.1 QB GLN 107 + QG ARG 74 far 0 71 0 - 9.6-31.8 Violated in 20 structures by 1.79 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 87 + QD ARG 74 far 5 95 5 - 4.9-12.5 HG2 GLU 41 + QD ARG 374 far 2 100 3 - 5.4-48.6 HG2 GLU 41 + QD ARG 74 far 0 100 0 - 8.2-17.0 HB VAL 88 + QD ARG 74 far 0 98 0 - 9.7-14.1 Violated in 20 structures by 4.85 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 7 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 ?HB3 LEU 73 - QD ARG 74 far 3 50 5 - 3.4-6.7 QB ALA 43 - QD ARG 74 far 0 78 0 - 4.7-11.4 QG ARG 66 - QD ARG 74 far 0 100 0 - 6.9-11.8 QB ALA 43 - QD ARG 374 far 0 78 0 - 7.8-22.5 HG LEU 45 - QD ARG 74 far 0 63 0 - 8.4-18.6 QB ALA 95 - QD ARG 74 far 0 71 0 - 9.8-17.3 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 2.1-2.4 2.5=100 QE MET 83 - QG ARG 74 poor 13 63 20 - 4.1-7.1 HB3 GLU 41 - HG LEU 45 far 6 58 10 - 2.8-7.0 QB ARG 48 - HG LEU 45 far 3 44 8 - 3.8-6.7 HG LEU 84 - QG ARG 74 far 0 89 0 - 4.4-9.9 HB3 GLU 41 - QG ARG 374 far 0 99 0 - 5.1-48.8 HG LEU 86 - HG LEU 345 far 0 59 0 - 6.2-60.3 HG LEU 86 - QG ARG 74 far 0 100 0 - 6.3-12.8 HG LEU 86 - QG ARG 374 far 0 100 0 - 6.6-39.6 HG LEU 87 - QG ARG 74 far 0 99 0 - 6.8-11.9 HG3 PRO 112 - QG ARG 74 far 0 83 0 - 7.0-34.2 QE MET 83 - HG LEU 345 far 0 31 0 - 7.4-36.0 HG LEU 87 - QG ARG 374 far 0 99 0 - 7.6-40.0 HG LEU 87 - HG LEU 45 far 0 58 0 - 7.7-14.0 QB ARG 48 - QG ARG 74 far 0 85 0 - 8.3-16.6 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 9.2-17.0 QB ARG 48 - QG ARG 374 far 0 85 0 - 9.3-29.5 Violated in 0 structures by 0.00 A. Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A): 2 out of 8 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 46 + HG LEU 45 OK 27 60 53 85 2.9-6.9 664/5.0=22, 684/5.2=17, ~671=15, ~669=15...(16) HB3 GLU 81 - QG ARG 74 far 0 89 0 - 6.4-14.9 HB3 GLU 113 - QG ARG 74 far 0 100 0 - 7.5-29.5 HB3 PRO 112 - QG ARG 74 far 0 93 0 - 8.6-33.1 QB ARG 46 - QG ARG 74 far 0 100 0 - 8.8-13.8 HB2 LEU 65 - QG ARG 74 far 0 73 0 - 9.4-16.0 HB2 LEU 93 - QG ARG 74 far 0 99 0 - 9.6-22.4 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 9 assignments used, quality = 1.00: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.0-3.3 3.2=100 HD3 PRO 75 + HB3 ARG 74 OK 72 73 100 98 1.6-5.0 4.5=56, 1.8/2684=53, 3.6/2693=50, 2704/4.0=29...(14) HD2 ARG 44 - HB3 GLU 41 poor 7 74 43 22 2.0-8.6 ~650=19, 705/1343=4 HD2 ARG 70 - HB3 ARG 74 far 7 68 10 - 4.8-9.8 QD ARG 74 - HB3 GLU 341 far 0 91 0 - 5.5-49.5 HD2 ARG 44 - HB3 ARG 74 far 0 85 0 - 6.5-15.0 HD2 ARG 44 - HB3 ARG 374 far 0 85 0 - 6.9-65.3 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 7.7-17.7 HD2 ARG 70 - HB3 GLU 341 far 0 58 0 - 8.9-63.7 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 13 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 58 60 100 97 1.9-5.1 4.5=64, ~2684=52, 2677/1.8=35, 2704/4.0=26...(13) HA LEU 73 + HB2 ARG 74 OK 26 63 58 73 3.9-6.0 5.9=28, ~2669=20, 7.1/1270=16, 2648/1.8=14...(11) HD2 ARG 70 - HB2 ARG 74 poor 16 81 20 - 4.2-9.7 HD2 ARG 44 - HB2 ARG 74 far 0 73 0 - 6.2-15.6 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 6.6-12.8 QD ARG 74 - HB3 GLU 81 far 0 79 0 - 7.4-15.1 HD2 ARG 70 - HB3 GLU 113 far 0 54 0 - 7.8-31.0 HD2 ARG 44 - HB2 ARG 374 far 0 73 0 - 8.3-65.0 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 8.3-16.2 QD ARG 74 - HB3 GLU 113 far 0 68 0 - 8.4-28.4 HA LEU 73 - HB3 GLU 81 far 0 48 0 - 8.9-13.5 HD3 PRO 75 - HB3 GLU 113 far 0 38 0 - 9.0-30.9 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 11 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - HB2 ARG 74 far 1 50 3 - 4.4-6.6 QG ARG 66 - HB3 GLU 81 far 0 85 0 - 5.5-14.5 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 5.7-11.4 QG ARG 66 - HB3 GLU 113 far 0 75 0 - 5.9-24.6 QG ARG 74 - HB3 GLU 81 far 0 86 0 - 6.4-14.9 QG ARG 74 - HB3 GLU 113 far 0 75 0 - 7.5-29.5 QG ARG 66 - HB3 GLU 413 far 0 75 0 - 7.9-41.7 QG ARG 66 - HB2 ARG 74 far 0 100 0 - 8.4-12.8 QB ALA 43 - HB2 ARG 374 far 0 78 0 - 9.4-38.9 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 1 out of 12 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.4 2.5=100 HG LEU 45 - HB3 GLU 41 far 7 54 13 - 2.8-7.0 ?HB3 LEU 73 - HB3 ARG 74 far 1 50 3 - 4.4-6.4 QG ARG 74 - HB3 GLU 341 far 0 93 0 - 5.1-48.8 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 5.1-7.1 QB ALA 43 - HB3 GLU 341 far 0 68 0 - 6.3-40.4 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 6.5-11.8 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 8.3-13.7 QB ALA 43 - HB3 ARG 374 far 0 78 0 - 8.4-38.5 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 9.2-17.0 Violated in 0 structures by 0.00 A. Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A): 1 out of 6 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 6.6-9.2 HB3 GLU 81 - HB3 ARG 74 far 0 89 0 - 7.2-15.2 HB2 ARG 74 - HB3 GLU 341 far 0 93 0 - 7.6-66.4 QB ARG 46 - HB3 GLU 341 far 0 93 0 - 9.2-52.2 HB2 ARG 74 - HB3 GLU 41 far 0 93 0 - 9.7-18.3 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 21 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 83 - HB2 ARG 74 far 9 63 15 - 3.5-7.8 QE MET 83 - HB3 GLU 81 far 2 48 5 - 4.0-7.7 HG LEU 84 - HB3 GLU 81 far 2 71 3 - 4.2-9.0 HG3 PRO 112 - HB3 GLU 81 far 2 65 3 - 4.0-33.7 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 4.5-12.4 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 5.0-7.2 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 5.7-12.8 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 5.8-10.5 HG LEU 86 - HB2 ARG 74 far 0 100 0 - 6.0-14.2 HG3 PRO 112 - HB3 GLU 381 far 0 65 0 - 6.7-61.3 QE MET 83 - HB3 GLU 113 far 0 40 0 - 7.0-24.3 HB3 ARG 74 - HB3 GLU 81 far 0 85 0 - 7.2-15.2 HB3 GLU 41 - HB2 ARG 374 far 0 99 0 - 7.6-66.4 HG LEU 84 - HB3 GLU 113 far 0 61 0 - 7.7-27.1 HG LEU 86 - HB2 ARG 374 far 0 100 0 - 8.1-58.3 QB ARG 48 - HB2 ARG 74 far 0 85 0 - 8.3-17.6 HG3 PRO 112 - HB2 ARG 74 far 0 83 0 - 8.6-36.8 HG LEU 84 - HB3 GLU 413 far 0 61 0 - 9.2-56.5 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 9.2-13.0 HB3 GLU 41 - HB2 ARG 74 far 0 99 0 - 9.7-18.3 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 3 assignments used, quality = 0.00: H LEU 87 + QD ARG 74 far 2 73 3 - 6.2-12.5 H ARG 46 + QD ARG 74 far 0 100 0 - 8.9-15.7 H LEU 87 + QD ARG 374 far 0 73 0 - 9.7-38.6 Violated in 20 structures by 5.38 A. Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.85: H LEU 73 + QD ARG 74 OK 85 89 98 99 3.3-5.7 289/5.2=53, 5.8/2653=45, 7.1=35, 7.2/1270=33...(15) H ARG 78 - QD ARG 74 far 9 87 10 - 2.9-10.7 Violated in 13 structures by 0.18 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 1 assignment used, quality = 0.00: H LEU 84 + HA ARG 74 far 2 98 3 - 3.4-9.5 Violated in 19 structures by 3.80 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 1 out of 5 assignments used, quality = 0.78: H TRP 72 + HA ARG 74 OK 78 93 90 93 4.4-6.6 291/3.0=70, 315/5.8=32, 1341/6.6=28, 1853/5.3=18...(8) HZ2 TRP 72 - HA ARG 74 far 5 100 5 - 3.0-10.5 QE PHE 47 - HA ARG 74 far 0 98 0 - 8.1-12.6 H GLU 67 - HA ARG 74 far 0 63 0 - 8.4-11.9 HZ2 TRP 72 - HA ARG 374 far 0 100 0 - 9.6-62.8 Violated in 17 structures by 0.69 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 5 assignments used, quality = 0.00: H ARG 78 - HB3 ARG 74 poor 15 97 25 61 3.8-9.3 2714/2693=31, 296/1012=28, 301/4.5=9, 300/8.5=9 H LEU 84 - HB3 ARG 74 far 0 97 0 - 5.7-10.5 H CYS 49 - HB3 GLU 41 far 0 89 0 - 9.6-12.6 H ARG 78 - HB3 GLU 341 far 0 88 0 - 9.7-58.4 H ARG 108 - HB3 ARG 74 far 0 83 0 - 9.9-35.9 Violated in 20 structures by 2.20 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 5 assignments used, quality = 0.00: H ARG 78 + QG ARG 74 far 10 100 10 - 4.8-10.4 H LEU 84 + QG ARG 74 far 2 83 3 - 4.8-10.2 H CYS 49 + HG LEU 45 far 0 60 0 - 5.8-8.3 H ARG 108 + QG ARG 74 far 0 97 0 - 9.4-33.7 H LEU 84 + HG LEU 345 far 0 43 0 - 9.8-62.2 Violated in 20 structures by 1.71 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 107 + QG ARG 74 far 0 99 0 - 6.8-34.9 H SER 111 + QG ARG 74 far 0 68 0 - 8.9-33.1 H GLN 107 + QG ARG 74 far 0 87 0 - 9.7-33.9 Violated in 20 structures by 12.30 A. Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 3 out of 5 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 46 97 50 96 1.8-6.0 3.2/2684=47, 1270/4.5=36, 2653/3.8=35, 5.2/2706=25...(15) HD3 ARG 70 + HD2 PRO 75 OK 46 83 58 96 2.1-8.4 3.0/2682=32, 1.8/2592=25, 5.2/2687=24, 2569/2.2=22...(18) HD2 ARG 44 - HD2 PRO 75 far 0 100 0 - 7.6-15.3 HD2 ARG 44 - HD2 PRO 375 far 0 100 0 - 9.7-62.0 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 4 assignments used, quality = 0.87: HB3 ARG 78 + HA PRO 75 OK 65 96 75 91 3.4-7.9 1645/1643=60, 4.0/2714=40, 1019/6.9=24, 1729/2694=24...(9) HG3 ARG 70 + HA PRO 75 OK 50 96 55 96 3.7-10.6 2682/3.6=43, 2678/3.6=39, 2572/3007=38, 2604/5.6=31...(14) ?HB3 LEU 73 + HA PRO 75 OK 26 57 75 61 4.5-6.7 2678/3.6=24, 997/5.6=20, 1645/1643=20, 2682/3.6=19 QG ARG 108 - HA PRO 75 far 2 96 3 - 4.0-31.3 Violated in 5 structures by 0.22 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 2 out of 8 assignments used, quality = 0.81: HB3 ARG 74 + HD3 PRO 75 OK 75 76 100 98 1.6-5.0 2684/1.8=71, 4.5=57, 2693/3.6=43, 4.0/2704=40...(13) HG LEU 84 + HD3 PRO 75 OK 26 100 33 79 3.1-8.8 ~3006=46, 2.1/2680=32, ~2683=22, ~2697=18 HG LEU 86 - HD3 PRO 375 far 2 92 3 - 3.1-61.3 HG LEU 86 - HD3 PRO 75 far 2 92 3 - 3.6-13.7 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 5.5-12.1 HG3 PRO 112 - HD3 PRO 75 far 0 100 0 - 6.2-35.7 HG LEU 87 - HD3 PRO 375 far 0 96 0 - 7.1-61.9 HG3 PRO 112 - HD3 PRO 375 far 0 100 0 - 9.8-58.1 Violated in 15 structures by 0.47 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 2 out of 8 assignments used, quality = 0.87: HG3 ARG 70 + HD3 PRO 75 OK 80 100 80 100 1.6-8.1 2682/1.8=60, 3.8/2688=55, 2587=41, 997/2704=40...(22) ?HB3 LEU 73 + HD3 PRO 75 OK 34 58 93 62 1.6-6.4 997/2704=25, 2682/1.8=22, 213/2688=16, 2676/3.6=14...(6) HB3 ARG 78 - HD3 PRO 75 far 15 100 15 - 3.4-10.5 QG ARG 108 - HD3 PRO 75 far 5 100 5 - 4.9-31.0 HB2 ARG 44 - HD3 PRO 75 far 0 60 0 - 7.7-13.5 HB2 ARG 44 - HD3 PRO 375 far 0 60 0 - 9.0-64.0 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 9.3-14.4 QB ALA 63 - HD3 PRO 75 far 0 87 0 - 9.5-15.3 Violated in 3 structures by 0.08 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.96: HB2 LEU 73 + HD3 PRO 75 OK 85 95 90 100 1.4-6.9 1.8/2681=73, ~3264=69, 4.6/2704=56, 3.8/2703=53...(15) ?HB3 LEU 73 + HD3 PRO 75 OK 77 91 95 89 1.6-6.4 998/2704=39, 752/2703=35, 1905/2688=29, 235/6.9=21...(11) HB2 LEU 73 - HD3 PRO 375 far 0 95 0 - 9.8-58.1 Violated in 3 structures by 0.09 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 2 out of 8 assignments used, quality = 0.96: QD1 LEU 84 + HD3 PRO 75 OK 84 100 85 100 2.1-6.6 3006/1.8=84, 2996/2688=53, 3007/3.6=51, 2697/2.9=35...(15) ?HB3 LEU 73 + HD3 PRO 75 OK 76 95 88 91 1.6-6.4 2683/1.8=40, 2697/2.9=33, 2695/3.6=32, 1003/2704=22...(13) QD1 LEU 87 - HD3 PRO 75 poor 8 100 23 36 2.7-9.3 3133/7.9=13, 3115/7.9=12, 1933/7.5=7, 2992/2677=5...(7) QD1 LEU 87 - HD3 PRO 375 far 2 100 3 - 5.2-33.4 QD2 LEU 89 - HD3 PRO 75 far 0 99 0 - 8.2-15.2 QD1 LEU 65 - HD3 PRO 75 far 0 98 0 - 9.3-13.6 QD1 LEU 84 - HD3 PRO 375 far 0 100 0 - 9.3-29.4 QD2 LEU 89 - HD3 PRO 375 far 0 99 0 - 9.5-29.4 Violated in 6 structures by 0.14 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.95: ?HB3 LEU 73 + HD3 PRO 75 OK 95 100 98 98 1.6-6.4 999/2704=86, 753/2703=42, 1904/2688=27, 1911/7.5=17...(14) QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 6.9-11.1 QD1 LEU 93 - HD3 PRO 75 far 0 100 0 - 7.9-19.5 Violated in 5 structures by 0.15 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 2 out of 7 assignments used, quality = 0.85: HG3 ARG 70 + HD2 PRO 75 OK 80 100 80 100 1.7-8.9 2678/1.8=53, 3.8/2687=53, 2594=51, 2572/3006=41...(21) ?HB3 LEU 73 + HD2 PRO 75 OK 24 58 68 62 1.4-6.9 2678/1.8=28, 997/2706=25, 213/2687=16, 2676/3.6=14 HB3 ARG 78 - HD2 PRO 75 far 10 100 10 - 4.6-10.7 QG ARG 108 - HD2 PRO 75 far 5 100 5 - 4.7-32.5 HB2 ARG 44 - HD2 PRO 75 far 0 60 0 - 7.5-14.4 HB3 LEU 68 - HD2 PRO 75 far 0 90 0 - 9.1-15.2 QB ALA 63 - HD2 PRO 75 far 0 87 0 - 9.3-15.6 Violated in 4 structures by 0.19 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 2 out of 6 assignments used, quality = 0.90: QD1 LEU 84 + HD2 PRO 75 OK 75 93 80 100 1.7-7.8 3006=93, 2996/2687=53, 3007/3.6=52, 2680/1.8=39...(15) ?HB3 LEU 73 + HD2 PRO 75 OK 61 96 68 94 1.4-6.9 2680/1.8=43, 2695/3.6=35, 2697/2.9=34, 1003/2706=28...(14) QD1 LEU 87 - HD2 PRO 75 far 14 93 15 - 2.3-9.7 QD1 LEU 87 - HD2 PRO 375 far 0 93 0 - 6.5-33.0 QD2 LEU 89 - HD2 PRO 75 far 0 90 0 - 8.2-16.7 QD1 LEU 65 - HD2 PRO 75 far 0 100 0 - 9.2-13.7 Violated in 10 structures by 0.29 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.74: HB3 ARG 74 + HD2 PRO 75 OK 74 76 100 98 1.4-4.8 4.5=61, 2677/1.8=57, 2693/3.6=45, 4.0/2706=42...(13) HG LEU 84 - HD2 PRO 75 far 15 100 15 - 2.1-10.0 HG LEU 87 - HD2 PRO 75 far 2 96 3 - 5.1-12.8 HG LEU 86 - HD2 PRO 375 far 2 92 3 - 4.3-60.8 HG LEU 86 - HD2 PRO 75 far 2 92 3 - 5.2-13.5 HG3 PRO 112 - HD2 PRO 75 far 0 100 0 - 6.3-37.3 HG LEU 87 - HD2 PRO 375 far 0 96 0 - 8.8-61.3 Violated in 17 structures by 0.54 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 3 out of 8 assignments used, quality = 1.00: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD2 PRO 75 OK 61 89 70 99 2.0-8.1 2.5/2687=50, 2.5/2682=37, ~2688=33, 1010/1.8=26...(22) QB GLU 76 + HD2 PRO 75 OK 50 100 55 92 3.9-7.2 3.4/310=39, 1731/1735=30, 4.0/304=27, ~2719=20...(13) HB2 GLU 81 - HD2 PRO 75 far 0 87 0 - 5.4-14.4 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 6.2-10.1 HB2 GLU 113 - HD2 PRO 75 far 0 81 0 - 6.6-33.8 HB2 PRO 109 - HD2 PRO 75 far 0 100 0 - 7.9-34.1 QB GLN 82 - HD2 PRO 375 far 0 100 0 - 10.0-40.3 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 8 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 5.5-12.9 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 7.0-13.2 HB2 PRO 112 - HD2 PRO 75 far 0 100 0 - 8.0-34.7 QB GLU 85 - HD2 PRO 75 far 0 57 0 - 8.2-12.8 HG2 PRO 109 - HD2 PRO 75 far 0 95 0 - 8.4-34.0 QB GLU 85 - HD2 PRO 375 far 0 57 0 - 8.5-40.0 QB GLU 114 - HD2 PRO 75 far 0 81 0 - 8.8-29.4 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 2 assignments used, quality = 0.82: HA ARG 70 + HD2 PRO 75 OK 82 100 83 100 1.6-7.6 2688/1.8=77, 2996/3006=66, 314/2706=52, 3.8/2682=39...(16) HD3 PRO 109 - HD2 PRO 75 far 0 83 0 - 8.1-33.8 Violated in 12 structures by 0.68 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 70 + HD3 PRO 75 OK 81 99 83 100 1.9-6.8 2687/1.8=74, 314/2704=49, 1188=40, 3.8/2678=34...(16) HD3 PRO 109 - HD3 PRO 75 far 0 71 0 - 8.3-32.1 Violated in 9 structures by 0.55 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 71 - HD3 PRO 75 poor 15 76 20 - 4.4-8.3 HB3 SER 79 - HD3 PRO 75 far 5 100 5 - 4.1-10.5 HB3 SER 111 - HD3 PRO 75 far 0 99 0 - 6.5-34.3 HA PRO 112 - HD3 PRO 75 far 0 78 0 - 9.9-32.8 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 3 assignments used, quality = 0.00: HA2 GLY 110 + HD3 PRO 75 far 2 68 3 - 5.2-36.7 HA ARG 108 + HD3 PRO 75 far 0 98 0 - 6.7-33.8 HB2 SER 111 + HD3 PRO 75 far 0 100 0 - 7.5-36.0 Violated in 20 structures by 10.57 A. Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 0 out of 3 assignments used, quality = 0.00: HA2 GLY 110 + HD2 PRO 75 far 0 68 0 - 5.9-38.2 HB2 SER 111 + HD2 PRO 75 far 0 100 0 - 5.9-37.6 HA ARG 108 + HD2 PRO 75 far 0 98 0 - 6.7-35.5 Violated in 20 structures by 10.87 A. Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.21: HB2 LYS 80 + HA PRO 75 OK 21 100 25 86 1.9-11.6 2696/2.2=74, 2860/3007=28, ~2879=22, 7.1/999=2 QB ARG 66 - HA PRO 75 far 0 99 0 - 7.4-13.6 Violated in 20 structures by 3.21 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.59: HB3 ARG 74 + HA PRO 75 OK 59 99 73 83 3.9-5.5 2684/3.6=35, 1012/3.6=27, 2677/3.6=27, 2672/2714=25...(10) HG LEU 84 - HA PRO 75 far 9 95 10 - 4.2-11.8 HG LEU 86 - HA PRO 375 far 0 100 0 - 5.4-58.9 HG LEU 86 - HA PRO 75 far 0 100 0 - 6.5-13.9 HG LEU 87 - HA PRO 75 far 0 100 0 - 7.3-12.8 HG3 PRO 112 - HA PRO 75 far 0 90 0 - 9.0-37.3 HG LEU 87 - HA PRO 375 far 0 100 0 - 9.1-62.3 Violated in 20 structures by 1.29 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 3 out of 9 assignments used, quality = 0.90: QG2 VAL 77 + HA PRO 75 OK 82 95 90 96 2.3-6.3 1741/3.6=45, 1735/3.6=36, 1738/2714=35, 1731/5.3=32...(14) ?HB3 LEU 73 + HA PRO 75 OK 27 100 73 37 4.5-6.7 1004/5.6=26, 2681/3.6=15 QG1 VAL 77 + HA PRO 75 OK 24 100 28 87 4.1-7.0 2770/3.6=40, 2764/2714=33, 2779/6.9=19, 2763/6.9=18...(10) QD2 LEU 86 - HA PRO 75 far 5 98 5 - 5.0-9.8 QD2 LEU 86 - HA PRO 375 far 0 98 0 - 5.6-31.4 QQG VAL 104 - HA PRO 75 far 0 65 0 - 8.5-23.1 QG1 VAL 88 - HA PRO 75 far 0 99 0 - 9.0-12.7 QQG VAL 104 - HA PRO 375 far 0 65 0 - 9.1-13.6 QG1 VAL 88 - HA PRO 375 far 0 99 0 - 9.4-34.0 Violated in 5 structures by 0.19 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 84 + HA PRO 75 OK 81 98 83 100 2.6-8.7 3007=97, 3006/3.6=68, 1636/1643=56, 2860/2692=54...(15) ?HB3 LEU 73 + HA PRO 75 OK 72 96 80 94 4.5-6.7 2680/3.6=39, 2697/2.2=38, 2683/3.6=38, 1636/1643=30...(13) QD1 LEU 87 - HA PRO 75 far 5 98 5 - 4.6-9.8 QD1 LEU 87 - HA PRO 375 far 0 98 0 - 6.7-33.8 QD2 LEU 89 - HA PRO 375 far 0 97 0 - 7.3-31.1 QD2 LEU 89 - HA PRO 75 far 0 97 0 - 9.8-14.8 Violated in 8 structures by 0.28 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.45: HB2 LYS 80 + QB PRO 75 OK 45 100 58 78 1.9-11.4 2692/2.2=52, 289/2879=27, 2864/2873=17, 2868/2874=14 QB ARG 66 - QB PRO 75 far 0 99 0 - 5.0-11.5 HB3 PRO 109 - QB PRO 75 far 0 89 0 - 7.4-28.5 QB ARG 66 - QB PRO 375 far 0 99 0 - 9.7-29.0 Violated in 16 structures by 1.98 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 2 out of 10 assignments used, quality = 0.91: QD1 LEU 84 + QB PRO 75 OK 80 98 83 99 1.7-8.4 3007/2.2=71, 3006/2.9=68, 2860/2696=47, 2853/2879=33...(13) ?HB3 LEU 73 + QB PRO 75 OK 53 96 63 88 3.5-7.0 2695/2.2=40, 2680/2.9=39, 2683/2.9=37, 1008/3.6=21...(10) QD1 LEU 87 - QB PRO 75 far 10 98 10 - 4.1-9.0 QD1 LEU 87 - QB PRO 375 far 2 98 3 - 5.1-17.8 QD2 LEU 89 - QB PRO 375 far 0 97 0 - 6.7-17.6 QD1 LEU 84 - QB PRO 375 far 0 98 0 - 7.8-16.7 QD2 LEU 89 - QB PRO 75 far 0 97 0 - 7.8-13.6 QD1 LEU 65 - QB PRO 75 far 0 100 0 - 8.4-12.5 QD1 LEU 65 - QB PRO 375 far 0 100 0 - 9.1-21.0 Violated in 4 structures by 0.24 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 ARG 123 - HG LEU 93 far 4 71 5 - 3.9-18.5 HA GLN 107 - HG LEU 393 far 2 73 3 - 4.3-63.6 HA GLN 107 - HG LEU 93 far 0 73 0 - 6.0-15.9 HA ARG 124 - HG LEU 93 far 0 83 0 - 7.1-21.1 HA GLN 107 - QG PRO 75 far 0 78 0 - 7.8-31.3 HA PRO 75 - HG LEU 393 far 0 97 0 - 9.5-56.7 Violated in 0 structures by 0.00 A. Peak 2699 from c13no.peaks (4.00, 1.99, 27.63 ppm; 3.94 A): 1 out of 16 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA GLN 105 - HG LEU 93 poor 17 58 30 - 2.1-14.3 HA PRO 112 - HG LEU 93 poor 15 73 20 - 3.9-15.8 HA GLN 71 - QG PRO 75 far 11 76 15 - 4.8-9.1 HB3 SER 79 - QG PRO 75 far 10 100 10 - 1.6-9.1 HB3 SER 111 - QG PRO 75 far 5 99 5 - 3.7-32.2 HB3 SER 111 - HG LEU 93 far 5 95 5 - 4.9-18.0 HA PHE 92 - HG LEU 93 far 5 94 5 - 5.4-7.4 HA PRO 112 - HG LEU 393 far 2 73 3 - 5.1-68.4 QA GLY 121 - HG LEU 93 far 2 66 3 - 5.3-14.5 HA GLN 105 - HG LEU 393 far 1 58 3 - 3.4-70.2 HA ILE 100 - HG LEU 93 far 0 94 0 - 6.9-13.3 HA ILE 100 - HG LEU 393 far 0 94 0 - 7.7-72.6 HA GLN 105 - QG PRO 75 far 0 63 0 - 8.0-28.4 HA PRO 112 - QG PRO 75 far 0 78 0 - 8.2-30.7 HB3 SER 111 - HG LEU 393 far 0 95 0 - 8.6-66.3 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 5 assignments used, quality = 0.99: 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 49 71 70 99 2.9-10.1 ~2682=30, ~2592=27, 2569/2.0=27, ~2678=27...(21) QD ARG 74 + QB PRO 75 OK 27 99 28 99 2.9-7.5 ~2693=50, 2653/5.6=43, ~2684=39, 1270/6.4=37...(15) HD2 ARG 44 - QB PRO 75 far 0 99 0 - 8.7-14.9 HD2 ARG 44 - QB PRO 375 far 0 99 0 - 9.5-42.2 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 5 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 59 83 73 99 1.9-9.2 1.8/2576=33, 2569=33, 3.0/2580=30, ~2682=28...(20) QD ARG 74 + QG PRO 75 OK 33 97 35 98 3.4-6.9 ~2684=38, 2653/5.2=36, 1270/6.0=32, ~2677=28...(16) HD2 ARG 44 - QG PRO 75 far 0 100 0 - 8.5-14.8 HD2 ARG 44 - QG PRO 375 far 0 100 0 - 9.7-42.4 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 2 assignments used, quality = 0.92: H LEU 73 + HD3 PRO 75 OK 92 100 93 100 3.5-7.3 2707/1.8=86, 290/2704=76, 3.8/2681=58, 319/2688=56...(15) H ARG 108 - HD3 PRO 75 far 0 76 0 - 8.8-33.7 Violated in 9 structures by 0.31 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 1.6-4.5 2706/1.8=76, 4.8=62, 314/2688=49, 290/2703=41...(20) Violated in 1 structures by 0.02 A. Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.97: H GLU 76 + HD3 PRO 75 OK 97 97 100 100 3.0-5.6 310/1.8=93, 5.6=88, 2719/2.2=86, 292/2704=61...(18) Violated in 1 structures by 0.01 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 1.5-4.3 2704/1.8=76, 313=65, 4.0/2684=52, 314/2687=49...(20) Violated in 2 structures by 0.01 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.85: H LEU 73 + HD2 PRO 75 OK 85 100 85 100 3.8-7.2 2703/1.8=73, 290/2706=70, 319/2687=55, 3.8/2683=29...(13) H ARG 108 - HD2 PRO 75 far 0 76 0 - 8.3-35.4 Violated in 14 structures by 0.81 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 2 out of 3 assignments used, quality = 0.79: H ARG 78 + HA PRO 75 OK 72 83 90 97 2.8-5.8 2672/2693=55, 296/3.6=46, 1738/2694=33, 300/5.3=26...(13) H LEU 84 + HA PRO 75 OK 26 100 33 80 4.3-10.7 3025/3007=58, 1647/1643=38, 1082/8.6=11, 1081/8.6=8...(6) H LEU 84 - HA PRO 375 far 0 100 0 - 9.6-59.1 Violated in 5 structures by 0.16 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 GLN 91 + HA PRO 375 far 0 92 0 - 9.0-63.4 Violated in 20 structures by 102.24 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 2.2-3.4 3.6=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 2.0-4.1 3294/2.1=61, 765/3.0=58, 766/2.1=58, 3.0/389=54...(18) H LEU 93 - QG PRO 75 far 0 100 0 - 9.3-18.0 H LEU 45 - QG PRO 75 far 0 71 0 - 9.4-15.6 H LEU 62 - HG LEU 93 far 0 85 0 - 9.6-12.9 H GLN 64 - QG PRO 75 far 0 99 0 - 9.9-15.6 H LEU 93 - HG LEU 393 far 0 97 0 - 9.9-68.4 Violated in 15 structures by 0.13 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 2.5-4.7 4.8=100 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 3 out of 13 assignments used, quality = 1.00: QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG13 ILE 100 OK 93 95 100 98 2.1-3.2 3.2=71, 3.2/424=30, 3467/1.8=28, 4.0/233=25...(20) QD1 LEU 122 + HG13 ILE 100 OK 27 87 78 40 1.8-7.2 4013/1.8=14, 4005/424=14, 3994/233=8, 431/2.9=6...(8) QD2 LEU 122 - HG13 ILE 100 far 13 85 15 - 2.5-8.1 QQG VAL 104 - HG13 ILE 100 far 11 92 13 - 3.4-7.8 QG2 ILE 100 - HG13 ILE 400 far 2 95 3 - 1.8-47.9 QQG VAL 104 - HG13 ILE 400 far 2 92 3 - 3.7-29.2 QD1 ILE 100 - HG13 ILE 400 far 0 99 0 - 4.4-50.0 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 4.6-10.4 QD1 LEU 122 - HG13 ILE 400 far 0 87 0 - 4.8-46.5 QD2 LEU 122 - HG13 ILE 400 far 0 85 0 - 6.9-48.0 QG1 VAL 88 - HG13 ILE 100 far 0 83 0 - 8.5-16.0 QD2 LEU 118 - HG13 ILE 400 far 0 63 0 - 9.6-42.7 Violated in 0 structures by 0.00 A. Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 1 out of 5 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 100 far 7 99 8 - 2.4-10.0 HG12 ILE 100 - QD1 ILE 400 far 2 100 3 - 4.2-49.7 HB3 LEU 122 - QD1 ILE 400 far 0 99 0 - 6.0-47.7 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 9.5-16.9 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 HG13 ILE 100 - QD1 ILE 400 far 0 99 0 - 4.4-50.0 Violated in 0 structures by 0.00 A. Peak 2724 from c13no.peaks (0.76, 0.88, 12.75 ppm; 2.57 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 89 + QD1 ILE 100 far 0 71 0 - 6.1-12.6 QD1 LEU 65 + QD1 ILE 100 far 0 98 0 - 7.0-13.7 QD1 LEU 65 + QD1 ILE 400 far 0 98 0 - 9.3-17.3 QD2 LEU 89 + QD1 ILE 400 far 0 71 0 - 9.5-18.6 Violated in 20 structures by 5.49 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 2 out of 12 assignments used, quality = 0.73: QB GLU 99 + QD1 ILE 100 OK 66 85 80 97 2.0-6.0 ~2230=30, ~3477=27, 3476/2.1=25, ~3475=24...(20) HB2 GLN 101 + QD1 ILE 100 OK 21 99 25 87 3.1-7.0 4.1/3489=26, 3517/3.0=15, 4060/3472=14, 6.6/2732=12...(22) HG3 GLN 101 - QD1 ILE 100 far 14 96 15 - 1.9-7.6 HB3 PRO 58 - QD1 ILE 100 poor 8 97 25 33 3.5-11.3 232/3485=16, 1747/3472=10, 245/3486=8, 3474/2.1=3 HB2 GLN 101 - QD1 ILE 400 far 2 99 3 - 2.7-46.5 HG3 GLN 101 - QD1 ILE 400 far 2 96 3 - 1.4-47.5 QB GLU 99 - QD1 ILE 400 far 2 85 3 - 4.7-36.6 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 5.0-8.8 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 5.5-16.2 HB3 PRO 58 - QD1 ILE 400 far 0 97 0 - 5.9-46.8 QB GLN 105 - QD1 ILE 400 far 0 57 0 - 6.4-32.2 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 7.3-14.4 Violated in 13 structures by 0.33 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 11 assignments used, quality = 0.97: HG2 PRO 97 + QD1 ILE 100 OK 95 97 98 100 1.7-4.7 3386/2.1=50, 2.3/2728=46, 2.3/2727=40, 2.3/2731=36...(36) HB VAL 119 + QD1 ILE 100 OK 32 73 58 77 1.8-8.7 3.0/2730=36, ~3953=32, ~1610=26, 231/3485=10...(7) HG2 PRO 97 - QD1 ILE 400 far 5 97 5 - 4.3-50.1 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 5.2-12.1 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 5.9-13.7 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 6.7-16.9 HG3 GLU 114 - QD1 ILE 100 far 0 73 0 - 8.0-14.3 HB VAL 119 - QD1 ILE 400 far 0 73 0 - 8.4-47.4 QB GLN 107 - QD1 ILE 400 far 0 100 0 - 8.7-27.9 HB VAL 88 - QD1 ILE 100 far 0 60 0 - 8.7-18.6 HB2 LEU 89 - QD1 ILE 100 far 0 63 0 - 8.8-16.9 Violated in 9 structures by 0.17 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.95: HB2 PRO 97 + QD1 ILE 100 OK 95 97 98 100 2.1-5.7 2.3/2726=68, 3395/2.1=66, 3393/3.2=65, 3.0/2728=61...(34) HB2 PRO 97 - QD1 ILE 400 far 5 97 5 - 4.0-50.6 Violated in 12 structures by 0.27 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 2 out of 6 assignments used, quality = 0.84: HD3 PRO 97 + QD1 ILE 100 OK 77 100 78 100 1.3-6.5 2.3/2726=47, 1.8/2731=40, 3327/3472=38, 3378/3.2=37...(32) QD ARG 103 + QD1 ILE 100 OK 28 99 38 74 1.8-7.2 1614/3.0=19, 3551/2732=18, 3560/3488=14, 2.5/631=11...(17) HD3 PRO 97 - QD1 ILE 400 far 5 100 5 - 3.7-48.2 QD ARG 103 - QD1 ILE 400 far 0 99 0 - 5.4-29.9 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 7.1-15.4 QD ARG 124 - QD1 ILE 400 far 0 89 0 - 9.6-33.0 Violated in 13 structures by 0.50 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.61: QD ARG 123 + QD1 ILE 100 OK 61 100 78 78 1.9-10.9 4040/3485=30, 4.2/3484=23, 4026=21, 2.5/631=18...(12) QD ARG 123 - QD1 ILE 400 far 0 100 0 - 7.1-33.2 Violated in 7 structures by 1.12 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.78: HA VAL 119 + QD1 ILE 100 OK 78 92 90 94 1.9-7.9 ~3953=42, 3948/3472=40, ~1610=34, 3945/2.1=29...(12) HA VAL 119 - QD1 ILE 400 far 0 92 0 - 7.0-47.1 Violated in 6 structures by 0.61 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 3 out of 18 assignments used, quality = 0.93: HD2 PRO 97 + QD1 ILE 100 OK 87 100 88 100 2.8-6.4 1.8/2728=59, 2.3/2726=53, 3375/2.1=51, 1751/3472=44...(33) HA GLU 54 + QD1 ILE 100 OK 32 92 53 67 2.8-11.3 2183/3485=38, 2184/3486=28, 3481/2.1=8, 3407/2726=7...(8) HD3 PRO 98 + QD1 ILE 100 OK 21 85 30 82 3.5-7.6 3.8/2727=35, 5.4/2726=21, 5.5/2728=20, 245/4.9=11...(12) HA VAL 104 - QD1 ILE 100 far 6 85 8 - 4.0-9.2 HD2 PRO 97 - QD1 ILE 400 far 5 100 5 - 2.5-48.0 HD3 PRO 58 - QD1 ILE 100 far 5 100 5 - 3.2-12.2 HA GLU 54 - QD1 ILE 400 far 5 92 5 - 4.3-50.6 HD3 PRO 98 - QD1 ILE 400 far 2 85 3 - 4.9-50.7 HD3 PRO 58 - QD1 ILE 400 far 0 100 0 - 5.2-48.0 HA2 GLY 94 - QD1 ILE 400 far 0 63 0 - 5.2-44.1 HA2 GLY 94 - QD1 ILE 100 far 0 63 0 - 7.1-11.3 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 7.5-15.6 QA GLY 128 - QD1 ILE 400 far 0 78 0 - 7.7-28.6 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 7.8-17.0 HA VAL 104 - QD1 ILE 400 far 0 85 0 - 7.9-46.3 HA3 GLY 110 - QD1 ILE 100 far 0 100 0 - 8.2-15.5 HD3 PRO 112 - QD1 ILE 100 far 0 97 0 - 8.3-14.7 HA GLU 113 - QD1 ILE 100 far 0 87 0 - 8.7-13.5 Violated in 12 structures by 0.22 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.49 A): 1 out of 6 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 1.7-3.5 424/2.1=60, 4.2=60, 1617/3.0=58, 3482/2.1=56...(28) HA ILE 100 - QD1 ILE 400 far 2 99 3 - 4.6-50.0 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 6.4-13.8 HA PHE 92 - QD1 ILE 400 far 0 68 0 - 7.9-42.7 HA GLU 90 - QD1 ILE 100 far 0 85 0 - 9.1-14.8 HB3 SER 111 - QD1 ILE 100 far 0 71 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A): 1 out of 2 assignments 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...(22) HA ILE 100 - HG13 ILE 400 far 2 93 3 - 3.9-78.3 Violated in 5 structures by 0.10 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 2.3-4.4 1005=97, 1011/1.8=90, 3.0/2744=83, ~2743=58...(12) Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.9 3.4=100 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.9-4.5 1011=99, 1005/1.8=90, 3.0/2743=86, 294/2755=61...(13) 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 6 assignments used, quality = 0.98: HG3 GLU 76 + HA GLU 76 OK 98 100 100 99 2.5-3.8 1.8/2744=69, 3.9=68, 1011/3.0=42, 2755/3.6=29...(10) HG3 GLU 114 - HA GLU 76 far 0 87 0 - 4.9-35.4 HG3 GLU 85 - HA GLU 76 far 0 60 0 - 6.4-15.6 HB2 LEU 89 - HA GLU 76 far 0 78 0 - 7.7-19.9 HG3 GLU 85 - HA GLU 376 far 0 60 0 - 8.0-61.4 QB GLN 107 - HA GLU 76 far 0 97 0 - 8.6-35.2 Violated in 13 structures by 0.13 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 2.8-3.7 2748=88, 1.8/2743=75, 1005/3.0=40, ~1011=28...(11) HG2 GLU 114 - HA GLU 76 far 5 100 5 - 3.8-37.1 HG2 GLU 81 - HA GLU 76 far 2 73 3 - 4.2-14.2 HG2 GLU 85 - HA GLU 76 far 0 100 0 - 6.4-15.5 HG2 GLU 85 - HA GLU 376 far 0 100 0 - 8.8-60.8 Violated in 18 structures by 0.15 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 2.2-2.5 2.5=100 HG3 GLU 114 - QB GLU 76 far 2 87 3 - 4.0-31.9 HG3 GLU 85 - QB GLU 76 far 0 60 0 - 4.8-15.1 HG3 GLU 85 - QB GLU 376 far 0 60 0 - 6.9-42.6 HB2 LEU 89 - QB GLU 376 far 0 78 0 - 7.6-38.4 QB GLN 107 - QB GLU 76 far 0 97 0 - 7.8-32.5 HB2 LEU 89 - QB GLU 76 far 0 78 0 - 8.2-19.4 QB GLN 107 - QB GLU 376 far 0 97 0 - 9.7-19.8 HG2 PRO 40 - QB GLU 76 far 0 81 0 - 9.9-16.0 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 2.2-2.4 2.5=100 HG2 GLU 114 - QB GLU 76 far 5 100 5 - 3.5-33.4 HG2 GLU 85 - QB GLU 76 far 2 100 3 - 4.6-15.2 HG2 GLU 81 - QB GLU 76 far 2 73 3 - 2.5-14.3 HG2 GLU 85 - QB GLU 376 far 0 100 0 - 8.4-42.0 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 2.5-3.8 3.9=100 HA LEU 86 - HG3 GLU 76 far 0 99 0 - 5.6-19.3 HA LEU 118 - QG GLU 125 far 0 81 0 - 5.7-15.0 HA3 GLY 57 - QG GLU 125 far 0 76 0 - 6.0-22.1 HA LEU 86 - HG3 GLU 376 far 0 99 0 - 6.7-62.0 HA ARG 103 - QG GLU 125 far 0 71 0 - 7.0-18.1 HA LEU 118 - QG GLU 425 far 0 81 0 - 8.9-59.3 Violated in 0 structures by 0.00 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.8-3.7 2744=99, 2743/1.8=79, 3.0/1005=46, ~1011=31...(11) HA LEU 86 - HG2 GLU 376 far 2 99 3 - 4.9-61.5 HA LEU 86 - HG2 GLU 76 far 0 99 0 - 7.2-18.1 Violated in 15 structures by 0.03 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 11 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 - 3.6-38.6 HG2 GLU 85 - HG3 GLU 76 far 0 100 0 - 4.6-17.4 HG2 GLU 81 - HG3 GLU 76 far 0 73 0 - 5.1-16.8 HB2 PRO 58 - QG GLU 125 far 0 83 0 - 8.6-17.4 HG2 GLU 60 - QG GLU 125 far 0 74 0 - 9.3-24.9 HG2 GLU 85 - HG3 GLU 376 far 0 100 0 - 9.3-59.1 QG GLN 105 - QG GLU 125 far 0 80 0 - 9.4-17.8 HG2 GLU 114 - QG GLU 125 far 0 82 0 - 9.5-20.4 HB2 PRO 58 - QG GLU 425 far 0 83 0 - 9.8-53.2 QG GLN 105 - QG GLU 425 far 0 80 0 - 9.9-42.1 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 7 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 - 5.6-16.9 HG3 GLU 114 - HG2 GLU 76 far 0 87 0 - 5.9-35.3 HG3 GLU 85 - HG2 GLU 376 far 0 60 0 - 6.1-59.3 HB2 LEU 89 - HG2 GLU 376 far 0 78 0 - 6.5-54.6 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 8.9-19.1 QB GLN 107 - HG2 GLU 376 far 0 97 0 - 9.3-36.2 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 18 assignments used, quality = 0.98: QG1 VAL 77 + HG3 GLU 76 OK 91 93 100 98 2.3-4.5 2779/1.8=79, ~1731=33, 3146/2.5=31, 4.0/2755=30...(10) QG2 VAL 77 + HG3 GLU 76 OK 76 100 78 99 2.3-5.3 1731/2.5=60, ~2779=49, 1736/2743=39, 2754/1.8=38...(13) QD2 LEU 122 - QG GLU 125 far 3 60 5 - 4.9-8.3 QD2 LEU 86 - HG3 GLU 76 far 2 100 3 - 4.7-14.3 QQG VAL 104 - QG GLU 125 far 2 68 3 - 4.7-12.3 QD2 LEU 118 - QG GLU 125 far 1 50 3 - 4.2-13.0 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 5.6-10.3 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 5.9-13.7 QQG VAL 104 - QG GLU 425 far 0 68 0 - 6.4-15.9 QD2 LEU 122 - QG GLU 425 far 0 60 0 - 6.5-36.1 QD2 LEU 118 - QG GLU 425 far 0 50 0 - 7.3-30.6 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 7.4-13.7 QD1 LEU 122 - QG GLU 425 far 0 62 0 - 7.6-34.0 QD2 LEU 86 - HG3 GLU 376 far 0 100 0 - 8.4-33.1 QQG VAL 104 - HG3 GLU 376 far 0 89 0 - 8.4-14.7 QD2 LEU 118 - HG3 GLU 76 far 0 68 0 - 8.5-28.4 QG1 VAL 88 - HG3 GLU 76 far 0 87 0 - 8.5-17.1 Violated in 8 structures by 0.12 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 9 assignments used, quality = 1.00: QG2 VAL 77 + HG2 GLU 76 OK 97 100 98 99 1.8-4.5 2.1/2779=66, 1731/2.5=59, 1736/2744=37, 2753/1.8=33...(13) QG1 VAL 77 + HG2 GLU 76 OK 92 93 100 99 2.1-3.5 2779=79, 2753/1.8=39, ~1731=33, 3146/2.5=31...(10) QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 6.0-12.9 QD2 LEU 86 - HG2 GLU 376 far 0 100 0 - 7.0-33.4 QQG VAL 104 - HG2 GLU 376 far 0 89 0 - 7.6-14.5 QG1 VAL 88 - HG2 GLU 76 far 0 87 0 - 8.8-16.2 QD2 LEU 118 - HG2 GLU 76 far 0 68 0 - 9.4-27.1 QQG VAL 104 - HG2 GLU 76 far 0 89 0 - 9.5-27.0 Violated in 2 structures by 0.00 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 6 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 2.4-4.6 1015/1.8=90, 3.6/2743=79, 294/1011=73, 5.3=73...(11) H ARG 123 - QG GLU 125 far 11 62 18 - 4.7-9.1 H GLY 94 - QG GLU 125 far 0 78 0 - 7.3-22.8 H ALA 117 - QG GLU 125 far 0 54 0 - 8.1-17.9 H ARG 123 - QG GLU 425 far 0 62 0 - 9.3-62.0 H ALA 61 - QG GLU 125 far 0 81 0 - 9.8-21.7 Violated in 1 structures by 0.00 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 1.6-3.9 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 4 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 3.2-4.0 1024=100, 1738/2.1=70, 295/1016=65, 2764/2.1=52...(12) H LEU 84 - HB VAL 77 far 0 83 0 - 7.3-12.0 H LEU 84 - HB VAL 377 far 0 83 0 - 7.9-58.7 H ARG 108 - HB VAL 77 far 0 97 0 - 8.1-35.2 Violated in 2 structures by 0.01 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 11 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 2.4-4.6 142/2.1=85, 147/2262=71, 4.5/2769=53, 150=50...(17) HZ PHE 92 - QG1 VAL 88 poor 16 62 33 77 5.4-7.7 3.8/150=38, 2308/2262=29, 8.2/2769=22, 2301/2270=16...(7) H LEU 96 - QG1 VAL 88 far 0 91 0 - 7.0-9.5 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 7.4-9.9 H PHE 50 - QG1 VAL 88 far 0 70 0 - 7.4-9.8 HE22 GLN 107 - QG1 VAL 88 far 0 82 0 - 7.6-20.7 QD PHE 92 - QG1 VAL 77 far 0 100 0 - 7.7-18.8 HE22 GLN 107 - QG1 VAL 77 far 0 83 0 - 8.1-34.4 QD PHE 92 - QG1 VAL 377 far 0 100 0 - 8.3-17.7 HE22 GLN 59 - QG1 VAL 388 far 0 99 0 - 8.5-35.8 HE22 GLN 59 - QG1 VAL 77 far 0 99 0 - 9.8-24.6 Violated in 0 structures by 0.00 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.80: QD PHE 47 + QG1 VAL 88 OK 80 84 95 100 4.3-6.2 3165/2.1=87, ~316=62, ~95=47, 3.8/293=46...(12) QD PHE 47 - QG1 VAL 388 far 0 84 0 - 9.0-20.7 QD PHE 47 - QG1 VAL 77 far 0 85 0 - 9.7-15.3 Violated in 12 structures by 0.51 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 2 out of 15 assignments used, quality = 1.00: QE PHE 47 + QG1 VAL 88 OK 99 99 100 100 2.3-4.5 316/2.1=86, 95/3.2=70, 2.2/2761=67, ~294=58...(27) H GLU 67 + QG1 VAL 88 OK 78 93 85 100 4.4-6.4 952/3147=70, 3.6/2430=63, 210/2767=62, 4.2/2412=48...(12) HZ2 TRP 72 - QG1 VAL 77 far 2 98 3 - 5.4-13.6 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 6.2-12.1 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 6.8-10.5 HH2 TRP 72 - QG1 VAL 377 far 0 73 0 - 7.3-35.8 H TRP 72 - QG1 VAL 77 far 0 63 0 - 7.3-13.2 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 7.4-14.4 H TRP 72 - QG1 VAL 88 far 0 62 0 - 8.1-10.2 HZ2 TRP 72 - QG1 VAL 388 far 0 98 0 - 8.2-30.2 QE PHE 47 - QG1 VAL 388 far 0 99 0 - 8.8-20.1 QE PHE 47 - QG1 VAL 377 far 0 100 0 - 9.0-21.2 HZ2 TRP 72 - QG1 VAL 377 far 0 98 0 - 9.2-33.8 HH2 TRP 72 - QG1 VAL 388 far 0 73 0 - 9.3-30.9 QE PHE 47 - QG1 VAL 77 far 0 100 0 - 9.6-15.0 Violated in 1 structures by 0.02 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 1.9-3.5 1737/2.1=83, 4.0=81, 1016/2.1=72, 3.0/672=71...(15) H GLY 94 - QG1 VAL 88 far 0 88 0 - 5.7-7.6 H ALA 61 - QG1 VAL 88 far 0 100 0 - 6.2-8.1 H VAL 77 - QG1 VAL 88 far 0 96 0 - 8.7-14.5 H GLY 94 - QG1 VAL 388 far 0 88 0 - 9.4-39.5 Violated in 1 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 3.95 A): 1 out of 10 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 2.2-4.3 4.0=95, 1738/2.1=81, 1024/2.1=66, 3.6/672=65...(18) H LEU 84 - QG1 VAL 88 far 10 100 10 - 5.1-7.8 H LEU 84 - QG1 VAL 77 far 2 100 3 - 5.0-11.3 H LEU 84 - QG1 VAL 377 far 0 100 0 - 6.2-30.7 H ARG 108 - QG1 VAL 88 far 0 62 0 - 6.7-20.1 H ARG 108 - QG1 VAL 77 far 0 63 0 - 6.9-30.9 H ARG 108 - QG1 VAL 377 far 0 63 0 - 7.4-28.1 H CYS 49 - QG1 VAL 88 far 0 88 0 - 8.7-10.7 H ARG 78 - QG1 VAL 88 far 0 86 0 - 9.1-13.3 H GLY 106 - QG1 VAL 77 far 0 78 0 - 9.7-33.7 Violated in 19 structures by 0.22 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 1 out of 10 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 1.8-3.7 4.3=79, 3159/2.1=62, 365/2768=47, 3163/2.1=46...(18) H SER 79 - QG1 VAL 77 far 12 99 13 - 4.2-7.4 H ALA 116 - QG1 VAL 88 far 3 65 5 - 4.9-16.0 H LEU 68 - QG1 VAL 88 far 2 82 3 - 5.5-7.7 H LEU 89 - QG1 VAL 77 far 2 71 3 - 5.5-16.6 H ALA 116 - QG1 VAL 388 far 0 65 0 - 5.5-34.5 H LEU 89 - QG1 VAL 377 far 0 71 0 - 6.3-31.2 H ALA 116 - QG1 VAL 77 far 0 65 0 - 7.5-29.1 H SER 79 - QG1 VAL 377 far 0 99 0 - 7.6-30.4 H SER 79 - QG1 VAL 88 far 0 98 0 - 9.2-13.4 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 1.8-6.0 1035/1729=89, 4.6/1738=78, 1036=73, 328/5.7=62...(14) H LEU 89 - QG2 VAL 377 far 2 71 3 - 5.7-31.4 H SER 79 - QG2 VAL 377 far 0 99 0 - 7.0-30.5 H LEU 89 - QG2 VAL 77 far 0 71 0 - 7.7-14.5 H ALA 116 - QG2 VAL 77 far 0 65 0 - 7.9-26.8 Violated in 2 structures by 0.04 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG1 VAL 88 OK 97 97 100 100 2.2-4.3 945=92, 944/2.1=73, 3.3/3147=69, 3.0/2430=59...(20) H ARG 66 - QG1 VAL 77 far 0 97 0 - 9.8-17.4 Violated in 3 structures by 0.07 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 1.9-3.8 3.9=83, 3161/2.1=77, 3160/2.1=64, 365/3166=42...(26) H VAL 88 - QG1 VAL 377 far 0 97 0 - 7.0-32.7 H VAL 88 - QG1 VAL 77 far 0 97 0 - 7.1-15.3 Violated in 12 structures by 0.03 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 2.5-4.7 1169=65, 1166/3796=62, 413/1159=60, 1165/2.1=57...(17) H PHE 92 - QG1 VAL 77 far 0 100 0 - 9.1-19.2 H PHE 92 - QG1 VAL 377 far 0 100 0 - 9.6-33.5 Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 3.5-5.2 1741/2.1=87, 294/2763=77, 1005/2779=75, 296/4.0=65...(13) H GLU 76 - QG1 VAL 88 far 0 100 0 - 8.9-13.8 Violated in 4 structures by 0.11 A. Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 92 + HA VAL 77 far 0 73 0 - 9.9-23.3 Violated in 20 structures by 15.89 A. 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 3.0=100 Violated in 0 structures by 0.00 A. Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.2-3.5 3.6=100 H LEU 84 - HA VAL 77 far 5 100 5 - 4.7-12.2 H ARG 108 - HA VAL 77 far 0 63 0 - 8.4-37.0 H LEU 84 - HA VAL 377 far 0 100 0 - 9.9-58.7 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 2.5-3.9 1016=95, 1737/2.1=85, 2763/2.1=71, 295/1024=60...(14) Violated in 1 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 2 out of 15 assignments used, quality = 0.84: HG2 ARG 78 + HB VAL 77 OK 79 90 90 97 2.6-5.8 3.0/2776=46, 2829/1024=34, 1.8/2792=33, ~1729=31...(14) QE MET 83 + HB VAL 77 OK 23 97 35 69 3.8-10.5 1645/2776=35, 1647/1024=15, 2791/2792=10, 1643/8.7=8...(12) HB3 ARG 74 - HB VAL 77 poor 12 95 28 46 4.2-12.0 2672/1024=41, 1012/7.1=9 HB2 LEU 86 - HB VAL 77 far 2 83 3 - 4.3-16.6 HG LEU 86 - HB VAL 77 far 2 81 3 - 4.0-15.4 HG LEU 86 - HB VAL 377 far 2 81 3 - 4.4-61.7 HB2 ARG 108 - HB VAL 77 far 2 81 3 - 4.8-38.5 QB LEU 84 - HB VAL 77 far 0 60 0 - 6.0-13.3 HB2 LEU 86 - HB VAL 377 far 0 83 0 - 6.3-62.3 HB2 ARG 108 - HB VAL 377 far 0 81 0 - 7.3-51.5 QE MET 83 - HB VAL 377 far 0 97 0 - 8.1-32.8 HG2 ARG 78 - HB VAL 377 far 0 90 0 - 8.2-60.6 HB3 GLU 41 - HB VAL 377 far 0 97 0 - 8.3-59.0 HG LEU 87 - HB VAL 77 far 0 73 0 - 8.6-16.1 QB LEU 84 - HB VAL 377 far 0 60 0 - 9.1-40.8 Violated in 15 structures by 0.40 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 1 out of 9 assignments used, quality = 0.87: HB3 ARG 78 + HB VAL 77 OK 87 100 88 100 3.6-6.1 1729/2.1=89, 1026/1024=63, 1019/1016=56, 3.0/2775=49...(13) QG ARG 108 - HB VAL 77 far 10 100 10 - 3.9-34.7 HB3 LYS 80 - HB VAL 77 far 0 71 0 - 6.2-12.6 QG ARG 108 - HB VAL 377 far 0 100 0 - 7.5-36.9 HB2 ARG 44 - HB VAL 77 far 0 81 0 - 7.7-20.2 HG3 ARG 70 - HB VAL 77 far 0 100 0 - 8.1-15.6 HB3 ARG 78 - HB VAL 377 far 0 100 0 - 8.7-59.7 QB ALA 117 - HB VAL 77 far 0 100 0 - 9.2-24.4 Violated in 18 structures by 0.75 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 87 + QG2 VAL 77 far 0 71 0 - 6.3-13.2 HB VAL 88 + QG2 VAL 377 far 0 60 0 - 7.0-31.2 HB VAL 88 + QG2 VAL 77 far 0 60 0 - 8.1-14.0 HB2 LEU 87 + QG2 VAL 377 far 0 71 0 - 8.6-33.4 Violated in 20 structures by 5.80 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 far 5 95 5 - 3.4-19.4 HG3 GLU 81 - QG1 VAL 77 far 2 99 3 - 2.9-13.9 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 4.3-9.5 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 4.6-11.4 HG3 GLU 113 - QG1 VAL 77 far 0 96 0 - 4.9-30.3 HG3 GLU 113 - QG1 VAL 388 far 0 95 0 - 5.4-31.8 HG3 GLU 81 - QG1 VAL 377 far 0 99 0 - 6.0-27.3 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 6.7-9.1 HG3 GLU 41 - QG1 VAL 377 far 0 87 0 - 6.8-33.3 HG2 PRO 98 - QG1 VAL 388 far 0 70 0 - 7.1-46.3 HB2 MET 83 - QG1 VAL 377 far 0 99 0 - 7.3-31.3 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.3-10.3 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 8.6-34.8 HG3 GLU 41 - QG1 VAL 77 far 0 87 0 - 8.8-21.9 HB VAL 77 - QG1 VAL 88 far 0 80 0 - 9.0-16.1 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 13 assignments used, quality = 0.78: HG2 GLU 76 + QG1 VAL 77 OK 78 85 100 92 2.1-3.5 1.8/2753=28, 2.5/3146=28, 2754=26, 1015/2763=25...(11) HG2 GLU 114 - QG1 VAL 77 far 8 78 10 - 2.9-30.2 HG2 GLU 85 - QG1 VAL 77 far 2 78 3 - 2.1-13.8 HG2 GLU 85 - QG1 VAL 377 far 2 78 3 - 3.5-32.9 HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 4.9-8.1 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 6.2-18.3 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 6.5-8.8 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 6.7-9.3 HG2 GLU 114 - QG1 VAL 388 far 0 77 0 - 6.8-31.5 HG2 GLU 114 - QG1 VAL 377 far 0 78 0 - 7.4-27.5 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 7.9-10.1 HG2 GLU 76 - QG1 VAL 88 far 0 84 0 - 8.8-16.2 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 9.0-14.4 Violated in 6 structures by 0.10 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 3 assignments used, quality = 0.60: HG2 MET 83 + HB2 ARG 78 OK 60 97 63 99 3.2-11.5 2823/1.8=78, 1022/4.0=62, ~1645=56, ~2953=39...(8) HB2 CYS 69 - HB2 ARG 78 far 0 100 0 - 8.4-18.1 HG2 MET 83 - HB2 ARG 378 far 0 97 0 - 9.6-60.1 Violated in 14 structures by 1.45 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 5 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.1-4.0 3.5=100 HD3 ARG 78 - HB3 ARG 378 far 2 97 3 - 5.4-63.2 QB PRO 40 - HB3 ARG 78 far 0 68 0 - 7.5-17.7 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 9.0-17.8 HA ARG 44 - HB3 ARG 78 far 0 60 0 - 9.5-19.9 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 6 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB3 ARG 78 poor 7 34 20 - 3.3-12.6 HB3 LEU 87 - HB3 ARG 78 far 0 90 0 - 6.5-17.0 HB2 ARG 78 - HB3 ARG 378 far 0 100 0 - 7.7-64.5 HG LEU 89 - HB3 ARG 78 far 0 68 0 - 7.7-17.0 HB3 ARG 108 - HB3 ARG 78 far 0 100 0 - 8.7-35.4 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 2 assignments used, quality = 0.00: HB2 LEU 87 + HB3 ARG 78 far 2 71 3 - 4.8-15.5 HB VAL 88 + HB3 ARG 78 far 0 60 0 - 9.0-14.8 Violated in 20 structures by 5.67 A. Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.1-4.0 3.5=100 HE2 LYS 80 - HB3 ARG 78 far 10 78 13 - 6.4-9.8 HD2 ARG 78 - HB3 ARG 378 far 2 100 3 - 5.8-64.2 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 2.3-3.0 3.0=100 HA ARG 78 - HB3 ARG 378 far 0 99 0 - 8.0-63.2 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 10 assignments used, quality = 0.98: QG2 VAL 77 + HG3 ARG 78 OK 95 97 98 100 2.1-5.5 1729/3.0=75, 1730/1.8=68, 1738/2831=49, 2.1/2792=49...(16) QG1 VAL 77 + HG3 ARG 78 OK 69 99 70 100 3.5-6.6 2.1/2792=49, ~1730=49, 4.0/2831=45, ~1729=45...(17) ?HB3 LEU 73 - HG3 ARG 78 far 12 100 13 - 2.9-13.7 QD2 LEU 86 - HG3 ARG 78 far 12 99 13 - 3.1-12.0 QD2 LEU 86 - HG3 ARG 378 far 2 99 3 - 4.4-33.7 QG2 VAL 77 - HG3 ARG 378 far 2 97 3 - 5.5-32.7 QG1 VAL 77 - HG3 ARG 378 far 0 99 0 - 7.1-32.6 QG1 VAL 88 - HG3 ARG 78 far 0 97 0 - 7.6-14.8 QG1 VAL 88 - HG3 ARG 378 far 0 97 0 - 9.6-37.1 Violated in 1 structures by 0.00 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.2-4.0 4.2=100 HA ARG 78 - HG3 ARG 378 far 0 99 0 - 9.1-62.6 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 1 assignment used, quality = 0.00: HA PRO 40 + HG3 ARG 78 far 0 71 0 - 9.2-24.1 Violated in 20 structures by 10.90 A. 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 2.5-3.7 4.2=100 HA ARG 78 - HG2 ARG 378 far 0 89 0 - 7.3-61.2 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 4 assignments used, quality = 0.00: HA HIS 51 + HB3 GLU 53 far 0 58 0 - 6.3-8.5 HA PRO 97 + HB3 GLU 53 far 0 56 0 - 6.6-10.6 HA PRO 97 + HB3 GLU 353 far 0 56 0 - 8.3-83.0 HA HIS 51 + HB3 GLU 353 far 0 58 0 - 8.9-79.1 Violated in 20 structures by 2.29 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 14 assignments used, quality = 0.95: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 + HG3 ARG 78 OK 45 97 50 92 1.8-10.4 1645/3.0=47, 1642/3.0=42, 2797/3.0=18, 277/3.0=15...(16) HB3 ARG 74 - HG3 ARG 78 far 2 95 3 - 4.8-12.7 HB2 LEU 86 - HG3 ARG 78 far 2 83 3 - 3.3-17.1 HG LEU 86 - HG3 ARG 78 far 2 81 3 - 2.3-15.2 HG LEU 86 - HG3 ARG 378 far 2 81 3 - 4.6-60.0 QE MET 83 - HG3 ARG 378 far 0 97 0 - 6.1-33.2 HB2 LEU 86 - HG3 ARG 378 far 0 83 0 - 6.3-62.5 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 6.5-16.6 HB2 ARG 108 - HG3 ARG 78 far 0 81 0 - 6.6-35.4 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 6.8-11.8 HG2 ARG 78 - HG3 ARG 378 far 0 90 0 - 7.0-64.0 QB LEU 84 - HG3 ARG 378 far 0 60 0 - 7.8-44.6 HB3 GLU 41 - HG3 ARG 378 far 0 97 0 - 8.4-57.4 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 2.4-5.7 2776/3.0=86, 2775/1.8=69, 1024/2831=69, ~1729=68...(15) HB VAL 77 - HG3 ARG 378 far 0 100 0 - 7.1-61.0 Violated in 7 structures by 0.08 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 HD3 ARG 78 - HG3 ARG 378 far 0 97 0 - 6.6-64.6 QB PRO 40 - HG3 ARG 78 far 0 68 0 - 7.4-20.0 HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 8.9-20.3 HA ARG 44 - HG3 ARG 78 far 0 60 0 - 9.5-22.1 Violated in 0 structures by 0.00 A. Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 78 - HD3 ARG 378 far 0 100 0 - 5.7-65.6 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 6.3-11.4 Violated in 0 structures by 0.00 A. Peak 2796 from c13no.peaks (2.78, 3.06, 43.48 ppm; 3.45 A): 1 out of 5 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 78 - HD2 ARG 378 far 0 99 0 - 5.7-65.6 QB TYR 52 - HD3 ARG 66 far 0 70 0 - 6.1-14.7 QB TYR 52 - HD2 ARG 66 far 0 67 0 - 6.4-13.7 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 9.8-18.9 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 16 assignments used, quality = 0.96: 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 62 97 68 96 2.1-9.4 1642/1.8=70, 1645/3.5=49, 5.3/2812=23, 2791/3.0=22...(12) HG LEU 86 - HD3 ARG 78 far 4 81 5 - 4.5-13.6 HG2 ARG 78 - HD3 ARG 378 far 2 90 3 - 4.9-64.2 HB2 LEU 86 - HD3 ARG 78 far 2 83 3 - 5.0-15.4 HB2 ARG 108 - HD3 ARG 78 far 0 81 0 - 5.4-33.2 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 6.0-11.6 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 6.5-10.8 QE MET 83 - HD3 ARG 378 far 0 97 0 - 6.5-34.2 HB3 GLU 41 - HD3 ARG 378 far 0 97 0 - 7.0-57.1 HG LEU 86 - HD3 ARG 378 far 0 81 0 - 7.5-61.2 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 7.7-16.7 QB ARG 48 - HD3 ARG 378 far 0 100 0 - 8.6-46.5 HB2 LEU 45 - HD3 ARG 378 far 0 60 0 - 8.8-60.7 HB2 LEU 86 - HD3 ARG 378 far 0 83 0 - 9.2-63.7 QB LEU 84 - HD3 ARG 378 far 0 60 0 - 9.7-44.0 Violated in 0 structures by 0.00 A. Peak 2798 from c13no.peaks (1.71, 2.77, 43.48 ppm; 3.91 A): 1 out of 6 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.9 3.5=100 ?HB3 LEU 73 - HD3 ARG 78 poor 7 34 20 - 1.9-13.0 HB2 ARG 78 - HD3 ARG 378 far 2 100 3 - 5.4-63.2 HB3 ARG 108 - HD3 ARG 78 far 0 100 0 - 6.1-32.4 HG LEU 89 - HD3 ARG 78 far 0 68 0 - 6.6-17.3 HB3 LEU 87 - HD3 ARG 78 far 0 90 0 - 8.6-18.3 Violated in 0 structures by 0.00 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.92 A): 1 out of 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 LEU 73 - HD3 ARG 78 poor 13 66 20 - 1.9-13.0 HG3 ARG 78 - HD3 ARG 378 far 0 100 0 - 6.6-64.6 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 7.9-11.5 HB2 ARG 44 - HD3 ARG 378 far 0 76 0 - 8.0-58.6 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 5 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.1-4.0 3.5=100 ?HB3 LEU 73 - HD3 ARG 78 poor 12 58 20 - 1.9-13.0 QG ARG 108 - HD3 ARG 78 far 2 100 3 - 3.2-29.8 HB3 ARG 78 - HD3 ARG 378 far 2 100 3 - 5.4-63.2 HG3 ARG 70 - HD3 ARG 78 far 0 100 0 - 7.5-13.8 Violated in 2 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.46: QD1 LEU 86 + HD3 ARG 78 OK 46 98 48 99 3.9-12.0 3060/1.8=86, 3059=81, 3062/2812=43, 2.1/2802=12...(6) ?HB3 LEU 73 - HD3 ARG 78 poor 7 91 23 34 1.9-13.0 2974/2812=33 QD1 LEU 86 - HD3 ARG 378 far 2 98 3 - 4.6-33.9 Violated in 18 structures by 2.51 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 3 out of 9 assignments used, quality = 0.98: QG2 VAL 77 + HD3 ARG 78 OK 95 97 98 100 2.5-6.0 1729/3.5=79, 1730/3.0=65, 1738/1021=56, 2786/3.0=43...(14) QG1 VAL 77 + HD3 ARG 78 OK 47 99 48 99 3.5-7.4 4.0/1021=55, ~1730=43, ~2792=40, ~2775=37...(14) QD2 LEU 86 + HD3 ARG 78 OK 32 99 33 98 3.2-11.9 2.1/3059=75, ~3060=68, ~2809=61, 2975/2812=43...(6) QG2 VAL 77 - HD3 ARG 378 far 2 97 3 - 5.9-33.6 QD2 LEU 86 - HD3 ARG 378 far 0 99 0 - 6.7-34.7 QG1 VAL 77 - HD3 ARG 378 far 0 99 0 - 7.5-33.5 QG1 VAL 88 - HD3 ARG 78 far 0 97 0 - 7.6-14.0 QD2 LEU 118 - HD3 ARG 78 far 0 85 0 - 9.6-22.4 Violated in 3 structures by 0.01 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 3 out of 26 assignments used, quality = 0.85: HG3 MET 83 + HD2 ARG 78 OK 54 99 55 98 2.1-13.2 3.3/1642=74, 3056/2809=53, 2953/3.5=37, 2981/1067=33...(9) QB GLU 67 + HD3 ARG 66 OK 45 48 95 99 2.7-6.6 ~949=48, 2235/2.5=47, ~2436=41, ~952=38...(13) QB GLU 67 + HD2 ARG 66 OK 42 46 93 99 3.1-6.5 2235/2.5=47, 6.1/940=42, ~2434=41, ~952=38...(12) QB GLU 85 - HD3 ARG 66 far 6 50 13 - 5.9-12.9 QB GLU 85 - HD2 ARG 66 far 5 48 10 - 5.7-11.7 QB GLU 85 - HD2 ARG 78 far 4 81 5 - 3.7-12.6 HB3 GLN 64 - HD3 ARG 66 far 4 70 5 - 5.1-9.9 HB3 GLN 64 - HD2 ARG 66 far 3 68 5 - 5.7-9.7 QB GLU 85 - HD2 ARG 378 far 2 81 3 - 6.4-46.3 HB2 LEU 68 - HD2 ARG 66 far 1 51 3 - 5.1-11.2 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 6.6-11.2 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 6.7-11.9 HG3 MET 83 - HD2 ARG 66 far 0 66 0 - 6.8-13.7 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 6.8-11.9 HG3 MET 83 - HD3 ARG 66 far 0 69 0 - 7.2-14.1 QB GLU 114 - HD2 ARG 66 far 0 32 0 - 7.3-24.7 QB GLU 114 - HD3 ARG 66 far 0 34 0 - 7.4-25.5 QB GLU 114 - HD2 ARG 78 far 0 57 0 - 7.8-26.9 QB GLU 114 - HD3 ARG 366 far 0 34 0 - 8.4-42.1 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 8.4-12.6 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 8.6-11.9 QB GLU 114 - HD2 ARG 366 far 0 32 0 - 8.9-41.5 QG GLU 90 - HD2 ARG 78 far 0 100 0 - 9.3-18.0 HG3 MET 83 - HD2 ARG 378 far 0 99 0 - 9.8-61.2 QG GLU 90 - HD2 ARG 366 far 0 67 0 - 9.9-46.4 QG GLU 90 - HD2 ARG 66 far 0 67 0 - 10.0-14.7 Violated in 2 structures by 0.00 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 28 assignments used, quality = 0.97: 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 67 97 73 96 1.9-10.7 1642=68, 1645/3.5=44, 2797/1.8=27, 2791/3.0=19...(14) QB LEU 84 - HD3 ARG 66 poor 15 35 43 - 3.1-8.6 QB LEU 84 - HD2 ARG 66 poor 12 34 35 - 3.4-7.7 HG LEU 86 - HD2 ARG 78 far 2 81 3 - 4.3-14.6 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 5.1-16.9 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 5.2-11.5 HG2 ARG 78 - HD2 ARG 378 far 0 90 0 - 5.6-65.0 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 5.9-12.3 HB3 GLU 41 - HD2 ARG 378 far 0 97 0 - 6.1-55.5 QE MET 83 - HD2 ARG 378 far 0 97 0 - 6.5-34.0 QE MET 83 - HD3 ARG 66 far 0 65 0 - 6.6-12.5 QE MET 83 - HD2 ARG 66 far 0 62 0 - 6.7-12.3 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 6.8-10.2 HG LEU 86 - HD2 ARG 378 far 0 81 0 - 6.9-60.9 HB2 ARG 108 - HD2 ARG 78 far 0 81 0 - 7.1-33.5 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 7.1-12.1 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 7.2-15.9 HB3 ARG 74 - HD3 ARG 66 far 0 62 0 - 8.5-16.0 HB2 LEU 45 - HD2 ARG 378 far 0 60 0 - 8.5-59.1 HB2 LEU 86 - HD2 ARG 378 far 0 83 0 - 8.8-63.5 QB ARG 48 - HD2 ARG 378 far 0 100 0 - 9.3-47.8 HG LEU 86 - HD3 ARG 66 far 0 50 0 - 9.6-14.8 HB3 ARG 74 - HD2 ARG 66 far 0 60 0 - 9.6-17.2 HB3 GLU 53 - HD3 ARG 66 far 0 69 0 - 9.7-19.6 HG2 ARG 78 - HD3 ARG 66 far 0 58 0 - 9.8-17.8 QB ARG 48 - HD2 ARG 66 far 0 68 0 - 9.9-15.2 QB LEU 84 - HD2 ARG 378 far 0 60 0 - 9.9-44.9 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 10 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 78 far 8 66 13 - 3.6-13.3 HB3 LYS 80 - HD3 ARG 66 far 7 53 13 - 3.8-17.5 HB3 LYS 80 - HD2 ARG 66 far 4 51 8 - 4.1-16.6 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 7.0-11.7 HG3 ARG 78 - HD2 ARG 378 far 0 100 0 - 7.1-65.5 HB2 ARG 44 - HD2 ARG 378 far 0 76 0 - 7.8-56.9 HB2 ARG 44 - HD2 ARG 66 far 0 44 0 - 10.0-17.3 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 18 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.1-4.0 3.5=100 QB ALA 63 + HD3 ARG 66 OK 31 57 88 62 3.0-5.0 ~2422=31, 2.1/2421=19, ~2418=16, 1698/6.0=8...(7) QB ALA 63 + HD2 ARG 66 OK 30 54 83 67 2.7-5.7 ~2421=31, 2.1/2422=18, ~2418=16, 1698/940=10...(9) HG3 ARG 70 - HD2 ARG 66 far 8 67 13 - 4.2-10.4 ?HB3 LEU 73 - HD2 ARG 78 far 7 58 13 - 3.6-13.3 HG3 ARG 70 - HD3 ARG 66 far 7 70 10 - 3.4-9.1 QG ARG 108 - HD2 ARG 78 far 2 100 3 - 4.7-30.0 HB3 ARG 78 - HD2 ARG 378 far 0 100 0 - 5.8-64.2 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 6.6-11.3 HG3 ARG 70 - HD2 ARG 78 far 0 100 0 - 7.4-13.9 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 8.0-11.3 QB ALA 117 - HD2 ARG 66 far 0 63 0 - 8.0-17.6 QB ALA 117 - HD2 ARG 366 far 0 63 0 - 8.6-30.7 QB ALA 117 - HD3 ARG 66 far 0 66 0 - 8.8-18.4 QB ALA 117 - HD3 ARG 366 far 0 66 0 - 9.2-31.2 QG ARG 108 - HD3 ARG 66 far 0 70 0 - 9.5-23.5 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 12 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.1-3.7 3.5=100 ?HB3 LEU 73 - HD2 ARG 78 far 4 34 13 - 3.6-13.3 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 5.4-10.7 HB2 ARG 78 - HD2 ARG 378 far 0 100 0 - 5.5-64.2 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 6.8-11.1 HB3 LEU 87 - HD3 ARG 66 far 0 58 0 - 7.6-12.8 HG LEU 89 - HD2 ARG 78 far 0 68 0 - 7.6-18.1 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 7.6-12.5 HB3 ARG 108 - HD2 ARG 78 far 0 100 0 - 7.8-32.8 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 8.6-14.5 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 8.9-14.5 HB3 LEU 87 - HD2 ARG 78 far 0 90 0 - 9.8-17.4 Violated in 1 structures by 0.01 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 5 out of 23 assignments used, quality = 1.00: QG2 VAL 77 + HD2 ARG 78 OK 95 97 98 100 2.6-5.7 1729/3.5=72, 1730/3.0=61, 1738/1020=51, 2786/3.0=39...(16) QG1 VAL 88 + HD2 ARG 66 OK 59 62 95 100 2.0-6.1 3147/3.3=77, 2412/2.5=63, ~3144=55, 2767/940=54...(15) QG1 VAL 88 + HD3 ARG 66 OK 56 65 88 100 3.2-6.2 3147/3.3=77, 2412/2.5=63, ~3144=55, ~2411=48...(13) QG1 VAL 77 + HD2 ARG 78 OK 39 99 40 99 2.6-7.5 4.0/1020=50, ~1730=38, ~2792=34, 5.7/273=33...(15) QD2 LEU 86 + HD2 ARG 78 OK 31 99 33 95 3.0-11.9 2.1/2809=73, ~3059=60, ~2801=47, 2802/1.8=13 ?HB3 LEU 73 - HD2 ARG 78 poor 20 100 20 - 3.6-13.3 QG2 VAL 77 - HD2 ARG 378 far 2 97 3 - 5.5-33.5 QD2 LEU 86 - HD2 ARG 378 far 0 99 0 - 6.5-34.5 QG1 VAL 77 - HD2 ARG 378 far 0 99 0 - 6.6-33.4 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 7.1-12.7 QQG VAL 104 - HD3 ARG 66 far 0 45 0 - 7.4-16.7 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 7.4-11.6 QG1 VAL 77 - HD3 ARG 66 far 0 68 0 - 7.6-15.8 QQG VAL 104 - HD2 ARG 66 far 0 43 0 - 7.6-16.4 QG2 VAL 77 - HD3 ARG 66 far 0 66 0 - 7.8-14.3 QG1 VAL 88 - HD2 ARG 78 far 0 97 0 - 8.1-13.9 QD2 LEU 118 - HD2 ARG 66 far 0 51 0 - 8.9-18.7 QG1 VAL 77 - HD2 ARG 66 far 0 66 0 - 8.9-16.8 QD2 LEU 118 - HD3 ARG 66 far 0 53 0 - 9.0-19.4 QG2 VAL 77 - HD2 ARG 66 far 0 63 0 - 9.3-14.6 QD2 LEU 118 - HD2 ARG 366 far 0 51 0 - 10.0-33.1 Violated in 0 structures by 0.00 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 1 out of 7 assignments used, quality = 0.45: QD1 LEU 86 + HD2 ARG 78 OK 45 98 48 97 4.2-13.3 3059/1.8=87, 3060=67, 3056/2803=15, 3055/1642=11...(6) ?HB3 LEU 73 - HD2 ARG 78 poor 18 91 20 - 3.6-13.3 QD1 LEU 86 - HD2 ARG 378 far 2 98 3 - 4.4-33.7 QD1 LEU 86 - HD3 ARG 66 far 0 67 0 - 8.9-13.3 QD1 LEU 86 - HD2 ARG 66 far 0 64 0 - 9.5-13.5 Violated in 18 structures by 2.60 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 3 assignments used, quality = 0.56: HA MET 83 + HD3 ARG 78 OK 56 89 73 87 2.4-12.1 3062/3059=67, ~1067=36, 5.3/2797=24, 3.6/2837=11 HA MET 83 - HD3 ARG 378 far 2 89 3 - 6.1-64.3 HD2 PRO 109 - HD3 ARG 78 far 0 87 0 - 7.8-31.9 Violated in 11 structures by 1.11 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 + HD2 ARG 66 far 0 62 0 - 9.0-16.5 HA HIS 51 + HD3 ARG 66 far 0 65 0 - 9.4-17.0 Violated in 20 structures by 9.18 A. Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 5 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 2 66 3 - 4.2-12.1 HG3 ARG 78 - HG2 ARG 378 far 0 100 0 - 7.0-64.0 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 7.0-11.2 HB2 ARG 44 - HG2 ARG 78 far 0 76 0 - 8.1-20.9 Violated in 0 structures by 0.00 A. Peak 2815 from c13no.peaks (1.53, 1.77, 30.22 ppm; 3.36 A): 1 out of 7 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 QG ARG 108 - HG2 ARG 78 far 2 100 3 - 3.4-31.9 ?HB3 LEU 73 - HG2 ARG 78 far 1 58 3 - 4.2-12.1 HB3 ARG 78 - HG2 ARG 378 far 0 100 0 - 6.7-62.7 HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 6.8-13.9 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 7.9-12.2 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 8.6-12.4 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 = 0.95: HB2 ARG 78 + HG2 ARG 78 OK 95 100 100 95 2.3-3.0 3.0=86, 3.0/272=23, 4.0/2829=19, ~1209=17...(8) HB3 ARG 108 - HG2 ARG 78 far 0 100 0 - 6.3-34.9 HB2 ARG 78 - HG2 ARG 378 far 0 100 0 - 7.1-62.6 HB3 LEU 87 - HG2 ARG 78 far 0 90 0 - 7.6-16.4 HG LEU 89 - HG2 ARG 78 far 0 68 0 - 7.9-19.0 QB GLN 91 - HB3 GLU 53 far 0 56 0 - 8.2-14.8 HG LEU 89 - HG2 ARG 378 far 0 68 0 - 9.4-61.9 QB GLN 91 - HB3 GLU 353 far 0 56 0 - 9.7-53.3 Violated in 12 structures by 0.09 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 2 out of 18 assignments used, quality = 0.99: QG2 VAL 77 + HG2 ARG 78 OK 95 97 98 100 1.9-5.1 1729/3.0=68, 1730=59, 2.1/2775=49, 1738/2829=42...(17) QG1 VAL 77 + HG2 ARG 78 OK 77 99 78 100 4.0-6.0 2.1/1730=55, 2.1/2775=49, 4.0/2829=42, ~1729=39...(18) ?HB3 LEU 73 - HG2 ARG 78 far 10 100 10 - 4.2-12.1 QD2 LEU 86 - HG2 ARG 78 far 10 99 10 - 1.9-11.6 QD2 LEU 86 - HG2 ARG 378 far 0 99 0 - 5.5-33.5 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 6.4-12.7 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 6.5-14.1 QG2 VAL 77 - HG2 ARG 378 far 0 97 0 - 6.6-32.4 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 7.6-12.0 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 8.1-48.3 QG1 VAL 77 - HG2 ARG 378 far 0 99 0 - 8.3-32.3 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 8.5-46.8 QG1 VAL 88 - HB3 GLU 53 far 0 72 0 - 8.6-14.8 QG1 VAL 88 - HG2 ARG 78 far 0 97 0 - 8.8-14.5 QG1 VAL 88 - HG2 ARG 378 far 0 97 0 - 9.8-36.0 QD2 LEU 122 - HB3 GLU 53 far 0 42 0 - 9.8-15.7 QD1 LEU 122 - HB3 GLU 53 far 0 44 0 - 9.8-15.9 QQG VAL 104 - HB3 GLU 353 far 0 50 0 - 9.9-29.8 Violated in 5 structures by 0.07 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 2 out of 7 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 41 54 78 97 5.2-6.5 ~2088=47, ~2084=46, 6.1=43, 4.0/803=33...(11) HD3 ARG 78 - HG2 ARG 378 far 2 97 3 - 4.9-64.2 QB PRO 40 - HG2 ARG 78 far 0 68 0 - 8.0-18.7 QB TYR 52 - HB3 GLU 353 far 0 54 0 - 8.1-60.6 HA ARG 44 - HG2 ARG 78 far 0 60 0 - 9.2-20.6 HB3 TRP 72 - HG2 ARG 78 far 0 100 0 - 9.4-18.7 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 4 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 78 - HG2 ARG 378 far 2 100 3 - 5.6-65.0 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 6.4-10.9 HB3 PHE 92 - HB3 GLU 53 far 0 63 0 - 8.6-13.6 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 5 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 ARG 78 far 3 58 5 - 2.6-13.1 QG ARG 108 - HB2 ARG 78 far 0 100 0 - 5.8-31.4 HG3 ARG 70 - HB2 ARG 78 far 0 100 0 - 7.2-13.8 HB3 ARG 78 - HB2 ARG 378 far 0 100 0 - 7.7-64.5 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 4 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HB2 ARG 78 far 3 66 5 - 2.6-13.1 HG3 ARG 78 - HB2 ARG 378 far 0 100 0 - 6.7-64.0 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 12 assignments used, quality = 1.00: HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.3-3.0 3.0=100 QE MET 83 + HB3 ARG 78 OK 75 100 75 100 1.7-8.8 1645=79, 1642/3.5=55, 1648/1077=38, 3.3/2823=37...(24) HB2 LEU 86 - HB3 ARG 78 far 5 97 5 - 3.0-14.2 QB LEU 84 - HB3 ARG 78 far 2 83 3 - 5.3-10.8 HB3 ARG 74 - HB3 ARG 78 far 2 78 3 - 4.4-12.3 HB2 LEU 86 - HB3 ARG 378 far 0 97 0 - 6.2-61.2 HG2 ARG 78 - HB3 ARG 378 far 0 99 0 - 6.7-62.7 HB3 GLU 41 - HB3 ARG 378 far 0 83 0 - 7.4-55.6 QE MET 83 - HB3 ARG 378 far 0 100 0 - 8.0-32.1 HB2 ARG 108 - HB3 ARG 78 far 0 96 0 - 8.4-36.2 HG3 PRO 109 - HB3 ARG 78 far 0 65 0 - 8.5-35.5 QB LEU 84 - HB3 ARG 378 far 0 83 0 - 9.2-44.9 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 = 0.63: HG2 MET 83 + HB3 ARG 78 OK 63 97 65 100 2.0-10.3 2780/1.8=84, 3.3/1645=77, 1022/1026=71, 1068/1077=66...(11) HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 7.4-17.1 HD3 ARG 44 - HB3 ARG 78 far 0 100 0 - 9.3-18.5 HG2 MET 83 - HB3 ARG 378 far 0 97 0 - 9.6-60.2 Violated in 8 structures by 0.98 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 1 out of 5 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.2-3.5 4.0=100 H LEU 84 - HB3 ARG 78 poor 20 87 25 90 5.3-9.2 353/1077=48, 5.0/2823=40, 5.9/1645=37, 5.0/2953=22...(9) H LEU 84 - HB3 ARG 378 far 0 87 0 - 8.2-61.4 H ARG 108 - HB3 ARG 78 far 0 95 0 - 9.7-32.7 H ARG 78 - HB3 ARG 378 far 0 100 0 - 9.9-61.9 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 2 assignments used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 1.5-3.5 4.6=100 H SER 79 - HB3 ARG 378 far 0 96 0 - 8.1-61.9 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 4 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.2-4.0 4.0=100 H LEU 84 - HB2 ARG 78 far 13 87 15 - 4.4-10.1 H LEU 84 - HB2 ARG 378 far 0 87 0 - 8.6-61.2 H ARG 78 - HB2 ARG 378 far 0 100 0 - 9.4-61.8 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 1.6-3.7 4.6=100 H SER 79 - HB2 ARG 378 far 0 96 0 - 7.5-61.8 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 5 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-4.8 1026/3.0=79, 4.9=73, 4.0/2816=72, 2831/1.8=70...(15) H LEU 84 - HG2 ARG 78 far 4 87 5 - 5.3-10.2 H LEU 84 - HG2 ARG 378 far 0 87 0 - 7.3-61.6 H ARG 108 - HG2 ARG 78 far 0 95 0 - 8.5-32.1 H ARG 78 - HG2 ARG 378 far 0 100 0 - 9.1-61.3 Violated in 4 structures by 0.03 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 1.9-4.6 1035/3.0=75, 4.6/2816=63, 328/4.2=63, 2833/1.8=62...(14) H GLU 60 - HB3 GLU 53 far 0 50 0 - 6.8-11.1 H SER 79 - HG2 ARG 378 far 0 96 0 - 7.4-61.3 Violated in 1 structures by 0.01 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 1.9-4.3 4.9=83, 1026/3.0=80, 2829/1.8=80, 3.0/1209=74...(15) H LEU 84 - HG3 ARG 78 far 5 98 5 - 5.3-11.0 H LEU 84 - HG3 ARG 378 far 0 98 0 - 6.3-62.7 H ARG 78 - HG3 ARG 378 far 0 96 0 - 8.2-62.7 H ARG 108 - HG3 ARG 78 far 0 78 0 - 8.4-32.7 Violated in 0 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.93: H VAL 77 + HG3 ARG 78 OK 93 93 100 100 2.8-5.8 1019/3.0=86, 295/2831=77, 2774/2792=64, 1018/1.8=57...(10) H VAL 77 - HG3 ARG 378 far 0 93 0 - 9.3-60.9 Violated in 6 structures by 0.07 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 1.7-5.1 1035/3.0=89, 2830/1.8=87, 5.3=83, 328/4.2=77...(14) H SER 79 - HG3 ARG 378 far 0 100 0 - 7.1-62.7 Violated in 1 structures by 0.01 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 8 assignments used, quality = 0.97: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 2.3-4.9 1020=95, 1021/1.8=90, 1026/3.5=88, 2831/3.0=83...(15) H LEU 84 + HD2 ARG 78 OK 39 98 45 89 5.2-9.9 5.9/1642=50, 348/1067=45, 7.7/2836=30, 5.0/2803=21...(6) H LEU 84 - HD3 ARG 66 far 12 67 18 - 6.2-11.9 H LEU 84 - HD2 ARG 66 far 5 64 8 - 6.4-11.4 H ARG 78 - HD2 ARG 378 far 0 96 0 - 7.9-62.8 H LEU 84 - HD2 ARG 378 far 0 98 0 - 8.3-63.3 H ARG 108 - HD2 ARG 78 far 0 78 0 - 8.9-31.1 H CYS 49 - HD2 ARG 66 far 0 62 0 - 9.8-16.1 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 = 0.53: H GLN 82 + HD2 ARG 78 OK 53 99 58 93 4.3-11.0 340/2839=60, 338/1067=46, 1646/1642=35, 1060/3.5=24...(8) H GLU 85 - HD3 ARG 66 far 7 58 13 - 4.6-12.7 H GLU 85 - HD2 ARG 66 far 7 56 13 - 5.4-11.7 HE21 GLN 71 - HD3 ARG 66 far 5 68 8 - 6.1-11.5 H GLU 85 - HD2 ARG 78 far 5 90 5 - 4.3-12.3 H GLU 114 - HD3 ARG 66 far 2 39 5 - 5.7-28.5 H GLU 114 - HD2 ARG 66 far 2 37 5 - 5.5-27.5 H GLN 82 - HD3 ARG 66 far 2 68 3 - 6.9-16.8 HE21 GLN 71 - HD2 ARG 66 far 2 66 3 - 6.9-11.5 H GLU 114 - HD3 ARG 366 far 0 39 0 - 7.0-59.7 H GLU 114 - HD2 ARG 366 far 0 37 0 - 7.1-59.6 H GLN 82 - HD2 ARG 66 far 0 66 0 - 7.3-16.0 H GLU 85 - HD2 ARG 378 far 0 90 0 - 7.6-63.8 H GLN 82 - HD2 ARG 378 far 0 99 0 - 8.3-62.2 H GLU 114 - HD2 ARG 78 far 0 65 0 - 9.4-31.0 H ALA 42 - HD2 ARG 378 far 0 85 0 - 9.6-55.5 Violated in 17 structures by 1.59 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 2 out of 5 assignments used, quality = 0.97: H ARG 78 + HD3 ARG 78 OK 96 96 100 100 2.9-5.3 1021=95, 1020/1.8=92, 1026/3.5=88, 2831/3.0=84...(14) H LEU 84 + HD3 ARG 78 OK 20 98 25 83 4.6-10.8 3.6/2812=68, 2835/1.8=24, 5.9/2797=23, 2824/3.5=12 H ARG 108 - HD3 ARG 78 far 0 78 0 - 7.3-29.8 H ARG 78 - HD3 ARG 378 far 0 96 0 - 7.9-61.8 H LEU 84 - HD3 ARG 378 far 0 98 0 - 8.0-62.3 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 3 assignments used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 2.7-4.9 1030=91, 1035/3.5=87, 2830/3.0=86, 2839/1.8=82...(12) H SER 79 - HD3 ARG 378 far 2 96 3 - 6.3-61.9 H GLY 39 - HD3 ARG 78 far 0 73 0 - 10.0-26.1 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 4 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 1.9-5.5 1030/1.8=93, 1035/3.5=87, 2830/3.0=86, 2833/3.0=75...(14) H SER 79 - HD2 ARG 378 far 0 96 0 - 7.0-62.9 H GLU 60 - HD2 ARG 66 far 0 43 0 - 7.1-11.9 H GLU 60 - HD3 ARG 66 far 0 45 0 - 7.2-10.8 Violated in 1 structures by 0.00 A. Peak 2841 from c13no.peaks (4.45, 4.00, 65.81 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.4-3.0 3.0=100 HA VAL 77 - HB3 SER 79 far 2 73 3 - 4.9-9.1 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 4 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 2 100 3 - 3.9-12.3 HB3 SER 111 - HB2 SER 79 far 0 97 0 - 6.9-34.8 HB3 SER 111 - HB2 SER 379 far 0 97 0 - 9.0-59.4 Violated in 0 structures by 0.00 A. Peak 2843 from c13no.peaks (4.00, 4.45, 56.67 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.4-3.0 3.0=100 HD2 PRO 75 - HA SER 79 far 5 100 5 - 5.1-10.6 HB3 SER 111 - HA SER 79 far 0 97 0 - 8.5-36.5 Violated in 0 structures by 0.00 A. Peak 2845 from c13no.peaks (9.11, 4.00, 65.81 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HB3 SER 79 OK 96 96 100 100 2.0-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 SER 79 OK 99 99 100 100 2.9-5.0 334/332=72, 346=49, 344/1.8=48, 344/3.0=47...(10) Violated in 1 structures by 0.01 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.2-2.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HB3 LYS 80 far 5 97 5 - 2.6-11.1 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 1 out of 5 assignments used, quality = 0.92: QD1 LEU 84 + HB3 LYS 80 OK 92 100 93 100 2.0-6.6 2860/1.8=84, 2853/3.3=67, 2861/3.0=61, 1046/1048=59...(13) ?HB3 LEU 73 - HB3 LYS 80 far 14 95 15 - 2.6-11.1 QD1 LEU 87 - HB3 LYS 80 far 7 100 8 - 5.9-9.9 QD2 LEU 89 - HB3 LYS 80 far 2 100 3 - 5.9-15.1 QD1 LEU 65 - HB3 LYS 80 far 0 96 0 - 8.0-15.4 Violated in 3 structures by 0.20 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 66 - HB3 LYS 80 lone 2 90 25 7 3.7-13.9 2427/2849=7 HB3 PRO 109 - HB3 LYS 80 far 0 98 0 - 6.8-29.8 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 10 assignments used, quality = 0.92: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.2-3.6 3.3=100 QE MET 83 + HB3 LYS 80 OK 49 98 55 92 1.7-6.2 1639/3.0=64, 1649/1048=31, 1650/4.0=27, 1636/2849=26...(10) QB LEU 84 + HB3 LYS 80 OK 34 98 40 86 3.8-8.6 2.3/2849=39, ~2860=31, ~2853=21, ~2861=20...(12) HG2 ARG 70 - HB3 LYS 80 poor 5 83 25 23 3.8-12.9 2574/2849=19, ~2878=3, 284/3.0=1, ~2568=1 ?HB3 LEU 73 - HB3 LYS 80 far 1 27 5 - 2.6-11.1 HB2 ARG 108 - HB3 LYS 80 far 0 100 0 - 5.9-32.8 HG3 PRO 109 - HB3 LYS 80 far 0 90 0 - 6.5-30.9 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 7.0-11.2 HB2 LEU 62 - HB3 LYS 80 far 0 96 0 - 7.9-21.0 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 8.4-13.1 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - QD LYS 80 far 2 97 3 - 4.6-10.6 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.95: QD1 LEU 84 + QD LYS 80 OK 95 100 98 98 3.0-5.9 2860/289=60, 2849/3.3=56, 1046/2896=43, 2861/741=42...(11) ?HB3 LEU 73 - QD LYS 80 far 7 95 8 - 4.6-10.6 QD2 LEU 89 - QD LYS 80 far 2 100 3 - 4.6-12.2 QD1 LEU 87 - QD LYS 80 far 0 100 0 - 6.3-9.6 QD1 LEU 65 - QD LYS 80 far 0 96 0 - 7.1-14.0 Violated in 8 structures by 0.21 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 2 out of 10 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 27 96 43 67 3.4-10.5 ~2853=28, ~2860=24, ~2849=23, 284/730=14 HG2 ARG 70 - HG3 LYS 80 far 17 100 18 - 2.3-14.8 HB2 ARG 108 - HG3 LYS 80 far 2 83 3 - 4.5-32.1 HB2 LEU 62 - HG3 LYS 80 far 0 98 0 - 6.7-23.1 HG LEU 89 - HG3 LYS 80 far 0 96 0 - 7.1-16.4 HG3 PRO 109 - HG3 LYS 80 far 0 100 0 - 7.8-30.2 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 7.8-12.5 HB2 LEU 86 - HG3 LYS 80 far 0 81 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.1-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.2-4.0 3.9=100 HD2 ARG 66 - HG2 LYS 80 poor 19 97 20 - 4.2-18.8 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 7.4-12.7 HB3 PHE 92 - HG2 LYS 80 far 0 65 0 - 9.9-20.0 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.6-4.5 4.8=100 HD2 ARG 66 - HB3 LYS 80 lone 1 97 35 2 4.1-16.6 3.3/2850=1 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 7.0-11.7 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.7-4.5 4.8=100 Violated in 0 structures by 0.00 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 ?HB3 LEU 73 - HB2 LYS 80 far 2 97 3 - 3.7-10.6 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.92: QD1 LEU 84 + HB2 LYS 80 OK 92 100 93 100 3.5-6.4 2849/1.8=75, 3007/2692=70, 2853/289=64, 2861/3.0=58...(13) ?HB3 LEU 73 - HB2 LYS 80 far 5 95 5 - 3.7-10.6 QD2 LEU 89 - HB2 LYS 80 far 0 100 0 - 6.7-14.2 QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 6.9-10.6 QD1 LEU 65 - HB2 LYS 80 far 0 96 0 - 9.2-16.5 Violated in 5 structures by 0.35 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.95: QD1 LEU 84 + HA LYS 80 OK 95 100 95 100 1.6-6.2 1636/1639=62, 2860/3.0=58, 2849/3.0=55, 1046/3.6=53...(17) ?HB3 LEU 73 - HA LYS 80 poor 20 95 35 59 4.3-9.6 1636/1639=30, 1074/2903=15, 2962/2990=12, 1080/2904=11...(6) QD1 LEU 87 - HA LYS 80 far 5 100 5 - 5.2-8.9 QD2 LEU 89 - HA LYS 80 far 2 100 3 - 5.1-13.9 QD1 LEU 65 - HA LYS 80 far 0 96 0 - 8.4-15.0 Violated in 1 structures by 0.20 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 1 out of 9 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 ARG 70 - HE3 LYS 80 far 7 100 8 - 4.3-14.5 HB2 ARG 108 - HE3 LYS 80 far 0 83 0 - 5.9-34.3 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 6.0-10.7 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 6.8-11.9 HB2 LEU 62 - HE3 LYS 80 far 0 98 0 - 8.6-23.4 HG LEU 89 - HE3 LYS 80 far 0 96 0 - 9.0-17.8 HG3 PRO 109 - HE3 LYS 80 far 0 100 0 - 9.3-32.4 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-3.6 3.9=98, 2870/1.8=76, 3.0/2864=51, 3.0/2872=50...(11) Violated in 0 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-4.3 289/2.5=88, 2868/1.8=78, 1.8/2872=76, 4.8=70...(17) QB ARG 66 - HE3 LYS 80 far 2 90 3 - 5.5-16.1 HB3 PRO 109 - HE3 LYS 80 far 0 98 0 - 9.8-32.4 Violated in 1 structures by 0.00 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.0-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 5.8-20.0 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 6.8-12.0 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-4.3 289/2.5=87, 1.8/2871=77, 2864/1.8=76, 3.0/2870=69...(19) QB ARG 66 - HE2 LYS 80 far 2 90 3 - 5.3-14.8 Violated in 1 structures by 0.01 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 10 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.1-2.5 2.5=100 QE MET 83 - HE2 LYS 80 poor 17 76 23 - 2.0-6.9 HG2 ARG 70 - HE2 LYS 80 far 2 99 3 - 4.5-13.9 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 5.7-9.6 HB2 ARG 108 - HE2 LYS 80 far 0 95 0 - 6.4-34.8 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 6.4-10.9 HG LEU 89 - HE2 LYS 80 far 0 85 0 - 8.4-17.1 HB2 LEU 86 - HE2 LYS 80 far 0 93 0 - 8.6-14.7 HB2 LEU 62 - HE2 LYS 80 far 0 100 0 - 9.2-21.7 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 2 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.2-4.0 3.9=95, 2863/1.8=73, 3.0/2868=51, 3.0/2871=51...(13) Violated in 9 structures by 0.05 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 3.6-4.5 1.8/2868=77, 2872/1.8=73, 3.0/2870=69, 4.8=68...(18) HG3 ARG 70 - HE2 LYS 80 far 7 98 8 - 4.7-13.1 QG ARG 108 - HE2 LYS 80 far 5 98 5 - 4.1-29.5 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 6.4-9.8 Violated in 2 structures by 0.01 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 2.7-4.5 1.8/2864=79, 2871/1.8=78, 4.8=73, 3.0/2863=71...(16) HG3 ARG 70 - HE3 LYS 80 far 17 100 18 - 3.5-14.1 QG ARG 108 - HE3 LYS 80 far 7 100 8 - 4.3-29.1 QB ALA 63 - HE3 LYS 80 far 0 76 0 - 6.6-19.8 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 7.5-10.2 Violated in 2 structures by 0.01 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 1 out of 6 assignments used, quality = 0.59: QB PRO 75 + HE3 LYS 80 OK 59 100 63 95 1.9-13.0 2696/2864=76, 2879/2.5=57, 2874/1.8=50 QB GLN 59 - HE3 LYS 80 far 0 81 0 - 8.5-24.5 QB GLU 114 - HE3 LYS 80 far 0 71 0 - 8.6-30.0 QB GLN 105 - HE3 LYS 80 far 0 99 0 - 8.8-26.7 HB2 PRO 112 - HE3 LYS 80 far 0 98 0 - 9.0-35.4 HG2 PRO 109 - HE3 LYS 80 far 0 89 0 - 9.9-32.1 Violated in 12 structures by 1.48 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.02 A): 1 out of 7 assignments used, quality = 0.50: QB PRO 75 + HE2 LYS 80 OK 50 81 63 98 1.8-13.2 2879/2.5=91, 2696/2868=62, 2873/1.8=51 QB GLU 85 - HE2 LYS 80 far 5 95 5 - 5.7-10.5 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 7.3-17.5 HB2 PRO 112 - HE2 LYS 80 far 0 96 0 - 8.3-36.2 QB GLU 114 - HE2 LYS 80 far 0 100 0 - 8.3-30.4 QB GLN 59 - HE2 LYS 80 far 0 100 0 - 8.9-23.2 QB GLN 105 - HE2 LYS 80 far 0 92 0 - 9.6-26.6 Violated in 10 structures by 1.09 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.6-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.61 A): 2 out of 4 assignments used, quality = 0.92: HA SER 79 + HE3 LYS 80 OK 77 100 80 96 3.8-6.4 3.6/1037=55, 2877/1.8=40, 5.4/731=38, 6.5/2864=31...(9) HB2 SER 79 + HE3 LYS 80 OK 65 100 70 93 3.0-6.3 4.5/1037=46, 2877/1.8=41, 6.5/731=29, 7.1/2864=25...(8) HA VAL 77 - HE3 LYS 80 far 2 92 3 - 6.1-14.0 HA PRO 109 - HE3 LYS 80 far 0 78 0 - 8.7-33.2 Violated in 16 structures by 0.16 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 4 assignments used, quality = 0.98: HB2 SER 79 + HE2 LYS 80 OK 87 100 93 94 1.9-5.9 4.5/1039=45, 2876/1.8=33, 6.5/285=27, 7.1/2868=23...(10) HA SER 79 + HE2 LYS 80 OK 85 100 88 97 3.1-6.1 3.6/1039=55, 2876/1.8=40, 5.4/285=36, 6.5/2868=29...(10) HA VAL 77 - HE2 LYS 80 far 6 78 8 - 5.0-13.6 HA PRO 109 - HE2 LYS 80 far 0 92 0 - 9.7-33.6 Violated in 1 structures by 0.01 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 9 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.2-3.6 3.3=100 HG3 ARG 70 - QD LYS 80 poor 6 100 25 24 2.4-13.5 2572/2853=21, 3.0/2568=3 QG ARG 108 - QD LYS 80 far 5 100 5 - 1.9-24.4 ?HB3 LEU 73 - QD LYS 80 far 1 59 3 - 4.6-10.6 QB ALA 63 - QD LYS 80 far 0 76 0 - 5.6-16.8 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 6.3-10.2 QB ALA 117 - QD LYS 80 far 0 100 0 - 8.3-19.3 QB ALA 117 - QD LYS 380 far 0 100 0 - 8.7-11.7 HB3 LEU 68 - QD LYS 80 far 0 97 0 - 9.8-17.1 Violated in 12 structures by 0.04 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 12 assignments used, quality = 0.42: QB PRO 75 + QD LYS 80 OK 42 81 58 90 1.8-11.7 2696/289=57, 2874/2.5=43, ~2692=32, 2873/2.5=27 QB GLU 85 - QD LYS 80 far 12 95 13 - 4.7-9.2 QB GLU 67 - QD LYS 80 far 2 96 3 - 4.4-17.2 HB2 PRO 112 - QD LYS 80 far 0 96 0 - 6.1-30.6 QB GLN 59 - QD LYS 80 far 0 100 0 - 6.5-20.7 QB GLU 114 - QD LYS 80 far 0 100 0 - 7.1-25.6 HB2 PRO 112 - QD LYS 380 far 0 96 0 - 7.8-42.4 HG2 PRO 109 - QD LYS 80 far 0 100 0 - 7.8-27.2 QB GLU 114 - QD LYS 380 far 0 100 0 - 7.9-20.3 QB GLN 105 - QD LYS 80 far 0 92 0 - 7.9-24.2 QG GLU 90 - QD LYS 80 far 0 57 0 - 8.4-15.9 HG3 PRO 40 - QD LYS 80 far 0 100 0 - 9.0-17.1 Violated in 10 structures by 1.37 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 3 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 12 100 13 - 3.6-16.4 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 6.4-11.0 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 4 assignments used, quality = 0.00: QB GLN 107 + HG3 LYS 80 far 2 93 3 - 5.5-29.2 HB VAL 88 + HG3 LYS 80 far 0 97 0 - 6.6-15.7 HG3 GLU 76 + HG3 LYS 80 far 0 60 0 - 7.2-14.4 HB2 LEU 87 + HG3 LYS 80 far 0 93 0 - 8.9-14.6 Violated in 20 structures by 3.53 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 43 - HG3 LYS 80 far 0 90 0 - 8.6-17.8 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 7.7-12.4 HB3 LEU 68 - HG3 LYS 80 far 0 89 0 - 9.6-20.6 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HG2 LYS 80 far 2 97 3 - 4.6-12.0 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 LYS 80 far 2 63 3 - 3.7-10.6 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 6.2-10.5 Violated in 0 structures by 0.00 A. Peak 2887 from c13no.peaks (1.62, 1.50, 33.50 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HB3 LYS 80 far 2 45 5 - 2.6-11.1 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 9.8-16.6 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.3-3.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 1.9-4.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 3 assignments used, quality = 0.00: H GLU 67 + HG3 LYS 80 far 2 96 3 - 5.5-20.1 QE PHE 47 + HG3 LYS 80 far 0 99 0 - 8.6-16.2 HH2 TRP 72 + HG3 LYS 80 far 0 78 0 - 8.9-15.9 Violated in 20 structures by 4.62 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 68 + HG3 LYS 80 far 0 89 0 - 6.6-20.2 H LEU 89 + HG3 LYS 80 far 0 96 0 - 8.2-15.4 H ALA 116 + HG3 LYS 80 far 0 97 0 - 9.6-29.1 Violated in 20 structures by 4.32 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.9-4.2 1039=96, 1037/1.8=89, 2.9/285=81, 4.0/2868=75...(17) Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 2.0-5.3 2896/2.5=81, 1044=81, 1049/4.8=80, 1048/2871=79...(13) H ARG 66 - HE2 LYS 80 far 0 60 0 - 8.8-17.7 Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.2-4.2 1037=99, 1039/1.8=96, 2.9/731=81, 4.0/2864=76...(15) Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 1.7-5.1 1049/3.3=90, 1048/3.3=81, 1047/2.5=81, 3.6/741=68...(17) Violated in 6 structures by 0.02 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 1.7-4.5 5.1=100 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.6-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-2.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.0-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.95: H MET 83 + HA LYS 80 OK 95 97 98 100 3.0-5.4 1648/1639=82, 350/3.6=64, 353/2904=46, 2918/5.4=40...(14) Violated in 1 structures by 0.02 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.96: H LEU 84 + HA LYS 80 OK 94 99 95 100 2.8-7.1 353/2903=68, 3025/2861=64, 337/3.6=58, 5.9/1639=54...(14) H ARG 78 + HA LYS 80 OK 22 65 63 54 5.5-7.8 1647/1639=32, 301/6.5=17, 1026/8.9=13, 2985/2990=7 H GLY 106 - HA LYS 80 far 0 95 0 - 9.6-30.4 Violated in 1 structures by 0.07 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 2 out of 3 assignments used, quality = 0.98: H GLN 82 + HA LYS 80 OK 97 99 98 100 3.2-5.2 335/3.6=83, 338/2903=62, 1060/3.0=56, 1062/6.1=46...(22) H GLU 85 + HA LYS 80 OK 51 90 58 99 3.5-8.0 356/2903=46, 355/2904=44, 5.1/2861=42, 1086/6.1=42...(14) H GLU 114 - HA LYS 80 far 0 65 0 - 8.2-30.8 Violated in 1 structures by 0.01 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.63 A): 1 out of 7 assignments used, quality = 0.95: HA GLU 81 + HG2 GLU 81 OK 95 96 100 100 2.4-3.9 2907/1.8=78, 4.0=74, 3.0/2912=47, 3.0/298=36...(16) HA GLU 81 - HG2 GLU 85 poor 12 58 60 34 1.9-7.3 2916/1085=15, 294=10, 2917/8.0=9, 3.6/2911=5 HA3 GLY 110 - HG2 GLU 81 far 2 68 3 - 4.6-32.9 HA3 GLY 110 - HG2 GLU 85 far 0 37 0 - 5.3-29.0 HA3 GLY 110 - HG2 GLU 385 far 0 37 0 - 6.4-61.6 HA3 GLY 110 - HG2 GLU 381 far 0 68 0 - 8.3-60.7 HA ARG 48 - HG2 GLU 385 far 0 60 0 - 9.8-62.1 Violated in 9 structures by 0.07 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 2.4-3.7 1375=96, 2906/1.8=59, 3.0/1051=42, 3.6/1058=33...(16) HA3 GLY 110 - HG3 GLU 81 far 3 68 5 - 4.2-33.0 HA3 GLY 110 - HG3 GLU 381 far 0 68 0 - 7.8-60.6 Violated in 3 structures by 0.02 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 3 out of 9 assignments used, quality = 0.87: H GLN 82 + HG2 GLU 81 OK 66 100 68 98 2.3-5.3 1062/3.0=56, 1058/1.8=54, 3.6/2906=41, 335/2912=40...(12) H GLU 85 + HG2 GLU 85 OK 48 49 100 97 1.9-4.2 1085=64, 3037/1.8=50, 3.0/326=40, ~1389=33...(14) H GLU 85 + HG2 GLU 81 OK 26 85 33 94 3.0-7.8 1083/1.8=69, 1086/3.0=49, 1085=21, 2916/4.0=16...(10) H GLN 82 - HG2 GLU 85 poor 18 65 55 50 3.8-6.7 3042/2.5=28, 3037/1.8=14, ~362=11, 3.6/2906=5 H GLU 114 - HG2 GLU 81 far 7 73 10 - 3.4-29.6 H GLU 114 - HG2 GLU 381 far 0 73 0 - 5.4-57.7 H GLU 114 - HG2 GLU 85 far 0 41 0 - 6.8-25.8 H GLU 114 - HG2 GLU 385 far 0 41 0 - 7.7-58.9 H GLN 82 - HG2 GLU 385 far 0 65 0 - 9.6-61.5 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 2 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.8-4.7 1051/1.8=88, 2921/3.0=67, 2920/3.0=67, 3.0/2906=63...(18) H GLU 81 - HG2 GLU 85 far 8 65 13 - 4.4-8.2 Violated in 6 structures by 0.10 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.6-4.5 1051=83, 2912/1.8=81, 3.0/1375=78, 2921/3.0=71...(18) Violated in 4 structures by 0.02 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 1.6-4.5 1058=82, 1062/3.0=73, 3.6/1375=65, 335/2913=53...(11) H GLU 85 + HG3 GLU 81 OK 50 85 60 97 2.9-6.7 1086/3.0=64, 1083=56, 5.1/3028=37, 2916/1375=25...(11) H GLU 114 - HG3 GLU 81 far 7 73 10 - 4.6-30.8 H GLU 114 - HG3 GLU 381 far 0 73 0 - 6.5-57.7 Violated in 6 structures by 0.06 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.99: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.2-3.6 3.6=100 H GLU 85 + HA GLU 81 OK 81 97 85 98 1.9-6.2 1086/3.0=72, 1083/4.0=58, 355/2917=53, 385/5.4=35...(9) 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 3 assignments used, quality = 0.85: H LEU 84 + HA GLU 81 OK 85 100 98 87 2.7-5.6 337/3.0=45, 353/2918=42, 355/2916=25, 2904/5.4=22...(7) H ARG 78 - HA GLU 81 far 6 83 8 - 5.4-10.4 H GLY 106 - HA GLU 81 far 0 83 0 - 9.3-26.6 Violated in 10 structures by 0.25 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + HA GLU 81 OK 90 90 100 100 3.2-4.8 338/3.6=82, 353/2917=77, 336/3.0=75, 2903/5.4=46...(9) Violated in 0 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 3 out of 15 assignments used, quality = 0.99: H GLN 82 + HB3 GLU 81 OK 98 100 100 98 1.9-3.7 1062=60, 335/2920=53, 1058/3.0=48, 2922/1.8=47...(11) H GLU 85 + HB3 GLU 81 OK 30 85 38 95 4.2-6.4 1086/1.8=74, 1083/3.0=59, 2916/3.0=24, 385/6.6=17...(8) H GLU 114 + HB3 GLU 113 OK 28 28 100 98 2.9-4.0 4.6=59, 3817/3.0=47, 3819/3.0=46, 3828/1.8=44...(12) H GLU 114 - HB3 GLU 81 far 0 73 0 - 5.5-30.1 H GLN 82 - HB3 GLU 113 far 0 47 0 - 7.3-30.0 H GLN 82 - HB2 ARG 74 far 0 85 0 - 7.6-13.0 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.8-9.8 H GLU 114 - HB3 GLU 381 far 0 73 0 - 7.9-57.9 H GLU 85 - HB3 GLU 113 far 0 34 0 - 8.1-25.3 H GLU 85 - HB2 ARG 74 far 0 67 0 - 8.1-12.8 H GLU 85 - HB3 GLU 413 far 0 34 0 - 8.4-60.0 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 8.8-12.3 H ALA 42 - HB2 ARG 74 far 0 61 0 - 8.9-16.5 H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.0-15.1 H GLN 82 - HB3 GLU 413 far 0 47 0 - 9.3-59.7 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 4 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.1-3.6 4.0=85, 2921/1.8=75, 1051/3.0=60, 2912/3.0=51...(19) H GLU 81 - HB3 GLU 113 far 0 47 0 - 6.0-31.0 H GLU 81 - HB2 ARG 74 far 0 85 0 - 6.3-14.6 H GLU 81 - HB3 GLU 413 far 0 47 0 - 8.0-57.6 Violated in 0 structures by 0.00 A. Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-3.6 4.0=84, 2920/1.8=74, 1051/3.0=59, 2912/3.0=51...(19) H GLU 81 - HB2 GLU 113 far 5 66 8 - 4.8-32.4 H GLU 81 - HB2 GLU 413 far 0 66 0 - 7.5-58.6 Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 3 out of 10 assignments used, quality = 0.99: H GLN 82 + HB2 GLU 81 OK 98 100 100 98 2.3-4.4 1062/1.8=77, 4.6=48, 335/2921=47, 1058/3.0=43...(11) H GLU 114 + HB2 GLU 113 OK 40 42 100 96 2.0-4.2 4.6=48, 3826/1.8=43, 3817/3.0=41, 3819/3.0=40...(11) H GLU 85 + HB2 GLU 81 OK 29 85 35 96 3.1-7.2 1086=82, 1083/3.0=53, 2916/3.0=21, 385/6.6=14...(9) H GLU 114 - HB2 GLU 81 far 2 73 3 - 4.1-28.7 H GLN 82 - HB2 GLU 113 far 0 66 0 - 5.9-31.4 H GLU 114 - HB2 GLU 381 far 0 73 0 - 6.3-56.5 H GLU 85 - HB2 GLU 113 far 0 50 0 - 6.7-26.7 H GLU 85 - HB2 GLU 413 far 0 50 0 - 7.4-60.9 H LEU 118 - HB2 GLU 113 far 0 49 0 - 7.8-10.0 H GLN 82 - HB2 GLU 413 far 0 66 0 - 8.8-60.7 Violated in 2 structures by 0.00 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HA SER 111 + QB GLN 82 far 2 90 3 - 6.7-30.3 HA SER 111 + QB GLN 382 far 0 90 0 - 8.1-42.8 Violated in 20 structures by 4.27 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.58: HA TRP 72 + HA GLN 71 OK 58 58 100 100 4.4-4.6 5.3=100 Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 1.9-3.6 272=83, 2624/1.8=71, 275/2.5=65, 3.0/1348=43...(13) H ARG 74 - HG3 GLN 71 far 0 75 0 - 5.7-9.5 H ARG 74 - QG GLN 82 far 0 76 0 - 8.0-11.4 Violated in 4 structures by 0.04 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 3 out of 10 assignments used, quality = 1.00: H GLU 85 + HA GLN 82 OK 93 99 95 99 3.0-4.9 385=94, 356/3.6=36, 360/381=36, 355/7.0=15...(13) H GLN 82 + HA GLN 82 OK 92 92 100 100 2.7-2.9 2.9=100 HE21 GLN 71 + HA GLN 71 OK 31 59 60 88 3.5-5.5 3.5/1355=35, 5.6=29, 3.5/305=21, ~271=19...(8) H GLU 85 - HA LEU 89 far 0 79 0 - 5.3-8.0 H ALA 43 - HA GLN 71 far 0 58 0 - 6.3-12.0 H ALA 42 - HA GLN 371 far 0 54 0 - 8.0-67.9 H ALA 42 - HA GLN 71 far 0 54 0 - 8.1-14.0 H ALA 43 - HA GLN 371 far 0 58 0 - 8.4-67.8 H GLU 85 - HA GLN 71 far 0 56 0 - 9.4-13.8 H GLN 82 - HA LEU 89 far 0 71 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.71 A): 2 out of 9 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.3-3.4 3.5=100 H GLN 82 + QG GLN 82 OK 72 76 100 95 1.9-3.5 4.3=62, 2.9/305=42, 322/2934=36, 338/4.5=29...(14) H GLU 85 - QG GLN 82 far 5 100 5 - 4.8-6.8 H ALA 43 - HG3 GLN 71 far 2 93 3 - 4.4-12.7 H ALA 42 - HG3 GLN 71 far 0 100 0 - 6.7-14.9 H ALA 42 - HG3 GLN 371 far 0 100 0 - 9.2-68.1 H GLU 85 - QG GLN 382 far 0 100 0 - 9.7-44.1 H GLN 82 - QG GLN 382 far 0 76 0 - 9.8-44.3 H ALA 43 - HG3 GLN 371 far 0 93 0 - 9.8-68.7 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 2 assignments used, quality = 0.00: H SER 111 + QG GLN 82 far 0 68 0 - 6.3-29.0 H SER 111 + QG GLN 382 far 0 68 0 - 9.5-43.6 Violated in 20 structures by 7.41 A. Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.46: H SER 79 + HA GLN 82 OK 46 100 53 88 3.6-8.1 1031/3.3=52, 322/2.9=52, 320/3.6=39, ~342=11...(6) H SER 79 - HA GLN 382 far 0 100 0 - 8.6-62.4 Violated in 20 structures by 1.90 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.90: H SER 79 + QG GLN 82 OK 90 100 93 97 1.7-7.2 2933/3.3=67, 1031=63, 340/1056=50, 320/4.5=43...(7) H SER 79 - QG GLN 382 far 0 100 0 - 7.5-43.0 Violated in 5 structures by 0.31 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.82: H PHE 92 + HA LEU 89 OK 82 82 100 100 2.9-4.5 1167/3.7=76, 4.0/1386=69, 406/3.6=61, 1164/5.3=45...(17) Violated in 0 structures by 0.00 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QE MET 83 OK 100 100 100 100 1.5-4.5 2.1/1635=68, 3067/1636=47, 2.1/1912=46, 2973/1640=46...(28) QD2 LEU 73 - QE MET 383 far 0 100 0 - 6.2-09.2 Violated in 5 structures by 0.13 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 73 + QB LEU 84 OK 87 95 93 100 2.3-5.7 3067/2.3=78, ~2997=51, 1101/3009=46, 2.1/2939=43...(33) QD2 LEU 73 - QB LEU 384 far 2 95 3 - 5.4-15.6 Violated in 19 structures by 0.91 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 73 + QB LEU 84 OK 97 99 98 100 2.0-4.6 2997/2.3=86, 2.1/2938=80, 2993/2.5=77, 1923/2.5=65...(33) QD2 LEU 62 + QB LEU 84 OK 33 96 68 51 4.5-6.3 2262/2998=25, 1124/3015=15, 780=11, 3141/3138=11 ?HB3 LEU 73 - QB LEU 84 poor 16 39 53 77 3.4-7.0 1777/2938=19, 2940/2.5=19, 1081/3013=18, 2972/5.4=12...(12) HB3 ARG 44 - QB LEU 84 far 0 81 0 - 6.8-11.8 QD1 LEU 73 - QB LEU 384 far 0 99 0 - 7.7-16.6 HB3 ARG 44 - QB LEU 384 far 0 81 0 - 8.6-41.1 Violated in 3 structures by 0.07 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 84 OK 99 99 100 100 1.5-3.5 1923=75, 3115/3123=72, 2997/4.0=66, 2993/3.7=63...(29) ?HB3 LEU 73 + HA LEU 84 OK 26 39 93 74 4.0-5.9 1081/3.0=19, 1777/2941=16, 2972/5.4=13, 2963/6.1=12...(11) HB3 ARG 44 - HA LEU 84 far 0 81 0 - 6.2-10.6 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 6.3-8.0 QD1 LEU 73 - HA LEU 384 far 0 99 0 - 6.8-32.7 HB3 ARG 44 - HA LEU 384 far 0 81 0 - 7.8-59.8 Violated in 1 structures by 0.03 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HA LEU 84 OK 99 99 100 100 1.5-4.5 2938/2.5=92, 3133/3123=88, 3067/4.0=85, 3134/3124=84...(27) QD2 LEU 73 - HA LEU 384 far 5 99 5 - 4.2-31.5 Violated in 0 structures by 0.00 A. Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 81 - HG2 MET 83 far 5 100 5 - 4.3-9.5 HG3 GLU 113 - HG2 MET 83 far 0 100 0 - 6.1-29.8 HB2 MET 83 - HG2 MET 383 far 0 100 0 - 9.0-60.2 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 6 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HG2 MET 83 far 0 65 0 - 5.8-8.2 QB GLU 67 - HG2 MET 83 far 0 63 0 - 8.1-14.1 QB GLN 71 - HG2 MET 83 far 0 98 0 - 8.4-11.6 QG GLU 90 - HG2 MET 83 far 0 97 0 - 9.0-13.6 HB2 LEU 68 - HG2 MET 83 far 0 95 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 6 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HG2 MET 83 lone 3 40 95 7 2.1-5.3 2952/1.8=3, 2965/3.0=2, 700/311=1 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 6.0-11.3 HB3 MET 83 - HG2 MET 383 far 0 100 0 - 9.5-59.5 QB GLN 91 - HG2 MET 83 far 0 76 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 2 out of 7 assignments used, quality = 0.62: HB3 ARG 78 + HG2 MET 83 OK 46 85 55 98 2.0-10.3 1645/3.3=52, 1.8/2780=51, 1077/1068=48, 4.0/1022=43...(10) ?HB3 LEU 73 + HG2 MET 83 OK 29 56 98 53 2.1-5.3 2953/1.8=32, 1645/3.3=18, 1077/1068=15 HG3 ARG 70 - HG2 MET 83 poor 7 85 30 29 3.8-10.9 2572/3002=20, 2953/1.8=7, 2572/2948=4 QG ARG 108 - HG2 MET 83 far 0 85 0 - 7.1-28.9 HB3 ARG 78 - HG2 MET 383 far 0 85 0 - 9.6-60.2 QB ALA 63 - HG2 MET 83 far 0 100 0 - 9.6-15.3 Violated in 10 structures by 0.11 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 2 out of 17 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 46 93 50 99 3.2-6.8 2.3/3002=40, 3013/5.0=32, 3014/1068=31, 5.4/311=27...(26) HG2 ARG 78 - HG2 MET 83 far 17 100 18 - 2.2-11.7 HB2 LEU 86 - HG2 MET 83 far 15 100 15 - 2.7-8.9 QD LYS 80 - HG2 MET 83 far 11 63 18 - 3.6-9.8 HG2 ARG 70 - HG2 MET 83 far 7 71 10 - 4.4-10.4 HB3 ARG 74 - HG2 MET 83 far 3 63 5 - 4.3-9.5 HB2 LEU 86 - HG2 MET 383 far 0 100 0 - 6.4-63.4 HB3 GLU 41 - HG2 MET 383 far 0 68 0 - 6.8-58.9 HB3 GLU 41 - HG2 MET 83 far 0 68 0 - 8.3-19.1 HG2 ARG 78 - HG2 MET 383 far 0 100 0 - 8.8-61.3 QB ARG 48 - HG2 MET 383 far 0 95 0 - 9.6-47.6 QE MET 83 - HG2 MET 383 far 0 100 0 - 9.7-33.6 HB2 LEU 45 - HG2 MET 383 far 0 93 0 - 9.8-62.4 HB2 ARG 108 - HG2 MET 83 far 0 99 0 - 10.0-32.2 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 8 assignments used, quality = 1.00: QD1 LEU 84 + HG2 MET 83 OK 100 100 100 100 1.6-5.1 3004/3.0=66, 1636/3.3=66, 3002=64, 3025/5.0=61...(19) ?HB3 LEU 73 + HG2 MET 83 OK 86 95 100 90 2.1-5.3 2954/1.8=32, 1636/3.3=31, 2962/3.0=30, 2968/3.0=27...(10) QD1 LEU 87 + HG2 MET 83 OK 78 100 80 98 2.1-8.4 3133/2949=53, 3097/5.0=48, 3123/6.9=34, 2954/1.8=24...(14) QD2 LEU 89 - HG2 MET 83 far 0 100 0 - 7.0-12.4 QD1 LEU 65 - HG2 MET 83 far 0 97 0 - 7.7-12.7 QD1 LEU 87 - HG2 MET 383 far 0 100 0 - 7.9-32.8 QD2 LEU 45 - HG2 MET 383 far 0 95 0 - 8.8-38.0 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 = 1.00: QD2 LEU 73 + HG2 MET 83 OK 100 100 100 100 2.2-4.5 2956/1.8=91, 2937/3.3=87, 2973/311=77, 2964/3.0=76...(33) QD2 LEU 73 - HG2 MET 383 far 5 100 5 - 5.9-32.7 Violated in 0 structures by 0.00 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 4 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 12 100 13 - 1.9-8.9 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 6.7-14.1 HD3 ARG 44 - HG3 MET 383 far 0 96 0 - 8.6-59.5 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 14 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 38 81 48 99 3.0-6.9 3.3/2980=29, 5.4/2971=27, ~3002=26, 3014/2981=24...(28) HG2 ARG 78 - HG3 MET 83 far 17 99 18 - 2.0-12.5 HG LEU 86 - HG3 MET 83 poor 12 60 20 - 3.8-8.0 HB3 ARG 74 - HG3 MET 83 far 8 81 10 - 4.2-8.6 HB2 LEU 86 - HG3 MET 83 far 7 96 8 - 4.2-9.1 HG LEU 86 - HG3 MET 383 far 2 60 3 - 4.9-60.9 HB2 LEU 86 - HG3 MET 383 far 0 96 0 - 5.4-62.3 HB3 GLU 41 - HG3 MET 83 far 0 85 0 - 7.2-18.8 HB3 GLU 41 - HG3 MET 383 far 0 85 0 - 7.6-60.4 HB2 ARG 108 - HG3 MET 83 far 0 95 0 - 9.0-32.3 QB ARG 48 - HG3 MET 383 far 0 99 0 - 9.3-49.0 HG2 ARG 78 - HG3 MET 383 far 0 99 0 - 9.9-60.0 QE MET 83 - HG3 MET 383 far 0 100 0 - 9.9-32.5 Violated in 0 structures by 0.00 A. Peak 2952 from c13no.peaks (1.66, 2.15, 31.51 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HG3 MET 83 lone 3 40 100 7 1.8-4.4 2945/1.8=3, 2965/3.0=2, 700/2971=1 HB3 LEU 87 - HG3 MET 83 far 2 63 3 - 5.3-11.0 QB GLN 91 - HG3 MET 83 far 0 76 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.52 A): 2 out of 5 assignments used, quality = 0.64: HB3 ARG 78 + HG3 MET 83 OK 47 85 58 97 3.0-11.4 1645/3.3=56, 2823/1.8=50, ~2780=48, 1077/2981=43...(10) ?HB3 LEU 73 + HG3 MET 83 OK 31 56 100 55 1.8-4.4 2946/1.8=35, 1645/3.3=19, 1077/2981=14 HG3 ARG 70 - HG3 MET 83 poor 9 85 43 25 3.0-10.4 2572/7.5=13, 2946/1.8=8, 2572/2954=4, 2603/751=2 QG ARG 108 - HG3 MET 83 far 2 85 3 - 5.9-29.1 Violated in 0 structures by 0.00 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 84 + HG3 MET 83 OK 100 100 100 100 1.5-5.0 1636/3.3=65, 3004/3.0=65, 3002/1.8=61, 3067/2956=61...(20) ?HB3 LEU 73 + HG3 MET 83 OK 88 95 100 92 1.8-4.4 2948/1.8=31, 1636/3.3=31, 2962/3.0=29, 2968/3.0=27...(12) QD1 LEU 87 + HG3 MET 83 OK 79 100 80 99 2.6-7.4 3133/2956=57, 3097/5.0=45, 3115/2955=36, 3123/6.9=32...(15) QD1 LEU 87 - HG3 MET 383 far 0 100 0 - 6.9-33.9 QD1 LEU 65 - HG3 MET 83 far 0 97 0 - 7.9-12.6 QD2 LEU 89 - HG3 MET 83 far 0 100 0 - 8.4-12.5 QD2 LEU 45 - HG3 MET 383 far 0 95 0 - 9.4-39.4 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 7 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.5-4.1 2.1/2956=89, 1635/3.3=78, 1924/2971=74, ~2949=62...(36) ?HB3 LEU 73 + HG3 MET 83 OK 34 39 100 86 1.8-4.4 2969/3.0=22, 2963/3.0=22, 1777/2956=21, 2972/2971=19...(13) QD1 LEU 73 - HG3 MET 383 far 0 100 0 - 7.5-33.0 HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 7.7-13.4 HB3 ARG 44 - HG3 MET 383 far 0 93 0 - 8.6-60.9 QD2 LEU 62 - HG3 MET 83 far 0 100 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.5-3.8 2937/3.3=77, 3068/3056=73, 2973/2971=69, 2949/1.8=66...(33) QD2 LEU 73 - HG3 MET 383 far 2 100 3 - 6.0-31.7 Violated in 0 structures by 0.00 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: HB2 MET 83 + HB3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HB3 MET 83 far 2 100 3 - 3.1-9.1 HB2 MET 83 - HB3 MET 383 far 0 100 0 - 7.9-58.7 HG3 GLU 113 - HB3 MET 83 far 0 100 0 - 8.8-27.5 HG3 GLU 67 - HB3 MET 83 far 0 57 0 - 9.9-16.4 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 7 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLU 85 - HB3 MET 83 far 0 65 0 - 5.6-7.6 QB GLU 85 - HB3 MET 383 far 0 65 0 - 7.7-42.4 QB GLN 71 - HB3 MET 83 far 0 98 0 - 8.3-11.2 QB GLU 67 - HB3 MET 83 far 0 63 0 - 9.0-14.2 QG GLU 90 - HB3 MET 383 far 0 97 0 - 9.2-45.9 QG GLU 90 - HB3 MET 83 far 0 97 0 - 9.4-13.8 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 3.0=100 HB2 CYS 69 - HB3 MET 83 far 17 100 18 - 4.5-10.4 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 8.5-12.9 HD3 ARG 44 - HB3 MET 383 far 0 96 0 - 9.2-57.7 HG2 MET 83 - HB3 MET 383 far 0 100 0 - 9.5-59.5 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 2 out of 5 assignments used, quality = 0.99: ?HB3 LEU 73 + HB3 MET 83 OK 97 100 98 100 1.7-5.9 1894/2964=85, 1898/3.0=72, 2961/3.0=71, 1895/2963=67...(9) QD2 LEU 87 + HB3 MET 83 OK 57 93 63 98 3.4-8.2 3134/2964=69, 3110/2963=48, 3124/6.1=45, 2.1/2962=26...(11) QD2 LEU 87 - HB3 MET 383 far 5 93 5 - 6.3-32.1 QD2 LEU 68 - HB3 MET 83 far 0 87 0 - 7.9-14.0 Violated in 1 structures by 0.01 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: ?HB3 LEU 73 + HG2 MET 83 OK 99 100 100 99 2.1-5.3 1898/1.8=71, 1894/2949=69, 1075/1068=60, 2960/3.0=51...(8) QD2 LEU 87 + HG2 MET 83 OK 34 93 40 91 3.9-8.4 3134/2949=50, 3124/6.9=28, 2.1/2948=22, 2960/3.0=21...(10) QD2 LEU 87 - HG2 MET 383 far 0 93 0 - 7.0-32.8 QD2 LEU 68 - HG2 MET 83 far 0 87 0 - 7.5-13.5 Violated in 6 structures by 0.06 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 2.4-4.3 3004/1.8=71, 3025/4.1=61, 3067/2964=51, 1636/4.2=48...(19) ?HB3 LEU 73 + HB3 MET 83 OK 77 95 90 90 1.7-5.9 1636/4.2=28, 2968/1.8=27, 2954/3.0=26, 2948/3.0=25...(11) QD1 LEU 87 + HB3 MET 83 OK 68 100 70 97 3.4-7.2 3133/2964=48, 3097/4.1=45, 3115/2963=38, 3123/6.1=33...(14) QD1 LEU 87 - HB3 MET 383 far 0 100 0 - 6.6-31.9 QD2 LEU 45 - HB3 MET 383 far 0 95 0 - 7.5-37.9 QD2 LEU 89 - HB3 MET 83 far 0 100 0 - 8.2-11.8 QD1 LEU 84 - HB3 MET 383 far 0 100 0 - 9.3-30.9 QD1 LEU 65 - HB3 MET 83 far 0 97 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 2.0-5.0 2.1/2964=75, 1924/3.0=66, 1635/4.2=58, 2969/1.8=53...(34) ?HB3 LEU 73 + HB3 MET 83 OK 30 39 95 82 1.7-5.9 2969/1.8=22, 2955/3.0=20, 1777/2964=19, 2972/3.0=19...(11) QD1 LEU 73 - HB3 MET 383 far 0 99 0 - 7.0-31.6 HB3 ARG 44 - HB3 MET 383 far 0 81 0 - 7.8-59.1 HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 8.3-13.4 QD2 LEU 62 - HB3 MET 83 far 0 96 0 - 9.8-12.2 Violated in 1 structures by 0.00 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.6-4.4 1784/3.0=77, 2970/1.8=70, 2956/3.0=64, 2937/4.2=62...(30) QD2 LEU 73 - HB3 MET 383 far 5 99 5 - 5.7-30.3 Violated in 0 structures by 0.00 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 LEU 73 - HB2 MET 83 lone 2 40 83 6 1.9-6.1 2952/3.0=3, 2945/3.0=2, 700/3.0=1 HB3 LEU 87 - HB2 MET 83 far 2 63 3 - 4.8-10.8 HB3 MET 83 - HB2 MET 383 far 0 100 0 - 7.9-58.7 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.2-12.0 HB3 LEU 87 - HB2 MET 383 far 0 63 0 - 9.3-62.4 Violated in 0 structures by 0.00 A. Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 1 out of 9 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 5.0-7.5 QB GLN 71 - HB2 MET 83 far 0 98 0 - 7.9-11.2 QB GLU 85 - HB2 MET 383 far 0 65 0 - 7.9-41.7 QG GLU 90 - HB2 MET 383 far 0 97 0 - 8.4-47.0 QG GLU 90 - HB2 MET 83 far 0 97 0 - 8.7-13.6 HB2 LEU 68 - HB2 MET 83 far 0 95 0 - 9.1-14.2 HG3 MET 83 - HB2 MET 383 far 0 100 0 - 9.2-58.9 QB GLU 67 - HB2 MET 83 far 0 63 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.0-3.9 3025/1078=72, 3004=63, 1636/4.2=51, 3067/2970=50...(19) QD1 LEU 87 + HB2 MET 83 OK 88 100 90 98 2.2-6.2 3097/4.1=48, 3133/2970=47, 3123/6.1=36, 3115/2969=36...(16) ?HB3 LEU 73 + HB2 MET 83 OK 78 95 90 91 1.9-6.1 2962/1.8=30, 1636/4.2=29, 2954/3.0=27, 2948/3.0=26...(11) QD1 LEU 87 - HB2 MET 383 far 2 100 3 - 5.5-33.0 QD2 LEU 89 - HB2 MET 83 far 0 100 0 - 6.8-11.8 QD2 LEU 45 - HB2 MET 383 far 0 95 0 - 8.1-38.9 QD1 LEU 84 - HB2 MET 383 far 0 100 0 - 8.8-30.4 QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 1.7-4.8 2.1/2970=78, 1924/3.0=75, 2963/1.8=68, 1635/4.2=64...(35) ?HB3 LEU 73 + HB2 MET 83 OK 32 39 98 85 1.9-6.1 2963/1.8=23, 2955/3.0=22, 1081/1078=20, 2972/3.0=20...(11) QD1 LEU 73 - HB2 MET 383 far 2 99 3 - 6.0-32.2 HB3 ARG 44 - HB2 MET 383 far 0 81 0 - 7.4-60.3 HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 7.7-11.9 QD2 LEU 62 - HB2 MET 83 far 0 96 0 - 9.3-11.6 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 1.5-4.0 2964/1.8=85, 2973/3.0=83, 2956/3.0=72, 2937/4.2=70...(32) QD2 LEU 73 - HB2 MET 383 far 5 100 5 - 4.7-30.9 Violated in 0 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 7 assignments used, quality = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.5-4.0 4.1=69, 1.8/311=65, 3.3/1640=51, 2981/2.9=43...(15) QB GLU 85 - HA MET 83 poor 16 65 25 - 4.5-6.3 QG GLU 90 - HA MET 83 far 0 97 0 - 7.3-12.0 QB GLU 85 - HA MET 383 far 0 65 0 - 7.7-43.9 HG3 MET 83 - HA MET 383 far 0 100 0 - 8.0-60.8 QB GLN 71 - HA MET 83 far 0 98 0 - 9.6-11.9 QG GLU 90 - HA MET 383 far 0 97 0 - 9.8-46.3 Violated in 7 structures by 0.09 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 1.6-5.1 1924=99, 2.1/2973=88, 3.1/2974=78, 1635/1640=65...(30) ?HB3 LEU 73 + HA MET 83 OK 26 39 83 83 2.8-6.5 1777/2973=20, 2963/3.0=20, 2969/3.0=20, 1081/3.6=19...(10) QD1 LEU 73 - HA MET 383 far 2 99 3 - 5.7-33.7 HB3 ARG 44 - HA MET 383 far 0 81 0 - 7.3-58.1 HB3 ARG 44 - HA MET 83 far 0 81 0 - 8.2-13.6 QD2 LEU 62 - HA MET 83 far 0 96 0 - 9.8-11.5 Violated in 1 structures by 0.00 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HA MET 83 OK 100 100 100 100 1.5-3.8 1784=93, 3.1/2974=62, 3068/3062=58, 2.1/1924=57...(27) QD2 LEU 73 - HA MET 383 far 5 100 5 - 4.0-32.5 Violated in 0 structures by 0.00 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 3 assignments used, quality = 0.00: ?HB3 LEU 73 - HA MET 83 poor 15 93 55 30 2.8-6.5 1074/2.9=10, 1080/3.6=7, 1636/1640=5, 1932/2973=3...(8) QD2 LEU 45 - HA MET 383 far 0 65 0 - 6.2-37.0 Violated in 20 structures by 1.33 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 10 assignments used, quality = 0.93: QD2 LEU 86 + HA MET 83 OK 93 98 100 94 1.5-4.8 2.1/3062=73, 1098/382=52, 3.1/2976=20, 2.1/2976=17...(9) QG2 VAL 77 - HA MET 83 poor 19 95 20 - 2.8-10.8 QG1 VAL 77 - HA MET 83 far 5 100 5 - 4.8-11.1 QD2 LEU 86 - HA MET 383 far 5 98 5 - 3.1-34.2 QG1 VAL 77 - HA MET 383 far 2 100 3 - 5.3-33.0 QG2 VAL 77 - HA MET 383 far 2 95 3 - 5.0-33.1 QG1 VAL 88 - HA MET 83 far 0 99 0 - 6.6-9.5 QQG VAL 104 - HA MET 83 far 0 65 0 - 9.1-19.5 Violated in 3 structures by 0.07 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 1.5-4.5 1640=93, 1648/2.9=49, 3.3/2971=48, 3.3/311=44...(16) HB2 LEU 86 + HA MET 83 OK 53 96 63 89 2.6-6.6 3.1/3062=45, 3.2/382=43, 3.1/2975=43, ~1093=17...(7) HG LEU 86 + HA MET 83 OK 37 60 70 89 1.6-5.8 2.1/3062=56, 2.1/2975=52, 5.0/382=26, 3066/2973=19...(7) HG2 ARG 78 - HA MET 83 far 10 99 10 - 2.2-11.5 HG LEU 86 - HA MET 383 far 3 60 5 - 3.6-60.6 QB LEU 84 - HA MET 83 far 0 81 0 - 5.2-5.7 HB2 LEU 86 - HA MET 383 far 0 96 0 - 5.8-63.1 HG2 ARG 78 - HA MET 383 far 0 99 0 - 5.9-62.8 HB3 ARG 74 - HA MET 83 far 0 81 0 - 6.3-10.8 HB3 GLU 41 - HA MET 383 far 0 85 0 - 6.6-57.6 QB ARG 48 - HA MET 383 far 0 99 0 - 6.7-46.6 QE MET 83 - HA MET 383 far 0 100 0 - 6.7-33.6 HB2 LEU 45 - HA MET 383 far 0 81 0 - 8.0-61.2 QB LEU 84 - HA MET 383 far 0 81 0 - 8.3-43.0 HB3 GLU 41 - HA MET 83 far 0 85 0 - 8.8-18.8 HB2 ARG 108 - HA MET 83 far 0 95 0 - 9.3-29.4 Violated in 1 structures by 0.00 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 3 out of 16 assignments used, quality = 1.00: QE MET 83 + HB2 MET 83 OK 99 100 100 99 1.7-3.8 4.2=65, 1640/3.0=57, 1648/4.0=41, 2937/2970=31...(15) QB LEU 84 + HB2 MET 83 OK 46 81 58 99 4.1-5.7 3.3/1078=53, 2.3/3004=45, 3009/1093=33, 3014/4.0=26...(20) HB2 LEU 86 + HB2 MET 83 OK 24 96 28 90 4.1-7.7 3.2/1093=49, ~3062=21, ~3056=20, ~2975=20...(13) HG LEU 86 - HB2 MET 83 poor 18 60 35 86 3.2-7.6 ~3062=30, 5.0/1093=29, ~2975=27, ~3056=27...(10) HG2 ARG 78 - HB2 MET 83 far 15 99 15 - 3.3-11.1 HB2 LEU 86 - HB2 MET 383 far 5 96 5 - 4.1-61.4 HG LEU 86 - HB2 MET 383 far 3 60 5 - 2.8-59.8 HB3 ARG 74 - HB2 MET 83 far 2 81 3 - 4.7-8.4 QB ARG 48 - HB2 MET 383 far 0 99 0 - 7.7-48.5 HB3 GLU 41 - HB2 MET 383 far 0 85 0 - 8.3-59.8 QE MET 83 - HB2 MET 383 far 0 100 0 - 8.3-32.1 HG2 ARG 78 - HB2 MET 383 far 0 99 0 - 8.3-60.4 HB2 ARG 108 - HB2 MET 83 far 0 95 0 - 8.4-31.2 QB LEU 84 - HB2 MET 383 far 0 81 0 - 8.5-40.8 HB3 GLU 41 - HB2 MET 83 far 0 85 0 - 8.9-18.5 HB2 LEU 45 - HB2 MET 383 far 0 81 0 - 9.5-63.4 Violated in 0 structures by 0.00 A. Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: H LEU 84 + HA MET 83 OK 100 100 100 100 3.4-3.6 3.6=100 H ARG 78 - HA MET 83 far 8 85 10 - 4.2-10.6 H LEU 84 - HA MET 383 far 0 100 0 - 7.6-61.0 H ARG 78 - HA MET 383 far 0 85 0 - 8.3-60.5 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 2.7-2.9 2.9=100 H MET 83 - HA MET 383 far 0 87 0 - 7.1-61.0 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 2 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 1.8-5.1 1078/3.0=85, 5.0=80, 3.6/2971=73, 353/2981=63...(22) H ARG 78 + HG3 MET 83 OK 30 85 40 89 4.1-10.3 1022/1.8=66, 4.0/2953=29, 1647/3.3=29, 2985/3.0=17...(6) Violated in 3 structures by 0.01 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 2.2-4.7 1068/1.8=94, 2.9/2971=77, 4.9=71, 1648/3.3=68...(19) Violated in 7 structures by 0.09 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.38 A): 2 out of 2 assignments used, quality = 0.99: H GLU 85 + HG2 MET 83 OK 93 99 95 100 4.2-7.3 356/1068=71, 355/5.0=71, 1087/6.6=48, 6.9/311=42...(11) H GLN 82 + HG2 MET 83 OK 85 92 93 99 3.5-7.1 338/1068=83, 1061/3.0=54, 6.3/311=49, 1646/3.3=43...(10) Violated in 5 structures by 0.08 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.98: H LEU 84 + HG2 MET 83 OK 97 97 100 100 1.5-4.8 5.0=86, 1078/3.0=85, 348/1068=76, 3.6/311=72...(20) H ARG 78 + HG2 MET 83 OK 38 97 40 100 3.8-9.8 1022=97, 1026/2823=49, 4.0/2780=47, 1025/3.3=30...(7) Violated in 1 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 1.6-4.4 1068=100, 2981/1.8=67, 2.9/311=65, 1648/3.3=55...(16) Violated in 5 structures by 0.05 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.98: H LEU 84 + HB3 MET 83 OK 97 97 100 100 1.9-4.2 4.1=100 H ARG 78 + HB3 MET 83 OK 31 97 48 67 3.8-8.0 1022/3.0=51, 1025/4.2=20, 2980/3.0=12, 2904/2990=3 H LEU 84 - HB3 MET 383 far 0 97 0 - 8.8-59.2 H ARG 108 - HB3 MET 83 far 0 81 0 - 9.5-30.1 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 4.0=100 H MET 83 - HB3 MET 383 far 0 97 0 - 8.7-59.2 Violated in 0 structures by 0.00 A. Peak 2987 from c13no.peaks (8.05, 2.22, 33.87 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 1.8-4.1 4.1=100 H ARG 78 - HB2 MET 83 poor 17 85 20 - 4.5-9.1 H LEU 84 - HB2 MET 383 far 0 100 0 - 8.4-58.5 H ARG 108 - HB2 MET 83 far 0 60 0 - 9.5-30.0 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 2.2-3.7 4.0=100 H MET 83 - HB2 MET 383 far 0 100 0 - 8.4-58.5 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 7 assignments used, quality = 0.95: HA LYS 80 + HB3 MET 83 OK 84 100 88 97 2.5-7.5 1639/4.2=68, 2903/4.0=48, 2991/1.8=39, 2904/4.1=36...(10) HA LEU 84 + HB3 MET 83 OK 70 71 100 99 3.8-5.7 ~1078=57, 6.1=42, 2991/1.8=39, ~3000=30...(17) HA ARG 66 - HB3 MET 83 far 0 96 0 - 7.0-11.3 HA LEU 45 - HB3 MET 383 far 0 71 0 - 8.1-63.7 HA LEU 84 - HB3 MET 383 far 0 71 0 - 8.1-59.7 HD3 PRO 112 - HB3 MET 83 far 0 87 0 - 8.5-32.1 HD3 PRO 112 - HB3 MET 383 far 0 87 0 - 8.9-59.0 Violated in 8 structures by 0.06 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 7 assignments used, quality = 0.91: HA LEU 84 + HB2 MET 83 OK 71 71 100 100 3.6-5.5 3.0/1078=79, 383/1093=54, 4.0/3004=43, 6.1=41...(17) HA LYS 80 + HB2 MET 83 OK 70 100 73 97 3.1-7.1 1639/4.2=68, 2903/4.0=48, 2990/1.8=43, 2904/1078=38...(9) HA ARG 66 - HB2 MET 83 far 0 96 0 - 6.4-10.1 HD3 PRO 112 - HB2 MET 83 far 0 87 0 - 7.2-32.3 HA LEU 84 - HB2 MET 383 far 0 71 0 - 7.2-60.2 HD3 PRO 112 - HB2 MET 383 far 0 87 0 - 7.7-58.4 HA LEU 45 - HB2 MET 383 far 0 71 0 - 8.5-64.9 Violated in 1 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 2 out of 7 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 40 100 48 85 3.0-6.4 3123/3.7=32, 3117/2.5=31, 3115/2993=29, 3121=17...(11) ?HB3 LEU 73 - HG LEU 84 far 17 95 18 - 3.4-8.0 QD1 LEU 65 - HG LEU 84 far 2 97 3 - 4.3-9.7 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 5.4-10.3 QD1 LEU 87 - HG LEU 384 far 0 100 0 - 9.5-32.9 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.95: QD1 LEU 73 + HG LEU 84 OK 95 100 95 100 1.9-5.0 2997/2.1=82, ~3067=47, 1923/3.7=41, ~2938=37...(24) ?HB3 LEU 73 - HG LEU 84 poor 20 39 50 - 3.4-8.0 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 5.6-8.8 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 8.0-13.7 QD1 LEU 73 - HG LEU 384 far 0 100 0 - 9.5-31.8 Violated in 11 structures by 0.33 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.40 A): 3 out of 17 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.9-2.5 2.3=100 QE MET 83 + QD1 LEU 84 OK 73 93 88 89 1.7-4.2 1636=52, 1635/2997=20, 2937/3067=17, 1643/3007=13...(16) HG2 ARG 70 + QD1 LEU 84 OK 34 92 55 66 1.7-6.3 2574=20, 3.8/2996=20, 1.8/2572=16, 2.5/2573=11...(9) QD LYS 80 - QD1 LEU 84 poor 17 87 20 - 3.0-5.9 ?HB3 LEU 73 - QD1 LEU 84 poor 17 28 63 - 2.4-5.9 HG LEU 89 - QD1 LEU 84 far 2 63 3 - 3.0-10.8 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 4.7-9.7 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 4.9-7.5 HB2 ARG 108 - QD1 LEU 84 far 0 100 0 - 5.2-26.5 HG3 PRO 109 - QD1 LEU 84 far 0 97 0 - 6.4-24.9 HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 6.8-32.6 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 7.6-11.7 QB ARG 48 - QD1 LEU 384 far 0 76 0 - 7.9-24.0 HG2 ARG 78 - QD1 LEU 384 far 0 98 0 - 8.3-32.9 QE MET 83 - QD1 LEU 384 far 0 93 0 - 9.2-08.0 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 9.8-12.0 Violated in 1 structures by 0.00 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 11 assignments used, quality = 1.00: HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 84 far 5 95 5 - 3.5-6.9 HG3 PRO 112 - QD1 LEU 84 far 3 100 3 - 3.7-26.9 HB3 ARG 74 - QD1 LEU 84 far 2 73 3 - 3.9-8.4 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 4.2-33.7 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.8-7.7 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 5.9-32.1 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.1-11.3 HB3 GLU 41 - QD1 LEU 84 far 0 68 0 - 8.8-15.2 HG LEU 87 - QD1 LEU 384 far 0 95 0 - 9.2-33.9 HB3 GLU 41 - QD1 LEU 384 far 0 68 0 - 9.6-33.4 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 70 + QD1 LEU 84 OK 81 98 90 92 1.8-6.0 2687/3006=31, 3.8/2574=26, 2.5/2573=23, 3.8/2572=22...(17) HD3 PRO 109 - QD1 LEU 84 far 2 68 3 - 4.7-23.4 Violated in 6 structures by 0.61 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 1 out of 7 assignments used, quality = 0.88: QD1 LEU 73 + QD1 LEU 84 OK 88 100 93 96 1.6-3.2 2.1/3067=41, 1918=33, 2993/2.1=33, 1635/1636=24...(22) ?HB3 LEU 73 - QD1 LEU 84 poor 12 39 75 41 2.4-5.9 1777/3067=12, 1635/1636=8, 1081/3025=7, 2940/4.0=7...(9) QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 6.0-8.1 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 6.4-10.7 QD1 LEU 73 - QD1 LEU 384 far 0 100 0 - 7.5-09.6 HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 8.4-33.8 Violated in 5 structures by 0.46 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 2 out of 17 assignments used, quality = 0.95: QG1 VAL 88 + QB LEU 84 OK 82 95 98 89 2.5-4.9 3.2/3138=35, 2.1/3001=35, 2768/3015=29, 1090/1087=18...(13) QD2 LEU 86 + QB LEU 84 OK 71 100 75 95 3.3-6.6 3077/3009=47, 3049/3117=39, 4.7/3011=31, 2975/5.4=26...(13) QG1 VAL 77 - QB LEU 84 far 2 98 3 - 3.5-12.3 QG2 VAL 77 - QB LEU 84 far 2 99 3 - 5.1-10.2 QQG VAL 104 - QB LEU 84 far 2 78 3 - 4.1-15.9 QD2 LEU 86 - QB LEU 384 far 0 100 0 - 6.0-17.2 QG1 VAL 77 - QB LEU 384 far 0 98 0 - 6.8-15.9 QG2 VAL 77 - QB LEU 384 far 0 99 0 - 7.9-16.1 QG2 ILE 100 - QB LEU 84 far 0 99 0 - 8.2-17.7 QD2 LEU 118 - QB LEU 84 far 0 81 0 - 8.6-15.0 QD2 LEU 122 - QB LEU 84 far 0 68 0 - 8.9-18.4 HB3 LEU 96 - QB LEU 84 far 0 68 0 - 9.0-16.9 QD1 LEU 122 - QB LEU 84 far 0 71 0 - 9.6-16.3 QQG VAL 104 - QB LEU 384 far 0 78 0 - 9.8-05.6 QD2 LEU 118 - QB LEU 384 far 0 81 0 - 10.0-14.6 Violated in 5 structures by 0.07 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 7 assignments used, quality = 0.00: HB3 LEU 65 + QB LEU 84 far 15 100 15 - 4.4-8.7 ?HB3 LEU 73 + QB LEU 84 far 12 83 15 - 3.4-7.0 HB3 LEU 89 + QB LEU 84 far 7 89 8 - 2.2-7.6 HB3 LEU 93 + QB LEU 84 far 0 85 0 - 5.2-13.8 HB3 LEU 86 + QB LEU 84 far 0 96 0 - 5.2-7.7 HB3 LEU 86 + QB LEU 384 far 0 96 0 - 8.1-42.0 Violated in 18 structures by 1.20 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 2 out of 7 assignments used, quality = 0.80: HB2 MET 83 + QB LEU 84 OK 61 76 80 100 4.1-5.7 1078/3013=66, 3004/2.3=61, 1093/3009=53, 4.0/3014=41...(23) HG3 GLU 81 + QB LEU 84 OK 48 76 70 91 3.2-7.2 1083/1087=67, 3028/2.3=49, ~3029=21, 7.7/3014=15...(7) HG3 GLU 113 - QB LEU 84 far 7 65 10 - 4.2-23.2 HB VAL 77 - QB LEU 84 far 0 99 0 - 6.0-13.3 HG3 GLU 113 - QB LEU 384 far 0 65 0 - 6.1-39.8 HB2 MET 83 - QB LEU 384 far 0 76 0 - 8.5-40.8 HB VAL 77 - QB LEU 384 far 0 99 0 - 9.1-40.8 Violated in 17 structures by 0.26 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.82: HB VAL 88 + QB LEU 84 OK 67 71 98 97 1.7-4.7 1084/1087=67, 3.0/3138=45, 2.1/2998=43, 4.0/3015=37...(9) HB2 LEU 87 + QB LEU 84 OK 46 81 58 100 3.5-7.2 3.1/3117=46, 4.0/3011=46, 3131/2.5=41, ~3123=35...(23) HG2 GLU 67 - QB LEU 84 far 0 68 0 - 7.0-10.7 HG2 GLN 101 - QB LEU 84 far 0 68 0 - 9.7-18.7 Violated in 1 structures by 0.02 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 2 out of 4 assignments used, quality = 0.98: HG2 MET 83 + QD1 LEU 84 OK 96 100 98 99 1.6-5.1 3.3/1636=51, 3.0/3004=48, 5.0/3025=37, 2949/3067=33...(18) HB2 CYS 69 + QD1 LEU 84 OK 54 97 68 83 1.9-7.4 6.1/2996=25, 2563=19, 1.8/2560=18, 4.3/990=17...(15) HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 7.4-10.8 HD3 ARG 44 - QD1 LEU 384 far 0 87 0 - 8.8-32.7 Violated in 6 structures by 0.16 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 76 + QD1 LEU 84 far 1 57 3 - 4.6-10.9 HG2 GLU 67 + QD1 LEU 84 far 0 89 0 - 5.7-11.9 Violated in 20 structures by 3.29 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 2 out of 8 assignments used, quality = 0.86: HB2 MET 83 + QD1 LEU 84 OK 81 85 98 97 2.0-3.9 1078/3025=47, 4.2/1636=30, 3.0/3002=29, 1093/3023=28...(17) HG3 GLU 81 + QD1 LEU 84 OK 28 85 38 89 2.2-6.2 3028=41, 1083/3024=38, 1051/1046=31, 1.8/3029=21...(10) HB VAL 77 - QD1 LEU 84 far 2 97 3 - 4.8-10.6 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 5.3-24.1 HG3 GLU 113 - QD1 LEU 384 far 0 76 0 - 6.0-28.7 HG3 GLU 41 - QD1 LEU 384 far 0 99 0 - 8.7-32.2 HB2 MET 83 - QD1 LEU 384 far 0 85 0 - 8.8-30.4 HB VAL 77 - QD1 LEU 384 far 0 97 0 - 9.2-30.4 Violated in 7 structures by 0.08 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.86: HG2 MET 83 + QB LEU 84 OK 74 87 85 100 3.2-6.8 5.0/3013=69, 1068/3014=55, 3002/2.3=54, 6.6=48...(26) HB2 CYS 69 + QB LEU 84 OK 45 73 90 69 1.7-6.9 3002/2.3=31, ~2560=22, ~2556=15, 6.1/1195=14...(7) Violated in 4 structures by 0.15 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 1 out of 8 assignments used, quality = 0.63: HD2 PRO 75 + QD1 LEU 84 OK 63 100 65 97 1.7-7.8 3.6/3007=42, 2687/2996=42, 2683=33, 1.8/2680=31...(15) HB3 SER 79 - QD1 LEU 84 far 10 99 10 - 2.3-7.9 HB3 SER 111 - QD1 LEU 84 far 7 97 8 - 3.7-25.8 HA GLN 71 - QD1 LEU 84 far 2 68 3 - 4.4-9.7 HB3 SER 111 - QD1 LEU 384 far 0 97 0 - 6.4-31.5 HA PRO 112 - QD1 LEU 84 far 0 71 0 - 6.7-24.3 HA PRO 112 - QD1 LEU 384 far 0 71 0 - 7.5-32.7 HA PHE 92 - QD1 LEU 84 far 0 96 0 - 9.5-11.7 Violated in 17 structures by 1.16 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.78: HA PRO 75 + QD1 LEU 84 OK 78 99 80 98 2.6-8.7 3.6/3006=56, 2692/2860=42, 1643/1636=42, 2.2/2697=40...(15) HA ARG 108 - QD1 LEU 84 far 2 68 3 - 3.3-24.9 HA GLN 107 - QD1 LEU 84 far 0 93 0 - 7.0-25.4 Violated in 16 structures by 1.09 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 76 - QB LEU 84 far 10 100 10 - 3.6-11.7 HA GLU 67 - QB LEU 84 lone 2 93 23 12 4.6-10.1 ~957=10, 1323/2581=2 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.3-7.0 HA2 GLY 39 - QB LEU 384 far 0 95 0 - 8.2-36.9 HA LEU 86 - QB LEU 384 far 0 99 0 - 9.8-43.2 Violated in 19 structures by 1.34 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 3.87 A): 1 out of 5 assignments used, quality = 0.99: H LEU 86 + QB LEU 84 OK 99 99 100 100 3.9-4.7 358/1087=57, 383/2.5=54, 3023/2.3=50, 359/3011=44...(21) HZ PHE 47 - QB LEU 84 far 7 90 8 - 3.3-7.6 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 6.5-10.2 HD1 TRP 72 - QB LEU 384 far 0 85 0 - 8.7-40.4 H LEU 86 - QB LEU 384 far 0 99 0 - 9.9-43.1 Violated in 20 structures by 0.49 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.96: H LEU 87 + QB LEU 84 OK 96 97 100 100 3.9-5.1 3017/2.5=65, 359/3009=61, 357/1087=52, 1102/2938=45...(17) Violated in 14 structures by 0.26 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 1.9-3.4 1087=93, 355/3013=59, 3024/2.3=56, 3021/2.5=52...(21) H GLN 82 + QB LEU 84 OK 27 73 48 77 4.4-6.6 4.6/3014=29, 354/3013=17, 4.9/3000=14, 1057/7.0=11...(13) HE21 GLN 71 - QB LEU 84 far 0 97 0 - 7.3-11.4 Violated in 0 structures by 0.00 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-3.0 3.3=97, 3025/2.3=59, 3022/2.5=51, 355/1087=42...(21) H ARG 78 - QB LEU 84 far 2 68 3 - 4.6-10.4 H GLY 106 - QB LEU 84 far 0 93 0 - 8.6-23.2 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.0-5.2 353/3013=82, 356/1087=58, 5.9=51, 1072/2938=45...(17) Violated in 7 structures by 0.08 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + QB LEU 84 OK 93 93 100 100 2.9-4.5 3020/2.5=77, 364/3011=75, 362/3009=69, 3.0/3138=66...(17) 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 5 assignments used, quality = 0.96: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.1-4.1 3009/2.5=89, 383=86, 358/3.6=84, 361/3.0=70...(19) HZ PHE 47 + HA LEU 84 OK 42 73 70 82 4.0-6.9 296/3128=48, 321/3020=31, 363/3017=21, 3105/3131=20 HD1 TRP 72 - HA LEU 84 far 8 65 13 - 5.7-9.8 HD1 TRP 72 - HA LEU 384 far 0 65 0 - 8.5-59.1 H LEU 86 - HA LEU 384 far 0 93 0 - 9.3-62.7 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 2.7-3.9 3011/2.5=66, 1104/3123=60, 3091/3124=57, 357/3.6=49...(15) H LEU 87 - HA LEU 384 far 0 85 0 - 9.7-61.6 Violated in 0 structures by 0.00 A. Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.3-3.6 3.6=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.5-7.7 HE21 GLN 71 - HA LEU 84 far 0 97 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 1 out of 3 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 - 7.2-10.8 H ARG 78 - HA LEU 384 far 0 68 0 - 9.9-59.3 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + HA LEU 84 OK 93 93 100 100 2.0-3.8 3098/3123=70, 3015/2.5=68, 3093/3124=64, 364/3017=62...(17) Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.95: H GLU 85 + HG LEU 84 OK 95 97 98 100 1.6-5.3 1087/2.5=83, 3024/2.1=73, 355/3022=63, 3.6/812=52...(11) HE21 GLN 71 - HG LEU 84 far 0 85 0 - 7.8-14.8 Violated in 13 structures by 0.51 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 1.7-4.1 3025/2.1=72, 3013/2.5=68, 3.0/812=46, 355/3021=40...(15) H ARG 78 - HG LEU 84 far 2 68 3 - 3.4-11.2 H GLY 106 - HG LEU 84 far 0 93 0 - 9.3-28.3 Violated in 4 structures by 0.05 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.93: H LEU 86 + QD1 LEU 84 OK 93 93 100 100 3.9-5.3 3009/2.3=83, 358/3024=64, 1101/3067=61, 361/3025=55...(15) HD1 TRP 72 - QD1 LEU 84 far 8 65 13 - 5.2-9.8 HZ PHE 47 - QD1 LEU 84 far 4 73 5 - 5.3-8.7 H LEU 86 - QD1 LEU 384 far 0 93 0 - 8.6-33.4 Violated in 18 structures by 0.39 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 1.7-4.4 1087/2.3=85, 3021/2.1=70, 355/3025=65, 1091=58...(18) HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 7.1-12.0 H ALA 43 - QD1 LEU 84 far 0 73 0 - 8.5-14.1 Violated in 6 structures by 0.04 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.4-2.4 3013/2.3=65, 3022/2.1=60, 1080=47, 3.0/816=40...(20) H ARG 78 - QD1 LEU 84 far 3 68 5 - 3.4-8.5 H GLY 106 - QD1 LEU 84 far 0 93 0 - 7.7-24.2 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 2 assignments used, quality = 0.85: H GLN 71 + QD1 LEU 84 OK 66 93 73 97 4.3-8.9 3.6/2996=69, 285/2574=36, 277=29, 5.0/2572=28...(13) H ARG 74 + QD1 LEU 84 OK 57 63 93 99 2.0-7.0 4.8/3006=46, 314/2996=39, 5.5/3067=38, 5.5/2997=36...(16) Violated in 9 structures by 0.42 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 4 assignments used, quality = 0.00: H ARG 66 - QD1 LEU 84 poor 19 87 33 66 5.2-9.7 2600/2570=27, 3.0/2431=21, 3.3/2427=19, 210/957=15 H LEU 65 - QD1 LEU 84 far 0 60 0 - 7.3-11.9 HE ARG 44 - QD1 LEU 84 far 0 71 0 - 7.9-12.9 HE ARG 44 - QD1 LEU 384 far 0 71 0 - 8.1-31.4 Violated in 20 structures by 1.53 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 1 out of 5 assignments used, quality = 0.51: QD1 LEU 84 + HG3 GLU 81 OK 51 96 58 93 2.2-6.2 1046/2913=42, 3024/1083=38, 3029/1.8=36, 2.3/3000=25...(10) QD2 LEU 89 - HG3 GLU 81 far 12 93 13 - 3.6-11.0 QD1 LEU 87 - HG3 GLU 81 far 2 96 3 - 5.8-11.6 QD1 LEU 65 - HG3 GLU 81 far 0 100 0 - 6.7-13.0 Violated in 19 structures by 1.41 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 2 out of 14 assignments used, quality = 0.67: QD1 LEU 84 + HG2 GLU 81 OK 48 96 53 96 3.4-7.2 3028/1.8=78, 1046/2912=44, ~3000=23, 2860/7.5=17...(10) QD1 LEU 84 + HG2 GLU 85 OK 35 58 73 83 3.5-7.1 3024/1085=45, 3023/5.1=35, 6.2/326=21, 7.7=17...(7) QD1 LEU 87 - HG2 GLU 85 poor 19 58 45 71 4.5-8.4 3123/7.3=20, 1091/1085=19, 3049/3031=16, 3097/8.0=15...(9) QD2 LEU 89 - HG2 GLU 85 poor 15 56 28 - 2.6-8.2 QD2 LEU 89 - HG2 GLU 81 far 7 93 8 - 3.9-11.2 QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 6.5-11.6 QD1 LEU 65 - HG2 GLU 81 far 0 100 0 - 6.7-13.6 QD2 LEU 45 - HG2 GLU 385 far 0 44 0 - 6.9-34.6 QD1 LEU 65 - HG2 GLU 85 far 0 65 0 - 7.8-10.1 QD1 LEU 87 - HG2 GLU 385 far 0 58 0 - 8.6-31.6 QD1 LEU 84 - HG2 GLU 385 far 0 58 0 - 8.9-34.1 Violated in 19 structures by 0.67 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 1 out of 11 assignments used, quality = 0.63: QD2 LEU 86 + HG3 GLU 85 OK 63 68 95 97 1.9-5.8 2.1/3057=71, 3031/1.8=67, 1098/5.1=27, 6.3/1389=25...(9) QG1 VAL 88 - HG3 GLU 85 far 10 98 10 - 4.0-8.4 QG1 VAL 77 - HG3 GLU 385 far 5 95 5 - 2.2-33.5 QG1 VAL 77 - HG3 GLU 85 far 2 95 3 - 3.0-14.2 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 5.6-12.5 QD2 LEU 86 - HG3 GLU 385 far 0 68 0 - 7.1-34.4 QD2 LEU 118 - HG3 GLU 85 far 0 100 0 - 9.0-15.0 QD1 LEU 118 - HG3 GLU 85 far 0 90 0 - 9.7-17.4 QD1 LEU 118 - HG3 GLU 385 far 0 90 0 - 9.7-31.3 Violated in 11 structures by 0.69 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.35 A): 1 out of 20 assignments used, quality = 0.55: QD2 LEU 86 + HG2 GLU 85 OK 55 68 83 98 1.9-6.2 3030/1.8=85, ~3057=57, 1098/5.1=32, 6.3/326=31...(9) QG1 VAL 88 - HG2 GLU 81 poor 15 61 25 - 4.3-11.3 QG1 VAL 88 - HG2 GLU 85 far 12 98 13 - 4.9-8.1 QG1 VAL 77 - HG2 GLU 85 far 5 95 5 - 2.1-13.8 QG1 VAL 77 - HG2 GLU 81 far 3 57 5 - 3.9-14.3 QG1 VAL 77 - HG2 GLU 385 far 2 95 3 - 3.5-32.9 QD1 LEU 93 - HG2 GLU 85 far 2 85 3 - 4.3-13.1 QD2 LEU 86 - HG2 GLU 385 far 2 68 3 - 5.9-33.8 QD2 LEU 86 - HG2 GLU 81 far 1 37 3 - 5.7-9.7 QG1 VAL 77 - HG2 GLU 381 far 0 57 0 - 7.1-27.2 QD1 LEU 93 - HG2 GLU 81 far 0 49 0 - 7.9-15.7 QD2 LEU 118 - HG2 GLU 81 far 0 65 0 - 8.1-19.3 QD1 LEU 118 - HG2 GLU 85 far 0 90 0 - 8.4-18.5 QD2 LEU 118 - HG2 GLU 85 far 0 100 0 - 8.6-16.2 QD1 LEU 118 - HG2 GLU 81 far 0 53 0 - 9.0-21.7 QD2 LEU 118 - HG2 GLU 381 far 0 65 0 - 9.3-30.2 QD1 LEU 118 - HG2 GLU 381 far 0 53 0 - 9.8-32.7 Violated in 11 structures by 0.83 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 10 assignments used, quality = 0.79: QG1 VAL 88 + HA GLU 85 OK 79 90 90 97 1.9-5.4 2.1/3151=72, 3033/2.5=46, 3.9/3045=41, ~1084=35...(9) QD1 LEU 93 - HA GLU 85 far 7 96 8 - 4.8-10.4 QG1 VAL 77 - HA GLU 85 far 2 83 3 - 4.3-14.8 QG1 VAL 77 - HA GLU 385 far 2 83 3 - 5.1-31.6 QD2 LEU 118 - HA GLU 85 far 0 99 0 - 7.7-14.0 QD1 LEU 118 - HA GLU 85 far 0 98 0 - 8.3-16.4 QD1 LEU 118 - HA GLU 385 far 0 98 0 - 8.7-33.1 QD2 LEU 118 - HA GLU 385 far 0 99 0 - 8.9-30.6 Violated in 14 structures by 0.77 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 1 out of 11 assignments used, quality = 0.76: QG1 VAL 88 + QB GLU 85 OK 76 90 85 99 3.4-6.4 3032/2.5=85, ~3151=56, ~1084=47, ~1089=38...(9) QG1 VAL 77 - QB GLU 385 far 4 83 5 - 3.4-17.1 QG1 VAL 77 - QB GLU 85 far 4 83 5 - 3.8-12.8 QD1 LEU 93 - QB GLU 85 lone 2 96 23 9 4.7-9.9 1265/3041=9 QD2 LEU 118 - QB GLU 85 far 0 99 0 - 6.4-13.0 QD1 LEU 118 - QB GLU 85 far 0 98 0 - 7.3-15.2 QD1 LEU 118 - QB GLU 385 far 0 98 0 - 7.3-18.6 QD2 LEU 118 - QB GLU 385 far 0 99 0 - 8.2-16.4 QG2 ILE 100 - QB GLU 85 far 0 76 0 - 9.9-15.7 Violated in 17 structures by 0.96 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.82 A): 0 out of 10 assignments used, quality = 0.00: HB2 SER 79 - HG2 GLU 81 poor 13 52 53 49 2.4-8.6 344/5.1=21, 342/4.9=20, 7.9/294=11, 331/8.1=8 HB2 SER 79 - HG2 GLU 85 far 13 89 15 - 5.6-11.1 HA SER 79 - HG2 GLU 81 far 8 52 15 - 4.3-8.9 HA PRO 109 - HG2 GLU 85 far 0 100 0 - 6.5-24.4 HA SER 79 - HG2 GLU 85 far 0 89 0 - 7.5-11.0 HA GLU 41 - HG2 GLU 385 far 0 100 0 - 7.8-53.8 HA PRO 109 - HG2 GLU 81 far 0 65 0 - 8.2-28.3 HA SER 79 - HG2 GLU 385 far 0 89 0 - 9.4-59.5 HB2 SER 79 - HG2 GLU 385 far 0 89 0 - 9.7-61.5 HA PRO 109 - HG2 GLU 381 far 0 65 0 - 10.0-57.6 Violated in 16 structures by 0.65 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 5 assignments used, quality = 0.00: HB2 SER 79 + HG3 GLU 85 far 2 89 3 - 5.9-11.6 HA SER 79 + HG3 GLU 85 far 2 89 3 - 6.4-11.0 HA GLU 41 + HG3 GLU 385 far 0 100 0 - 6.5-53.3 HA PRO 109 + HG3 GLU 85 far 0 100 0 - 7.4-23.0 HA SER 79 + HG3 GLU 385 far 0 89 0 - 9.7-59.8 Violated in 20 structures by 2.61 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: H SER 111 + HG3 GLU 85 far 5 100 5 - 5.6-26.1 H SER 111 + HG3 GLU 385 far 0 100 0 - 6.6-59.9 Violated in 20 structures by 4.39 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 2 out of 6 assignments used, quality = 0.86: H GLU 85 + HG3 GLU 85 OK 82 83 100 99 1.7-4.0 3.0/1389=63, 1085/1.8=57, 5.0=49, ~326=43...(15) H GLN 82 + HG3 GLU 85 OK 23 100 25 94 4.1-6.8 1057/1.8=87, 3042/2.5=34, 2.9/362=22, ~220=5 H GLU 114 - HG3 GLU 385 far 0 76 0 - 6.3-59.3 H GLU 114 - HG3 GLU 85 far 0 76 0 - 7.0-24.4 H ALA 42 - HG3 GLU 385 far 0 76 0 - 9.6-53.9 H ALA 43 - HG3 GLU 385 far 0 99 0 - 9.7-54.7 Violated in 1 structures by 0.00 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 7 99 8 - 4.1-27.5 H SER 111 + HG2 GLU 81 far 2 64 3 - 6.2-31.2 H SER 111 + HG2 GLU 385 far 0 99 0 - 6.7-59.5 H SER 111 + HG2 GLU 381 far 0 64 0 - 6.9-58.5 HE21 GLN 107 + HG2 GLU 85 far 0 68 0 - 8.3-25.1 H GLN 107 + HG2 GLU 81 far 0 65 0 - 8.9-26.4 H GLN 107 + HG2 GLU 85 far 0 100 0 - 9.6-24.5 Violated in 19 structures by 2.84 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 3 out of 5 assignments used, quality = 0.98: H GLU 85 + HG2 GLU 85 OK 94 96 100 98 1.9-4.2 3.0/326=60, 1085=57, 3037/1.8=48, ~1389=32...(13) H GLN 82 + HG2 GLU 85 OK 48 97 55 90 3.8-6.7 1057=82, 3042/2.5=24, 3037/1.8=14, ~362=11...(6) H GLN 82 + HG2 GLU 81 OK 39 60 68 97 2.3-5.3 1062/3.0=54, 1058/1.8=52, 4.9=38, 2922/3.0=31...(13) H GLU 85 - HG2 GLU 81 poor 19 58 33 - 3.0-7.8 H GLN 82 - HG2 GLU 385 far 0 97 0 - 9.6-61.5 Violated in 3 structures by 0.04 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 poor 12 99 43 29 3.4-23.0 7.6/3043=16, 4.0/3738=6, 1265/3033=5, 6.7/3784=3 H SER 111 - QB GLU 385 far 5 99 5 - 3.9-43.9 HE21 GLN 107 - QB GLU 85 far 0 68 0 - 8.3-22.4 H GLN 107 - QB GLU 85 far 0 100 0 - 9.1-21.9 Violated in 19 structures by 2.10 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.91: H GLN 82 + QB GLU 85 OK 73 100 80 92 3.3-5.7 1057/2.5=74, ~385=22, 3037/2.5=14, ~3190=11...(11) H GLU 85 + QB GLU 85 OK 65 65 100 100 2.1-2.7 3.4=100 H GLU 114 - QB GLU 85 far 5 90 5 - 5.0-21.7 H GLU 114 - QB GLU 385 far 0 90 0 - 6.3-43.3 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.20: H GLU 113 + QB GLU 85 OK 20 100 63 32 3.3-23.4 7.6/3041=24, 5.0/3784=7, 3725/3738=4 H GLY 110 - QB GLU 85 far 12 99 13 - 4.4-22.9 H GLU 113 - QB GLU 385 far 10 100 10 - 5.0-45.2 H GLY 110 - QB GLU 385 far 5 99 5 - 4.7-43.1 Violated in 18 structures by 3.69 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.7-2.9 3.0=100 H GLN 82 - HA GLU 85 far 0 100 0 - 5.6-7.9 H GLU 114 - HA GLU 85 far 0 76 0 - 6.4-23.1 H GLU 114 - HA GLU 385 far 0 76 0 - 7.0-59.7 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HA GLU 85 OK 100 100 100 100 3.4-4.6 372=98, 1121/3151=62, 3.9/3032=52, 362/3.6=47...(17) Violated in 15 structures by 0.31 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.2-3.0 2.9=100 HB3 LEU 89 + HA LEU 86 OK 83 100 88 94 3.6-5.3 1886=52, 1.8/1888=49, 1131/3088=37, 1146/408=33...(9) ?HB3 LEU 73 - HA LEU 386 far 2 85 3 - 4.4-61.8 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 8.0-12.1 HB3 LEU 62 - HA LEU 86 far 0 87 0 - 9.5-14.3 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 2.0-3.1 3.1=100 ?HB3 LEU 73 - HB3 LEU 386 far 2 92 3 - 2.2-62.9 QD1 LEU 86 - HB3 LEU 386 far 0 78 0 - 6.6-36.6 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 11 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 QG2 VAL 77 - HB3 LEU 86 far 5 100 5 - 3.2-15.0 ?HB3 LEU 73 - HB3 LEU 386 far 2 100 3 - 2.2-62.9 QG2 VAL 77 - HB3 LEU 386 far 2 100 3 - 4.7-35.4 QG1 VAL 77 - HB3 LEU 86 far 2 90 3 - 4.3-14.6 QG1 VAL 77 - HB3 LEU 386 far 2 90 3 - 4.5-36.3 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 5.3-8.8 QD2 LEU 86 - HB3 LEU 386 far 0 100 0 - 5.5-36.4 QQG VAL 104 - HB3 LEU 86 far 0 92 0 - 8.9-17.6 QD2 LEU 122 - HB3 LEU 86 far 0 85 0 - 9.0-23.1 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 14 assignments used, quality = 0.63: QD1 LEU 87 + QD2 LEU 86 OK 63 99 93 68 1.5-4.6 3.1/3052=21, 2.1/3050=13, 1104/4.7=12, 3121/2.1=11...(14) ?HB3 LEU 73 - QD2 LEU 86 far 17 96 18 - 2.0-6.0 QD1 LEU 84 - QD2 LEU 86 poor 12 99 30 42 3.0-5.9 8.3/827=16, 3023/1098=12, 2.3/2998=11, 3024/1090=7 ?HB3 LEU 73 - QD2 LEU 386 far 2 96 3 - 3.3-33.6 QD2 LEU 89 - QD2 LEU 122 far 2 75 3 - 2.5-14.7 QD1 LEU 87 - QD2 LEU 386 far 0 99 0 - 4.4-12.0 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 5.4-8.1 QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 5.6-08.8 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 5.7-9.0 QD2 LEU 45 - QD2 LEU 386 far 0 90 0 - 6.3-13.9 QD1 LEU 65 - QD2 LEU 122 far 0 75 0 - 7.0-13.6 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 7.5-12.0 QD1 LEU 87 - QD2 LEU 122 far 0 76 0 - 9.1-18.6 QD2 LEU 89 - QD2 LEU 422 far 0 75 0 - 9.3-18.7 Violated in 13 structures by 0.56 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 4 out of 29 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 86 OK 66 100 75 88 1.6-6.2 2.1/3049=56, 3.0/3052=30, 3100/4.7=17, 7.5/827=9...(15) HG2 ARG 123 + QD2 LEU 122 OK 40 72 78 71 1.9-6.8 2.5/4039=20, 4044/5.0=14, 5.2/3079=14, 4038=8...(15) HG2 ARG 103 + QD2 LEU 122 OK 21 54 58 66 1.9-9.8 2.5/4008=21, ~4007=15, 4038/2.1=8, 4038=8...(18) HB ILE 100 - QD2 LEU 122 far 12 77 15 - 3.1-9.5 HG LEU 84 - QD2 LEU 86 far 7 99 8 - 4.0-8.3 HG LEU 86 - QD2 LEU 386 far 2 100 3 - 3.6-34.8 HG3 PRO 112 - QD2 LEU 86 far 2 97 3 - 4.0-24.5 HB3 ARG 74 - QD2 LEU 86 far 2 95 3 - 2.2-10.4 HG2 ARG 123 - QD2 LEU 422 far 2 72 3 - 4.1-51.3 HG2 ARG 103 - QD2 LEU 422 far 1 54 3 - 2.8-49.8 QB ARG 48 - QD2 LEU 386 far 0 63 0 - 4.4-24.0 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 4.7-10.8 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 4.7-8.0 HB3 ARG 124 - QD2 LEU 422 far 0 71 0 - 5.2-53.3 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 5.4-14.1 HB ILE 100 - QD2 LEU 422 far 0 77 0 - 6.5-47.9 HG LEU 87 - QD2 LEU 386 far 0 100 0 - 6.7-34.1 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 6.8-10.6 HB3 ARG 74 - QD2 LEU 386 far 0 95 0 - 7.1-31.9 HG LEU 84 - QD2 LEU 386 far 0 99 0 - 7.1-31.2 HB3 GLU 41 - QD2 LEU 386 far 0 92 0 - 7.2-31.0 HG3 PRO 112 - QD2 LEU 122 far 0 72 0 - 7.7-17.1 HG2 GLN 91 - QD2 LEU 122 far 0 44 0 - 8.3-18.0 HG3 PRO 112 - QD2 LEU 386 far 0 97 0 - 8.3-33.1 HG LEU 87 - QD2 LEU 122 far 0 78 0 - 9.2-22.4 HG LEU 86 - QD2 LEU 122 far 0 77 0 - 9.5-22.8 HG2 GLN 91 - QD2 LEU 386 far 0 65 0 - 9.8-36.5 HB3 GLU 53 - QD2 LEU 122 far 0 58 0 - 9.8-15.7 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 14 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 - QD2 LEU 86 lone 7 84 63 13 2.0-6.0 3169/3049=9, 255/259=2, 3169/8.9=2 ?HB3 LEU 73 - QD2 LEU 386 far 4 84 5 - 3.3-33.6 HB3 LEU 93 - QD2 LEU 122 far 4 40 10 - 3.5-13.6 HB3 LEU 89 - QD2 LEU 86 far 2 99 3 - 4.8-7.4 HB3 LEU 89 - QD2 LEU 122 far 2 76 3 - 4.0-17.9 HB3 LEU 86 - QD2 LEU 386 far 0 100 0 - 5.5-36.4 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 6.5-10.4 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 8.4-13.4 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 8.5-13.4 HB3 LEU 93 - QD2 LEU 422 far 0 40 0 - 8.9-46.0 HB3 LEU 86 - QD2 LEU 122 far 0 78 0 - 9.0-23.1 HB3 LEU 62 - QD2 LEU 122 far 0 46 0 - 9.1-15.1 HB3 LEU 89 - QD2 LEU 386 far 0 99 0 - 9.9-32.1 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 18 assignments used, quality = 0.68: HB2 LEU 87 + QD2 LEU 86 OK 68 78 90 97 1.6-5.9 3.1/3049=64, 5.6/827=28, 4.0/1105=26, 3.0/3050=22...(18) HB VAL 88 - QD2 LEU 86 far 13 87 15 - 3.6-8.0 HB2 PRO 126 - QD2 LEU 122 far 11 76 15 - 2.9-12.3 QG GLU 125 - QD2 LEU 122 far 4 78 5 - 4.9-8.3 HG3 GLU 76 - QD2 LEU 86 far 2 81 3 - 4.7-14.3 QB GLN 107 - QD2 LEU 422 far 2 76 3 - 5.2-30.6 HG2 PRO 97 - QD2 LEU 122 far 1 56 3 - 4.5-9.8 QB GLN 107 - QD2 LEU 122 far 0 76 0 - 5.6-12.6 QG GLU 125 - QD2 LEU 422 far 0 78 0 - 6.5-36.1 HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 7.0-13.1 HB2 LEU 87 - QD2 LEU 386 far 0 78 0 - 7.5-34.7 HG2 PRO 97 - QD2 LEU 422 far 0 56 0 - 7.6-48.1 HG3 GLU 76 - QD2 LEU 386 far 0 81 0 - 8.4-33.1 HB VAL 88 - QD2 LEU 122 far 0 62 0 - 8.4-18.0 QB GLN 107 - QD2 LEU 86 far 0 99 0 - 9.0-20.2 HG2 GLU 41 - QD2 LEU 386 far 0 97 0 - 9.1-29.6 HB2 LEU 87 - QD2 LEU 122 far 0 54 0 - 9.3-21.5 HB VAL 88 - QD2 LEU 386 far 0 87 0 - 9.4-32.6 Violated in 12 structures by 0.57 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.0-3.1 3.1=100 ?HB3 LEU 73 - QD1 LEU 86 poor 19 84 23 - 2.8-7.0 ?HB3 LEU 73 - QD1 LEU 386 far 4 84 5 - 3.3-35.3 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.4-7.9 HB3 LEU 86 - QD1 LEU 386 far 0 100 0 - 6.6-36.6 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 8.6-12.3 HB3 LEU 93 - QD1 LEU 86 far 0 60 0 - 9.9-14.0 HB3 LEU 65 - QD1 LEU 386 far 0 98 0 - 9.9-35.4 Violated in 0 structures by 0.00 A. Peak 3054 from c13no.peaks (1.81, 0.67, 25.37 ppm; 2.91 A): 1 out of 17 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 86 far 12 100 13 - 3.2-6.6 HB3 ARG 74 - QD1 LEU 86 far 2 95 3 - 3.4-11.2 QB ARG 48 - QD1 LEU 386 far 2 63 3 - 3.5-23.3 HB3 GLU 41 - QD1 LEU 386 far 0 92 0 - 4.8-30.0 HG LEU 86 - QD1 LEU 386 far 0 100 0 - 5.2-34.7 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 5.4-8.3 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 6.0-24.5 HG LEU 84 - QD1 LEU 386 far 0 99 0 - 6.5-32.0 HB3 ARG 74 - QD1 LEU 386 far 0 95 0 - 6.5-33.6 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 6.9-12.1 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 6.9-11.1 HG LEU 87 - QD1 LEU 386 far 0 100 0 - 6.9-34.7 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 7.4-14.0 HB3 ARG 124 - QD1 LEU 86 far 0 96 0 - 9.2-28.4 HG3 PRO 112 - QD1 LEU 386 far 0 97 0 - 9.3-32.5 HG2 GLN 91 - QD1 LEU 386 far 0 65 0 - 9.5-36.3 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 1 out of 23 assignments used, quality = 0.98: HB2 LEU 86 + QD1 LEU 86 OK 98 99 100 99 1.9-2.8 3.1=83, 342/2.1=62, 3.2/3080=31, ~827=19...(19) QE MET 83 - QD1 LEU 86 poor 19 100 23 82 1.8-6.7 2937/3068=33, 3.3/3056=26, 1640/3062=21, 1636/8.9=20...(8) HG2 ARG 78 - QD1 LEU 86 far 7 100 8 - 2.3-13.4 QE MET 83 - QD1 LEU 386 far 5 100 5 - 3.1-10.0 HG2 ARG 78 - QD1 LEU 386 far 2 100 3 - 3.3-32.7 QB ARG 48 - QD1 LEU 386 far 2 97 3 - 3.5-23.3 ?HB3 LEU 73 - QD1 LEU 86 far 2 26 8 - 2.8-7.0 HB3 ARG 74 - QD1 LEU 86 far 2 68 3 - 3.4-11.2 ?HB3 LEU 73 - QD1 LEU 386 far 1 26 5 - 3.3-35.3 HB2 LEU 45 - QD1 LEU 386 far 0 90 0 - 4.8-33.0 HB3 GLU 41 - QD1 LEU 386 far 0 73 0 - 4.8-30.0 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 4.9-7.2 QB LEU 84 - QD1 LEU 386 far 0 90 0 - 5.6-16.6 HB3 ARG 74 - QD1 LEU 386 far 0 68 0 - 6.5-33.6 HB2 ARG 108 - QD1 LEU 86 far 0 99 0 - 6.8-22.0 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 6.9-11.1 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 7.0-11.8 HB2 LEU 86 - QD1 LEU 386 far 0 99 0 - 7.0-36.5 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 7.4-14.0 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 7.6-13.8 HG2 ARG 70 - QD1 LEU 386 far 0 65 0 - 8.6-34.1 HB3 ARG 124 - QD1 LEU 86 far 0 65 0 - 9.2-28.4 HG3 PRO 109 - QD1 LEU 86 far 0 76 0 - 9.4-21.4 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 1 out of 8 assignments used, quality = 0.59: HG3 MET 83 + QD1 LEU 86 OK 59 99 65 92 2.2-6.9 4.1/3062=53, 2956/3068=50, 1.8/3058=49, 3.3/3055=12...(9) HG3 MET 83 - QD1 LEU 386 far 5 99 5 - 3.3-33.3 QG GLU 90 - QD1 LEU 86 lone 0 89 30 0 3.7-8.2 QG GLU 90 - QD1 LEU 386 far 0 89 0 - 6.9-21.7 QB GLN 71 - QD1 LEU 386 far 0 90 0 - 7.3-16.2 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 8.1-11.5 HB2 LEU 68 - QD1 LEU 386 far 0 99 0 - 8.8-34.3 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 9.2-13.6 Violated in 15 structures by 1.03 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 1 out of 8 assignments used, quality = 0.88: HG3 GLU 85 + QD1 LEU 86 OK 88 100 93 95 2.3-5.5 3030/2.1=71, ~3031=45, 5.1/3080=38, 1389/6.3=25...(7) HB2 LEU 89 - QD1 LEU 86 far 5 99 5 - 5.2-8.8 HG3 GLU 76 - QD1 LEU 86 far 3 68 5 - 3.9-14.4 HG2 PRO 40 - QD1 LEU 386 far 2 98 3 - 4.8-28.7 HG2 PRO 40 - QD1 LEU 86 far 2 98 3 - 5.3-11.4 HG3 GLU 76 - QD1 LEU 386 far 0 68 0 - 5.9-34.0 HB2 PRO 38 - QD1 LEU 86 far 0 98 0 - 6.5-18.0 HG3 GLU 85 - QD1 LEU 386 far 0 100 0 - 7.1-33.7 Violated in 15 structures by 0.85 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 1 out of 8 assignments used, quality = 0.54: HG2 MET 83 + QD1 LEU 86 OK 54 73 75 98 1.8-7.2 1.8/3056=88, 4.1/3062=64, 2949/3068=39, 3.3/3055=14...(10) HB2 CYS 69 - QD1 LEU 86 poor 20 87 23 - 5.0-9.1 HD3 ARG 44 - QD1 LEU 86 poor 18 97 40 47 2.7-9.3 186/3081=37, 1836/260=15 HD3 ARG 44 - QD1 LEU 386 far 5 97 5 - 4.1-32.0 HG2 MET 83 - QD1 LEU 386 far 4 73 5 - 3.9-33.7 HB3 ASP 37 - QD1 LEU 86 far 2 83 3 - 4.6-17.4 HB2 CYS 69 - QD1 LEU 386 far 0 87 0 - 6.5-36.2 HB3 PHE 50 - QD1 LEU 386 far 0 100 0 - 9.6-38.2 Violated in 13 structures by 0.92 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 1 out of 8 assignments used, quality = 0.27: HD3 ARG 78 + QD1 LEU 86 OK 27 83 35 93 3.9-12.0 1.8/3060=76, 2801=52, 2812/3062=29, 2802/2.1=8...(6) QB PRO 40 - QD1 LEU 86 far 5 90 5 - 4.8-9.9 HB3 TRP 72 - QD1 LEU 386 far 2 97 3 - 5.1-30.9 QB PRO 40 - QD1 LEU 386 far 2 90 3 - 4.4-15.5 HA ARG 44 - QD1 LEU 386 far 2 85 3 - 4.7-32.4 HD3 ARG 78 - QD1 LEU 386 far 2 83 3 - 4.6-33.9 HA ARG 44 - QD1 LEU 86 far 0 85 0 - 6.0-10.2 HB3 TRP 72 - QD1 LEU 86 far 0 97 0 - 7.0-10.0 Violated in 20 structures by 2.91 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 9 assignments used, quality = 0.00: HD2 ARG 78 - QD1 LEU 86 poor 18 68 30 89 4.2-13.3 1.8/3059=75, 2809=46, 2803/3056=8, ~2802=7...(6) HE2 LYS 80 - QD1 LEU 86 far 2 99 3 - 4.9-12.2 HD2 ARG 78 - QD1 LEU 386 far 2 68 3 - 4.4-33.7 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 5.7-9.2 HA CYS 69 - QD1 LEU 386 far 0 65 0 - 7.2-34.4 HE2 LYS 80 - QD1 LEU 386 far 0 99 0 - 8.0-28.3 HB2 PHE 92 - QD1 LEU 86 far 0 95 0 - 9.0-11.6 HB2 CYS 49 - QD1 LEU 386 far 0 99 0 - 9.1-39.3 HD2 ARG 66 - QD1 LEU 86 far 0 100 0 - 9.5-13.5 Violated in 20 structures by 1.65 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 1 out of 7 assignments used, quality = 0.28: HA LEU 73 + QD1 LEU 86 OK 28 100 35 80 3.9-7.7 1783/3068=61, 2650=39, 1853/3081=11, 2648/3055=4 HA LEU 73 - QD1 LEU 386 far 5 100 5 - 3.1-33.5 QD ARG 124 - QD1 LEU 86 far 0 98 0 - 7.0-26.7 QD ARG 46 - QD1 LEU 386 far 0 73 0 - 7.6-20.2 HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 8.0-11.8 HD2 ARG 70 - QD1 LEU 386 far 0 100 0 - 8.9-32.6 HB2 PHE 50 - QD1 LEU 386 far 0 60 0 - 10.0-39.5 Violated in 20 structures by 2.29 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.87: HA MET 83 + QD1 LEU 86 OK 87 90 100 97 1.6-4.6 2975/2.1=53, 1784/3068=51, 382/3080=41, 4.1/3056=37...(10) HA MET 83 - QD1 LEU 386 far 5 90 5 - 2.5-33.5 HD3 PRO 40 - QD1 LEU 386 far 0 85 0 - 6.6-28.1 HD3 PRO 40 - QD1 LEU 86 far 0 85 0 - 6.7-13.1 HD2 PRO 109 - QD1 LEU 86 far 0 89 0 - 9.4-21.1 Violated in 7 structures by 0.16 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 HG2 ARG 78 - HB3 LEU 86 far 5 100 5 - 2.4-17.0 QE MET 83 - HB3 LEU 86 far 2 100 3 - 4.3-8.4 QB ARG 48 - HB3 LEU 386 far 2 97 3 - 2.2-46.6 QE MET 83 - HB3 LEU 386 far 0 100 0 - 4.7-33.9 HB3 ARG 74 - HB3 LEU 86 far 0 68 0 - 4.8-13.9 HB3 ARG 74 - HB3 LEU 386 far 0 68 0 - 5.2-60.9 QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.2-7.7 HB2 ARG 108 - HB3 LEU 86 far 0 99 0 - 5.9-25.4 HG2 ARG 78 - HB3 LEU 386 far 0 100 0 - 6.1-61.7 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 6.2-12.3 HB2 LEU 45 - HB3 LEU 386 far 0 90 0 - 6.5-60.9 HB3 GLU 41 - HB3 LEU 86 far 0 73 0 - 6.5-17.2 HB3 GLU 41 - HB3 LEU 386 far 0 73 0 - 7.9-57.3 HB2 LEU 45 - HB3 LEU 86 far 0 90 0 - 8.0-16.4 QB LEU 84 - HB3 LEU 386 far 0 90 0 - 8.1-42.0 HG2 ARG 70 - HB3 LEU 86 far 0 65 0 - 8.2-13.4 HB2 LEU 86 - HB3 LEU 386 far 0 99 0 - 8.3-66.1 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 2 out of 14 assignments used, quality = 0.96: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.2-3.0 2.9=100 HG LEU 87 + HB3 LEU 86 OK 27 97 30 93 2.5-7.5 3100/4.1=29, ~3114=22, ~3049=19, 3132/3065=19...(19) HB3 ARG 74 - HB3 LEU 86 far 0 81 0 - 4.8-13.9 HB3 ARG 74 - HB3 LEU 386 far 0 81 0 - 5.2-60.9 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 5.7-9.6 HG LEU 87 - HB3 LEU 386 far 0 97 0 - 6.2-62.2 HB3 GLU 41 - HB3 LEU 86 far 0 76 0 - 6.5-17.2 HG LEU 86 - HB3 LEU 386 far 0 95 0 - 6.5-63.9 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 7.5-13.7 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 7.5-26.9 HB3 GLU 41 - HB3 LEU 386 far 0 76 0 - 7.9-57.3 HG LEU 84 - HB3 LEU 386 far 0 100 0 - 8.9-60.4 HG3 PRO 112 - HB3 LEU 386 far 0 100 0 - 8.9-61.4 HG2 GLN 91 - HB3 LEU 386 far 0 85 0 - 9.0-65.6 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 = 0.78: QD2 LEU 73 + HB3 LEU 86 OK 78 83 95 100 2.3-4.7 3068/3.1=62, 1101/3.2=48, 198/191=47, 3066/2.9=44...(19) QD2 LEU 73 - HB3 LEU 386 far 4 83 5 - 2.3-35.6 Violated in 10 structures by 0.16 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG LEU 86 OK 100 100 100 100 2.4-5.3 3068/2.1=97, 1101/3075=61, 3065/2.9=55, 1102/3076=46...(20) QD2 LEU 73 - HG LEU 386 far 5 100 5 - 1.7-33.7 Violated in 3 structures by 0.05 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 1.8-5.0 2.1/2997=74, 2938/2.3=48, 2937/1636=37, 1932=34...(27) QD2 LEU 73 - QD1 LEU 384 far 0 100 0 - 5.9-08.2 Violated in 15 structures by 0.44 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 1.6-4.0 1783/3061=33, 3066/2.1=30, 1784/3062=27, 1101/3080=25...(19) QD2 LEU 73 - QD1 LEU 386 far 5 100 5 - 1.8-12.6 Violated in 8 structures by 0.22 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 9 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 386 far 2 81 3 - 2.3-62.8 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 5.2-7.3 HB3 LEU 45 - HB2 LEU 386 far 0 63 0 - 7.3-63.5 HB3 LEU 86 - HB2 LEU 386 far 0 73 0 - 8.3-66.1 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 8.4-12.9 HB3 LEU 45 - HB2 LEU 86 far 0 63 0 - 8.5-17.1 HB3 LEU 65 - HB2 LEU 386 far 0 95 0 - 9.8-65.2 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 6 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.6 3.2=100 HD1 TRP 72 - HB3 LEU 386 far 0 90 0 - 5.7-58.0 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 6.1-9.6 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 7.1-11.3 HZ PHE 47 - HB3 LEU 386 far 0 95 0 - 8.1-64.6 H LEU 86 - HB3 LEU 386 far 0 100 0 - 8.8-63.0 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 6 assignments used, quality = 0.94: HH2 TRP 72 + HB3 LEU 86 OK 84 97 88 100 3.0-6.7 2.5/191=88, 207/3065=59, 120/5.4=46, ~3081=41...(17) HZ2 TRP 72 + HB3 LEU 86 OK 65 78 83 100 2.2-7.6 191=78, 2.8/255=57, 198/3065=48, 193/3.1=46...(18) QE PHE 47 - HB3 LEU 86 far 7 87 8 - 5.5-9.1 QE PHE 47 - HB3 LEU 386 far 2 87 3 - 5.6-45.6 HZ2 TRP 72 - HB3 LEU 386 far 2 78 3 - 4.6-60.3 HH2 TRP 72 - HB3 LEU 386 far 0 97 0 - 6.6-61.2 Violated in 8 structures by 0.19 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.0-3.6 3.2=100 HD1 TRP 72 - HB2 LEU 386 far 2 76 3 - 5.0-58.3 HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 6.4-9.6 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 7.2-11.3 HZ PHE 47 - HB2 LEU 386 far 0 83 0 - 7.5-64.6 H LEU 86 - HB2 LEU 386 far 0 97 0 - 9.2-63.6 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 6 assignments used, quality = 0.90: HH2 TRP 72 + HB2 LEU 86 OK 72 85 85 100 3.3-6.8 ~191=68, 3072/1.8=47, ~3081=45, 120/5.4=44...(19) HZ2 TRP 72 + HB2 LEU 86 OK 65 93 70 100 2.5-7.5 191/1.8=91, 193/3.1=58, 194/3.1=57, ~255=45...(21) QE PHE 47 - HB2 LEU 86 far 7 97 8 - 6.1-8.7 HZ2 TRP 72 - HB2 LEU 386 far 5 93 5 - 5.3-60.2 QE PHE 47 - HB2 LEU 386 far 2 97 3 - 5.1-45.6 HH2 TRP 72 - HB2 LEU 386 far 2 85 3 - 5.7-61.1 Violated in 8 structures by 0.18 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + HG LEU 86 OK 100 100 100 100 1.4-4.5 3077/2.1=64, 3.2/342=63, 1099/2.1=62, 3.0/337=43...(22) HZ PHE 47 - HG LEU 86 far 0 95 0 - 5.5-9.4 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 7.0-10.5 H LEU 86 - HG LEU 386 far 0 100 0 - 7.2-61.0 HD1 TRP 72 - HG LEU 386 far 0 90 0 - 7.8-55.7 HZ PHE 47 - HG2 ARG 123 far 0 81 0 - 9.6-23.4 Violated in 8 structures by 0.20 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 1.9-5.0 359/3075=75, 4.1/342=72, 5.4=55, 1105/2.1=54...(16) H LEU 87 - HG LEU 386 far 0 100 0 - 7.9-61.7 H ARG 46 - HG LEU 386 far 0 63 0 - 8.8-60.3 Violated in 3 structures by 0.05 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 8 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.3-3.9 1098=98, 3075/2.1=70, 3.0/827=69, 1099/2.1=65...(24) HZ PHE 47 - QD2 LEU 86 far 12 95 13 - 4.0-7.7 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 5.2-7.7 H LEU 86 - QD2 LEU 386 far 0 100 0 - 5.5-34.6 HD1 TRP 72 - QD2 LEU 386 far 0 90 0 - 6.1-31.0 HZ PHE 47 - QD2 LEU 122 far 0 69 0 - 7.7-19.4 HZ PHE 47 - QD2 LEU 386 far 0 95 0 - 8.1-36.6 H LEU 86 - QD2 LEU 122 far 0 78 0 - 8.5-21.4 Violated in 4 structures by 0.05 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 5 out of 12 assignments used, quality = 0.99: HZ2 TRP 72 + QD2 LEU 86 OK 90 93 98 99 1.8-5.5 193=67, 191/3.1=57, 194/2.1=50, 2.8/259=31...(17) HH2 TRP 72 + QD2 LEU 86 OK 80 85 95 99 1.7-6.3 2.5/193=50, 205/3049=50, ~3081=36, ~191=32...(16) H ARG 103 + QD2 LEU 122 OK 22 54 63 66 3.2-10.9 1963/4008=28, 3994/2.1=25, ~3559=9, 3562/4036=8...(9) H ILE 100 + QD2 LEU 122 OK 22 63 60 57 3.1-10.4 ~4005=25, 3994/2.1=22, 3.0/425=10, ~425=8...(6) QE PHE 47 + QD2 LEU 86 OK 21 97 40 53 4.5-7.5 318/3049=22, 316/8.0=13, 314/6.5=11, 95/8.6=10...(7) HZ2 TRP 72 - QD2 LEU 386 far 5 93 5 - 3.8-32.2 HH2 TRP 72 - QD2 LEU 386 far 2 85 3 - 3.4-34.2 H ARG 103 - QD2 LEU 422 far 1 54 3 - 4.6-49.7 QE PHE 47 - QD2 LEU 386 far 0 97 0 - 6.2-22.3 H ILE 100 - QD2 LEU 422 far 0 63 0 - 6.3-49.6 H GLU 67 - QD2 LEU 86 far 0 98 0 - 7.8-11.3 QE PHE 47 - QD2 LEU 122 far 0 73 0 - 7.9-16.9 Violated in 0 structures by 0.00 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 1 out of 11 assignments used, quality = 0.53: H ARG 124 + QD2 LEU 122 OK 53 78 83 81 1.8-5.9 1337/2.1=31, 609/5.0=28, 4.0/4039=20, 3.6/934=14...(12) H LEU 73 - QD2 LEU 86 far 10 97 10 - 3.9-7.2 H ARG 78 - QD2 LEU 86 far 2 73 3 - 4.0-10.9 H LEU 73 - QD2 LEU 386 far 0 97 0 - 5.5-31.7 H ARG 124 - QD2 LEU 422 far 0 78 0 - 5.8-52.3 H ARG 78 - QD2 LEU 386 far 0 73 0 - 6.6-31.6 H ARG 108 - QD2 LEU 422 far 0 68 0 - 7.2-45.8 H ARG 108 - QD2 LEU 122 far 0 68 0 - 7.4-13.1 H CYS 49 - QD2 LEU 386 far 0 71 0 - 8.4-38.8 H ARG 108 - QD2 LEU 86 far 0 93 0 - 8.4-21.2 H CYS 49 - QD2 LEU 86 far 0 71 0 - 9.1-13.4 Violated in 18 structures by 0.95 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 1.9-4.3 1099=97, 3075/2.1=74, 3077/2.1=72, 3.2/3055=57...(24) HD1 TRP 72 - QD1 LEU 386 far 0 90 0 - 5.3-31.2 HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 5.8-9.4 HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 6.0-9.0 H LEU 86 - QD1 LEU 386 far 0 100 0 - 6.2-33.9 HZ PHE 47 - QD1 LEU 386 far 0 95 0 - 8.2-36.0 Violated in 13 structures by 0.19 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.91: HZ2 TRP 72 + QD1 LEU 86 OK 91 98 93 100 1.9-6.3 191/3.1=74, 198/3068=74, 193/2.1=65, 194=52...(21) QE PHE 47 - QD1 LEU 86 far 7 95 8 - 5.8-8.2 HZ2 TRP 72 - QD1 LEU 386 far 2 98 3 - 6.1-33.0 QE PHE 47 - QD1 LEU 386 far 0 95 0 - 6.2-21.5 H TRP 72 - QD1 LEU 86 far 0 97 0 - 6.8-9.7 H TRP 72 - QD1 LEU 386 far 0 97 0 - 6.9-32.3 Violated in 4 structures by 0.15 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 3.7-5.0 4.7=100 H ARG 46 - QD1 LEU 386 far 2 63 3 - 6.1-34.1 H LEU 87 - QD1 LEU 386 far 0 100 0 - 7.3-34.5 H ARG 46 - QD1 LEU 86 far 0 63 0 - 9.3-13.4 Violated in 1 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 4 assignments used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.0-4.3 4.1=100 H ARG 46 - HB3 LEU 386 far 0 63 0 - 6.9-62.1 H LEU 87 - HB3 LEU 386 far 0 100 0 - 9.3-63.7 H ARG 46 - HB3 LEU 86 far 0 63 0 - 9.5-15.8 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 4 assignments used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.3-4.3 4.1=100 H ARG 46 - HB2 LEU 386 far 0 63 0 - 8.0-63.1 H LEU 87 - HB2 LEU 386 far 0 100 0 - 8.6-64.3 H ARG 46 - HB2 LEU 86 far 0 63 0 - 9.2-15.9 Violated in 3 structures by 0.02 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 10 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.7-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 5.2-9.6 QE PHE 47 - HA LEU 86 far 0 95 0 - 5.4-7.8 QE PHE 47 - HA LEU 386 far 0 95 0 - 6.0-44.5 H ILE 100 - HA ARG 103 far 0 67 0 - 6.4-8.2 HZ2 TRP 72 - HA LEU 386 far 0 98 0 - 7.0-59.2 H ARG 103 - HA ARG 403 far 0 69 0 - 7.8-75.6 H ILE 100 - HA ARG 403 far 0 67 0 - 9.4-76.3 H TRP 72 - HA LEU 386 far 0 97 0 - 9.5-58.0 H TRP 72 - HA LEU 86 far 0 97 0 - 9.8-12.6 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 2.7-2.9 3.0=100 HZ PHE 47 - HA LEU 86 far 2 95 3 - 5.3-8.4 HD1 TRP 72 - HA LEU 386 far 0 90 0 - 6.7-56.9 HZ PHE 47 - HA LEU 386 far 0 95 0 - 8.5-63.4 HD1 TRP 72 - HA LEU 86 far 0 90 0 - 9.5-13.0 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 6 assignments used, quality = 0.71: H GLU 90 + HA LEU 86 OK 71 73 100 97 3.3-5.6 408=69, 412/3088=49, 4.6/1886=43, 4.6/1888=42...(8) H VAL 77 - HA LEU 386 far 2 97 3 - 5.3-63.6 H ALA 117 - HA ARG 103 far 0 63 0 - 6.5-14.3 H VAL 77 - HA LEU 86 far 0 97 0 - 7.2-15.3 H GLY 94 - HA LEU 86 far 0 100 0 - 8.4-11.8 H GLY 94 - HA ARG 403 far 0 68 0 - 9.5-66.3 Violated in 15 structures by 0.36 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 1 out of 10 assignments used, quality = 0.85: H LEU 89 + HA LEU 86 OK 85 97 90 98 3.8-5.9 366/3.6=53, 1131/1886=53, 404/408=51, 4.0/1888=48...(11) H GLN 101 - HA ARG 103 far 0 47 0 - 6.1-7.2 H GLY 127 - HA ARG 103 far 0 34 0 - 6.2-17.6 H SER 79 - HA LEU 86 far 0 78 0 - 6.6-13.0 H ALA 116 - HA ARG 103 far 0 61 0 - 7.9-14.9 H SER 79 - HA LEU 386 far 0 78 0 - 8.8-60.6 H GLN 59 - HA LEU 386 far 0 60 0 - 8.9-62.6 H GLN 101 - HA ARG 403 far 0 47 0 - 9.2-74.0 H GLY 127 - HA ARG 403 far 0 34 0 - 9.6-78.3 H GLN 59 - HA ARG 403 far 0 34 0 - 9.7-72.5 Violated in 19 structures by 0.88 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 2 out of 4 assignments used, quality = 0.86: HZ3 TRP 72 + QD2 LEU 87 OK 68 78 88 99 1.7-5.9 2.4/204=75, 215=69, 4.3/192=39, ~205=36...(12) HE3 TRP 72 + QD2 LEU 87 OK 55 99 58 96 1.9-5.9 2.5/215=60, 4.3/204=46, 211/3134=43, 5.0/192=32...(8) HE3 TRP 72 - QD2 LEU 387 far 7 99 8 - 4.4-35.1 HZ3 TRP 72 - QD2 LEU 387 far 6 78 8 - 4.3-36.4 Violated in 11 structures by 0.51 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 2 out of 5 assignments used, quality = 0.94: HH2 TRP 72 + QD2 LEU 87 OK 87 100 88 100 1.7-5.9 204=100, 205/2.1=51, 2.5/192=48, 2.4/215=47...(17) QE PHE 47 + QD2 LEU 87 OK 53 65 95 85 2.0-4.8 ~296=30, 402/3092=16, 318/2.1=14, 314/3.1=13...(15) HH2 TRP 72 - QD2 LEU 387 far 7 100 8 - 3.6-35.7 H GLU 67 - QD2 LEU 87 far 5 99 5 - 4.3-9.6 QE PHE 47 - QD2 LEU 387 far 2 65 3 - 3.1-21.0 Violated in 5 structures by 0.07 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 1.4-4.0 1106=89, 1104/2.1=68, 3.0/847=63, 3100/2.1=60...(23) H LEU 87 - QD2 LEU 387 far 2 97 3 - 4.7-33.4 Violated in 3 structures by 0.05 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.95: H GLU 90 + QD2 LEU 87 OK 95 100 98 98 4.0-6.5 407/847=75, 405/3093=53, 408/6.3=37, 404/7.5=28...(9) H GLU 90 - QD2 LEU 387 far 2 100 3 - 4.9-32.6 H ALA 63 - QD2 LEU 87 far 0 93 0 - 7.7-12.7 H THR 56 - QD2 LEU 387 far 0 68 0 - 8.5-38.1 H HIS 51 - QD2 LEU 87 far 0 89 0 - 8.9-13.4 H ALA 117 - QD2 LEU 87 far 0 87 0 - 9.9-16.5 Violated in 15 structures by 0.41 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 1.3-4.5 3.6/847=74, 3098/2.1=69, 1119/3.1=69, 5.0=68...(24) H VAL 88 - QD2 LEU 387 far 2 97 3 - 5.6-32.7 Violated in 3 structures by 0.01 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.49: HE3 TRP 72 + QD1 LEU 87 OK 49 57 88 97 1.9-6.8 4.3/205=54, ~215=51, 211/3133=32, ~3089=29...(13) HE3 TRP 72 - QD1 LEU 387 far 3 57 5 - 5.1-32.6 Violated in 14 structures by 0.73 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 7 assignments used, quality = 1.00: HH2 TRP 72 + QD1 LEU 87 OK 93 97 95 100 1.9-5.3 205=97, 204/2.1=92, 207/3133=55, 120/3.9=55...(19) QE PHE 47 + QD1 LEU 87 OK 84 85 100 99 2.1-5.0 ~296=53, 3090/2.1=34, 314/3.1=28, 318=27...(28) HZ2 TRP 72 + QD1 LEU 87 OK 76 76 100 100 1.6-5.6 2.5/205=77, 192/2.1=64, ~204=56, 198/3133=44...(22) H GLU 67 - QD1 LEU 87 far 15 100 15 - 4.9-8.6 HH2 TRP 72 - QD1 LEU 387 far 7 97 8 - 2.9-33.2 HZ2 TRP 72 - QD1 LEU 387 far 6 76 8 - 1.9-34.3 QE PHE 47 - QD1 LEU 387 far 2 85 3 - 5.2-21.5 Violated in 1 structures by 0.01 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 1.4-4.2 1104=99, 1106/2.1=73, 3100/2.1=69, 3.0/348=58...(25) H ARG 46 - QD1 LEU 87 far 0 60 0 - 5.9-10.5 H LEU 87 - QD1 LEU 387 far 0 100 0 - 6.5-32.9 H ARG 46 - QD1 LEU 387 far 0 60 0 - 9.0-39.3 Violated in 4 structures by 0.05 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 3.1-6.0 3.0/3123=87, 3.3/3117=52, ~3124=49, ~3128=44...(20) H CYS 49 - QD1 LEU 87 far 0 100 0 - 6.5-11.2 H ARG 78 - QD1 LEU 87 far 0 100 0 - 6.5-11.7 H LEU 84 - QD1 LEU 387 far 0 89 0 - 8.4-31.3 H CYS 49 - QD1 LEU 387 far 0 100 0 - 8.4-41.9 H ARG 78 - QD1 LEU 387 far 0 100 0 - 8.4-32.1 H ARG 108 - QD1 LEU 87 far 0 93 0 - 8.8-22.6 Violated in 5 structures by 0.16 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 1.4-3.9 3093/2.1=79, 5.0=78, 364/1104=75, 1119/3.1=73...(29) H VAL 88 - QD1 LEU 387 far 0 97 0 - 8.1-33.0 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 = 0.96: HZ PHE 47 + HG LEU 87 OK 85 92 93 100 2.0-6.5 296=91, 288/3.0=35, 290/3.0=35, 292/2.1=33...(15) H LEU 86 + HG LEU 87 OK 65 100 65 100 3.5-6.2 1097/2.1=67, 359/3100=66, 1101/3132=47, 1092/3.0=46...(17) HD1 TRP 72 + HG LEU 87 OK 21 87 30 79 3.9-9.0 227/3132=40, ~252=32, 2.6/264=29, 8.3/3125=12...(7) HD1 TRP 72 - HG LEU 387 far 2 87 3 - 4.3-60.1 HZ PHE 47 - HG LEU 387 far 0 92 0 - 7.3-62.1 H LEU 86 - HG LEU 387 far 0 100 0 - 8.8-59.0 Violated in 2 structures by 0.01 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 1.9-4.1 1104/2.1=77, 1106/2.1=72, 3.0/347=44, 1110/3.0=41...(21) H LEU 87 - HG LEU 387 far 0 100 0 - 6.5-59.7 H ARG 46 - HG LEU 87 far 0 60 0 - 7.1-11.2 Violated in 4 structures by 0.03 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 - 8.8-23.1 Violated in 20 structures by 10.00 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 1.5-4.6 3093/2.1=88, 3098/2.1=85, 1119/3.0=84, 5.4=81...(18) H VAL 88 - HG LEU 387 far 0 97 0 - 8.0-59.9 Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 2 out of 6 assignments used, quality = 0.99: HZ PHE 47 + HB3 LEU 87 OK 92 92 100 100 1.8-4.5 296/3.0=79, 321/4.4=52, 290/1.8=49, 288=45...(15) H LEU 86 + HB3 LEU 87 OK 90 100 90 100 5.0-6.5 359/4.0=78, 1097/3.1=72, 377/3.0=64, 1092/1.8=63...(17) HD1 TRP 72 - HB3 LEU 87 poor 17 87 20 - 3.3-9.6 HD1 TRP 72 - HB3 LEU 387 far 2 87 3 - 5.2-61.8 HZ PHE 47 - HB3 LEU 387 far 0 92 0 - 7.1-64.1 H LEU 86 - HB3 LEU 387 far 0 100 0 - 8.2-61.1 Violated in 0 structures by 0.00 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 2.2-4.0 4.4=100 H VAL 88 - HB3 LEU 387 far 0 100 0 - 7.9-61.9 Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 4.79 A): 2 out of 6 assignments used, quality = 0.99: H LEU 86 + HB2 LEU 87 OK 96 96 100 100 3.6-6.0 359/4.0=71, 1097/3.1=65, 1092=61, 377/3.0=58...(21) HZ PHE 47 + HB2 LEU 87 OK 76 78 98 100 1.9-5.7 296/3.0=65, 321/4.4=42, 290=40, 288/1.8=39...(15) HD1 TRP 72 - HB2 LEU 87 poor 16 71 23 - 4.0-9.6 HD1 TRP 72 - HB2 LEU 387 far 0 71 0 - 6.5-61.2 HZ PHE 47 - HB2 LEU 387 far 0 78 0 - 8.5-64.2 H LEU 86 - HB2 LEU 387 far 0 96 0 - 9.9-61.7 Violated in 1 structures by 0.01 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 2.1-3.3 4.0=100 H LEU 87 - HB2 LEU 387 far 0 97 0 - 8.4-62.3 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 1.8-4.1 4.4=92, 1119/1.8=89, 364/4.0=60, 3093/3.1=59...(23) H VAL 88 - HB2 LEU 387 far 0 100 0 - 9.7-61.3 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 3.4-3.8 4.0=100 H LEU 87 - HB3 LEU 387 far 0 97 0 - 6.6-61.7 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 12 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 28 100 35 80 2.5-6.5 2997/3110=27, 3067/3134=25, 2.3/3114=18, 4.0/3124=17...(13) ?HB3 LEU 73 - QD2 LEU 87 far 12 95 13 - 1.6-6.9 QD1 LEU 65 - QD2 LEU 87 far 10 96 10 - 3.7-7.7 QD1 LEU 87 - QD2 LEU 387 far 5 100 5 - 3.0-12.9 ?HB3 LEU 73 - QD2 LEU 387 far 2 95 3 - 3.2-35.0 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 4.6-8.5 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 5.3-9.4 QD1 LEU 84 - QD2 LEU 387 far 0 100 0 - 6.5-11.2 QD2 LEU 45 - QD2 LEU 387 far 0 96 0 - 7.5-15.9 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 7.6-10.9 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 8.0-07.3 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 1.5-3.9 3115/2.1=59, 2.1/3134=57, ~3133=28, 3125/2.1=27...(25) HB3 ARG 44 - QD2 LEU 87 poor 15 81 48 38 2.2-7.4 206/204=11, 195/192=9, 217/215=7, 3125/2.1=6...(8) ?HB3 LEU 73 - QD2 LEU 87 poor 14 39 38 - 1.6-6.9 QD1 LEU 73 - QD2 LEU 387 far 5 99 5 - 4.2-12.0 HB3 ARG 44 - QD2 LEU 387 far 4 81 5 - 3.6-33.9 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 4.8-8.2 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 8.4-09.0 Violated in 12 structures by 0.31 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 3 out of 14 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD2 LEU 87 OK 49 100 53 94 1.5-6.7 ~3049=28, 342/3114=28, 3066/3134=26, 3076/1106=24...(20) HG LEU 84 + QD2 LEU 87 OK 20 92 28 80 2.8-7.8 3.7/3124=27, 2993/3110=27, 2.5/3114=24, 2992/2.1=17...(9) HG LEU 87 - QD2 LEU 387 far 5 100 5 - 3.1-34.2 HG3 PRO 112 - QD2 LEU 87 far 2 87 3 - 3.3-23.4 QB ARG 48 - QD2 LEU 387 far 2 81 3 - 3.7-25.2 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 4.7-12.1 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 5.1-8.4 HB3 ARG 74 - QD2 LEU 387 far 0 99 0 - 5.2-33.5 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 5.5-11.8 HG LEU 86 - QD2 LEU 387 far 0 100 0 - 6.1-33.7 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 6.4-31.4 HG LEU 84 - QD2 LEU 387 far 0 92 0 - 8.1-33.7 HB3 GLU 41 - QD2 LEU 387 far 0 99 0 - 8.6-33.4 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 2 out of 9 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.2-3.2 3.1=100 HB VAL 88 + QD2 LEU 87 OK 33 100 40 82 1.6-6.8 3160/3093=33, 3122/2.1=20, 6.0/847=20, 1110/1106=18...(11) HB2 LEU 87 - QD2 LEU 387 far 2 100 3 - 3.9-34.7 HG2 GLU 41 - QD2 LEU 87 far 0 97 0 - 6.7-12.6 HB VAL 88 - QD2 LEU 387 far 0 100 0 - 7.5-31.3 HG2 GLU 41 - QD2 LEU 387 far 0 97 0 - 8.1-31.9 HG3 GLU 60 - QD2 LEU 387 far 0 63 0 - 8.3-37.2 QB GLN 107 - QD2 LEU 87 far 0 65 0 - 8.6-20.9 QG GLU 125 - QD2 LEU 87 far 0 78 0 - 9.6-25.9 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 22 assignments used, quality = 0.76: HB2 LEU 86 + QD2 LEU 87 OK 57 98 63 94 1.7-6.6 4.1/3091=29, 3.2/1097=26, 3117/2.1=24, 5.4/847=18...(23) QB LEU 84 + QD2 LEU 87 OK 44 100 45 98 1.7-6.4 3117/2.1=37, 2.5/3124=37, 2938/3134=29, 3011/3091=26...(25) ?HB3 LEU 73 - QD2 LEU 87 poor 10 28 35 - 1.6-6.9 HG2 ARG 70 - QD2 LEU 87 far 5 97 5 - 3.4-10.3 QE MET 83 - QD2 LEU 87 far 4 87 5 - 3.9-8.4 HG2 ARG 78 - QD2 LEU 87 far 2 95 3 - 4.2-13.1 HG LEU 89 - QD2 LEU 87 far 2 73 3 - 4.3-9.5 QB ARG 48 - QD2 LEU 387 far 2 65 3 - 3.7-25.2 HB2 LEU 86 - QD2 LEU 387 far 0 98 0 - 4.7-35.5 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 5.1-8.4 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 5.7-10.8 QE MET 83 - QD2 LEU 387 far 0 87 0 - 6.5-09.9 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 6.7-11.5 QB LEU 84 - QD2 LEU 387 far 0 100 0 - 6.9-17.3 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 7.4-12.4 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 8.0-30.3 HG2 ARG 78 - QD2 LEU 387 far 0 95 0 - 8.2-31.9 HB2 LEU 45 - QD2 LEU 387 far 0 100 0 - 8.2-36.4 HG3 PRO 109 - QD2 LEU 87 far 0 99 0 - 8.2-22.2 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 9.3-19.4 HG2 ARG 70 - QD2 LEU 387 far 0 97 0 - 9.7-34.6 Violated in 10 structures by 0.30 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 7 assignments used, quality = 0.97: QD1 LEU 73 + QD1 LEU 87 OK 97 99 100 98 1.4-3.0 3110/2.1=48, 2.1/3133=41, 1918=35, ~3134=26...(26) HB3 ARG 44 - QD1 LEU 87 poor 7 81 35 26 1.9-7.8 206/205=8, 3110/2.1=7, 3125/2.1=5, 3130/3.1=4...(7) ?HB3 LEU 73 - QD1 LEU 87 poor 7 39 60 31 2.1-5.9 1777/3133=12, 2940/3123=9, 1081/3097=6, 2939/3117=3...(7) HB3 ARG 44 - QD1 LEU 387 far 2 81 3 - 4.4-35.8 QD1 LEU 73 - QD1 LEU 387 far 0 99 0 - 4.8-11.6 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.1-7.7 Violated in 2 structures by 0.00 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 34 100 58 59 2.1-5.9 1895/3115=26, 1894/3133=23, 1933=18, 2961/2948=4...(7) QD2 LEU 87 - QD1 LEU 387 far 5 100 5 - 3.0-12.9 ?HB3 LEU 73 - QD1 LEU 387 far 2 100 3 - 4.0-32.9 HG LEU 65 - QD1 LEU 87 far 2 63 3 - 3.9-8.5 QG2 VAL 119 - QD1 LEU 87 far 0 78 0 - 9.4-13.9 HG LEU 65 - QD1 LEU 387 far 0 63 0 - 9.6-34.9 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 2 out of 21 assignments used, quality = 0.94: QB LEU 84 + QD1 LEU 87 OK 87 100 88 99 1.9-5.0 2.5/3123=51, 322=44, 3114/2.1=28, 2938/3133=27...(30) HB2 LEU 86 + QD1 LEU 87 OK 57 98 60 97 1.4-6.7 3.1/3049=49, 3114/2.1=36, 4.1/1104=30, 5.4/348=18...(26) HG2 ARG 70 - QD1 LEU 87 far 10 97 10 - 3.0-7.7 QE MET 83 - QD1 LEU 87 far 9 87 10 - 3.4-6.9 QB ARG 48 - QD1 LEU 387 far 2 65 3 - 4.4-25.7 QB ARG 48 - QD1 LEU 87 far 2 65 3 - 4.5-9.4 HB2 LEU 86 - QD1 LEU 387 far 0 98 0 - 4.7-34.9 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 4.7-13.1 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 4.9-9.9 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 6.3-9.6 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 6.7-11.1 QE MET 83 - QD1 LEU 387 far 0 87 0 - 7.0-10.4 HG2 ARG 78 - QD1 LEU 387 far 0 95 0 - 7.7-31.5 QB LEU 84 - QD1 LEU 387 far 0 100 0 - 7.7-16.6 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 7.9-10.9 HG3 PRO 109 - QD1 LEU 87 far 0 99 0 - 8.5-21.1 HB2 LEU 45 - QD1 LEU 387 far 0 100 0 - 8.5-38.3 HB2 ARG 108 - QD1 LEU 87 far 0 99 0 - 8.8-22.6 HG3 PRO 109 - QD1 LEU 387 far 0 99 0 - 8.9-29.2 Violated in 12 structures by 0.37 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 3 out of 14 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 58 100 60 96 1.6-6.3 2.1/3049=66, 3076/1104=26, 3066/3133=25, 342/3117=20...(19) HG LEU 84 + QD1 LEU 87 OK 43 92 53 89 3.0-6.4 3.7/3123=35, 2.5/3117=33, 2993/3115=29, 2992=26...(13) HG3 PRO 112 - QD1 LEU 87 far 9 87 10 - 3.7-23.0 QB ARG 48 - QD1 LEU 387 far 2 81 3 - 4.4-25.7 QB ARG 48 - QD1 LEU 87 far 2 81 3 - 4.5-9.4 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 4.8-10.5 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 5.1-30.7 HG LEU 87 - QD1 LEU 387 far 0 100 0 - 5.1-34.7 HG LEU 86 - QD1 LEU 387 far 0 100 0 - 5.2-33.4 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 6.9-13.1 HB3 ARG 74 - QD1 LEU 387 far 0 99 0 - 7.4-31.0 HB3 GLU 41 - QD1 LEU 387 far 0 99 0 - 8.1-35.3 HG LEU 84 - QD1 LEU 387 far 0 92 0 - 9.5-32.9 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.0-3.2 3.1=100 HB VAL 88 + QD1 LEU 87 OK 42 97 53 83 2.5-6.1 4.0/3098=30, 6.0/348=18, 1110/1104=18, 1084/1091=18...(13) HB2 LEU 87 - QD1 LEU 387 far 0 99 0 - 6.3-35.0 HG2 GLU 41 - QD1 LEU 387 far 0 89 0 - 7.2-33.9 HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 8.3-13.0 HB VAL 88 - QD1 LEU 387 far 0 97 0 - 10.0-32.0 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 10 assignments used, quality = 0.99: HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 1.5-4.1 3124/2.1=49, 318=45, 2.5/3117=39, 3128/2.1=39...(22) HA LEU 45 - QD1 LEU 87 far 0 100 0 - 5.2-10.1 HA LEU 62 - QD1 LEU 87 far 0 81 0 - 5.6-9.6 HA LEU 45 - QD1 LEU 387 far 0 100 0 - 6.9-39.6 HA LEU 84 - QD1 LEU 387 far 0 100 0 - 7.1-32.7 HA3 GLY 94 - QD1 LEU 387 far 0 100 0 - 8.4-37.0 HA3 GLY 94 - QD1 LEU 87 far 0 100 0 - 8.6-11.3 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 9.5-12.4 HA2 GLY 94 - QD1 LEU 387 far 0 63 0 - 9.6-36.9 HA2 GLY 94 - QD1 LEU 87 far 0 63 0 - 9.8-12.4 Violated in 3 structures by 0.05 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 10 assignments used, quality = 0.97: HA LEU 84 + QD2 LEU 87 OK 97 100 98 100 1.3-5.3 3123/2.1=86, 3128/2.1=60, 3017/3091=47, 3131/3.1=39...(21) HA LEU 45 - QD2 LEU 87 far 7 100 8 - 4.7-9.1 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 5.9-10.8 HA LEU 84 - QD2 LEU 387 far 0 100 0 - 6.6-32.8 HA3 GLY 94 - QD2 LEU 387 far 0 100 0 - 6.7-35.9 HA LEU 45 - QD2 LEU 387 far 0 100 0 - 7.0-37.7 HA3 GLY 94 - QD2 LEU 87 far 0 100 0 - 7.8-11.3 HA2 GLY 94 - QD2 LEU 387 far 0 63 0 - 8.0-35.8 HA LEU 93 - QD2 LEU 87 far 0 99 0 - 8.7-11.8 HA2 GLY 94 - QD2 LEU 87 far 0 63 0 - 9.1-12.4 Violated in 8 structures by 0.29 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + HG LEU 87 OK 99 99 100 100 1.7-4.4 3115/2.1=86, 3110/2.1=84, 2.1/3132=74, ~3134=63...(24) HB3 ARG 44 + HG LEU 87 OK 20 81 58 44 2.0-8.3 3110/2.1=13, 3130/3.0=12, 261/264=9, 3115/2.1=7...(8) ?HB3 LEU 73 - HG LEU 87 poor 13 39 33 - 3.0-7.6 QD2 LEU 62 - HG LEU 87 far 7 96 8 - 5.3-9.3 HB3 ARG 44 - HG LEU 387 far 2 81 3 - 5.7-60.8 QD1 LEU 73 - HG LEU 387 far 0 99 0 - 6.2-35.0 Violated in 0 structures by 0.00 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - HG LEU 87 far 15 100 15 - 3.5-6.9 QD1 LEU 65 - HG LEU 87 far 7 96 8 - 4.2-8.0 ?HB3 LEU 73 - HG LEU 87 far 2 95 3 - 3.0-7.6 QD1 LEU 87 - HG LEU 387 far 0 100 0 - 5.1-34.7 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 6.1-9.9 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 7.5-11.6 QD1 LEU 84 - HG LEU 387 far 0 100 0 - 9.2-33.9 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 far 12 100 13 - 3.0-7.6 QD2 LEU 87 - HG LEU 387 far 5 100 5 - 3.1-34.2 HG LEU 65 - HG LEU 87 far 5 63 8 - 4.6-9.6 QG2 VAL 119 - HG LEU 87 far 0 78 0 - 9.6-17.0 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 1 out of 8 assignments used, quality = 1.00: HA LEU 84 + HG LEU 87 OK 100 100 100 100 1.7-5.6 3123/2.1=93, 3124/2.1=82, 3131/3.0=54, 3017/3100=46...(17) HA LEU 62 - HG LEU 87 far 0 92 0 - 6.2-11.5 HA LEU 45 - HG LEU 87 far 0 100 0 - 6.3-10.9 HA LYS 80 - HG LEU 87 far 0 73 0 - 7.6-11.4 HA LEU 84 - HG LEU 387 far 0 100 0 - 9.1-60.0 HA3 GLY 94 - HG LEU 387 far 0 98 0 - 9.2-63.9 HA LEU 45 - HG LEU 387 far 0 100 0 - 9.6-65.3 HA3 GLY 94 - HG LEU 87 far 0 98 0 - 9.6-12.6 Violated in 6 structures by 0.17 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 6 assignments used, quality = 0.00: ?HB3 LEU 73 + HB2 LEU 87 far 2 32 8 - 3.7-8.5 HG2 ARG 70 + HB2 LEU 87 far 2 73 3 - 3.4-11.5 HB2 ARG 78 + HB2 LEU 87 far 0 87 0 - 5.9-16.4 HG LEU 89 + HB2 LEU 87 far 0 97 0 - 6.7-10.0 QD LYS 80 + HB2 LEU 87 far 0 81 0 - 8.9-12.8 Violated in 19 structures by 2.68 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 73 + HB2 LEU 87 OK 100 100 100 100 1.9-4.9 3115/3.1=84, 3110/3.1=82, 3125/3.0=65, ~3134=64...(24) HB3 ARG 44 + HB2 LEU 87 OK 29 92 73 44 3.0-8.1 261/252=14, 3125/3.0=13, 3110/3.1=13, 3115/3.1=6...(6) ?HB3 LEU 73 - HB2 LEU 87 poor 13 39 33 - 3.7-8.5 QD2 LEU 62 - HB2 LEU 87 far 10 99 10 - 6.0-9.0 HB3 ARG 44 - HB2 LEU 387 far 0 92 0 - 7.0-62.0 QD1 LEU 73 - HB2 LEU 387 far 0 100 0 - 7.8-34.1 Violated in 1 structures by 0.01 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 1 out of 8 assignments used, quality = 0.90: HA LEU 84 + HB2 LEU 87 OK 90 97 93 100 1.8-6.0 3123/3.1=69, 3128/3.0=60, 3124/3.1=59, 3017/4.0=50...(17) HA ARG 66 - HB2 LEU 87 poor 18 65 50 56 3.7-8.1 3844/6.9=18, 2430/6.9=16, 2431/3.1=13, 3821/4.4=9...(8) HA LEU 45 - HB2 LEU 87 far 0 97 0 - 7.3-10.5 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 7.4-11.3 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 8.2-12.6 HA3 GLY 94 - HB2 LEU 387 far 0 90 0 - 8.2-66.2 HA3 GLY 94 - HB2 LEU 87 far 0 90 0 - 8.9-12.4 HA2 GLY 94 - HB2 LEU 387 far 0 92 0 - 9.4-66.0 Violated in 10 structures by 0.29 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + HG LEU 87 OK 97 100 98 100 1.6-5.8 3134/2.1=94, 3133/2.1=89, 2.1/3125=62, ~3115=61...(22) QD2 LEU 73 - HG LEU 387 far 5 100 5 - 4.7-34.2 Violated in 6 structures by 0.14 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD1 LEU 87 OK 100 100 100 100 1.5-3.7 3134/2.1=78, 2.1/3115=77, 3132/2.1=51, ~3110=42...(29) QD2 LEU 73 - QD1 LEU 387 far 7 100 8 - 2.6-10.6 Violated in 0 structures by 0.00 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD2 LEU 87 OK 100 100 100 100 1.5-4.5 2.1/3110=63, 3133/2.1=57, 1780=41, 3132/2.1=40...(29) QD2 LEU 73 - QD2 LEU 387 far 7 100 8 - 2.6-12.2 Violated in 6 structures by 0.19 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 21 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 - 3.6-8.0 QD1 LEU 93 - HB2 PRO 126 far 2 61 3 - 5.0-23.5 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 5.4-10.6 QG1 VAL 77 - HB VAL 88 far 0 99 0 - 5.7-16.1 HB3 LEU 96 - HB2 PRO 126 far 0 89 0 - 5.8-23.4 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 6.8-18.4 QG2 VAL 77 - HB VAL 388 far 0 73 0 - 7.0-31.2 QD1 LEU 118 - HB VAL 88 far 0 78 0 - 7.1-16.4 QG1 VAL 77 - HB VAL 388 far 0 99 0 - 7.3-31.0 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 7.6-15.8 QG2 ILE 100 - HB VAL 88 far 0 97 0 - 7.8-17.1 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 7.8-17.7 QG2 VAL 77 - HB VAL 88 far 0 73 0 - 8.1-14.0 QD2 LEU 118 - HB VAL 88 far 0 100 0 - 8.3-14.3 HB3 LEU 96 - HB VAL 88 far 0 97 0 - 8.4-14.8 QD1 LEU 118 - HB VAL 388 far 0 78 0 - 9.1-33.8 QD2 LEU 118 - HB VAL 388 far 0 100 0 - 9.4-31.3 QD2 LEU 86 - HB VAL 388 far 0 83 0 - 9.4-32.6 Violated in 0 structures by 0.00 A. Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.86 A): 1 out of 11 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 119 - QG1 VAL 88 far 2 76 3 - 4.3-9.3 QG2 VAL 88 - QG1 VAL 77 far 0 99 0 - 5.4-14.2 QG2 VAL 88 - QG1 VAL 377 far 0 99 0 - 6.8-09.5 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 7.2-14.7 QG1 VAL 119 - QG1 VAL 77 far 0 75 0 - 8.7-21.9 QG1 VAL 119 - QG1 VAL 377 far 0 75 0 - 9.5-11.6 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 17 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 poor 15 83 35 51 2.9-6.6 8.6/676=12, 4.7/1107=11, 827/7.9=9, 1122/1121=9...(10) QD1 LEU 93 - QG2 VAL 88 far 2 71 3 - 3.6-9.0 QG1 VAL 77 - QG2 VAL 88 far 0 99 0 - 5.4-14.2 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 6.3-12.1 QD1 LEU 118 - QG2 VAL 388 far 0 78 0 - 6.5-10.8 QG1 VAL 77 - QG2 VAL 388 far 0 99 0 - 6.8-09.5 QG2 VAL 77 - QG2 VAL 388 far 0 73 0 - 6.8-09.6 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 7.0-14.9 QD2 LEU 86 - QG2 VAL 388 far 0 83 0 - 7.0-10.8 QG2 ILE 100 - QG2 VAL 88 far 0 97 0 - 7.8-15.5 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 7.9-13.2 QD2 LEU 118 - QG2 VAL 388 far 0 100 0 - 8.3-08.7 HB3 LEU 96 - QG2 VAL 88 far 0 97 0 - 8.5-13.3 QG2 ILE 100 - QG2 VAL 388 far 0 97 0 - 9.9-13.5 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 10 assignments used, quality = 0.70: QB LEU 84 + HA VAL 88 OK 70 81 93 94 3.9-5.8 3015/3.0=40, 3011/376=38, ~3020=32, 3001/3.0=32...(14) HG LEU 89 - HA VAL 88 far 12 100 13 - 5.1-7.9 HG2 ARG 70 - HA VAL 88 far 2 97 3 - 5.5-12.6 HB2 LEU 62 - HA VAL 88 far 0 87 0 - 6.6-8.6 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 6.9-9.0 HG3 PRO 109 - HA VAL 88 far 0 93 0 - 8.1-22.6 QD LYS 80 - HA VAL 88 far 0 99 0 - 8.5-13.9 HG3 PRO 109 - HA VAL 388 far 0 93 0 - 8.8-60.7 Violated in 19 structures by 0.59 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 2 out of 6 assignments used, quality = 0.92: QB ARG 66 + HA VAL 88 OK 83 85 98 100 4.0-6.0 2425/676=66, 2426/3.2=64, 2448/3.0=52, ~3144=50...(21) HB3 PRO 112 + HA VAL 88 OK 56 63 90 100 3.9-23.0 ~3794=50, 3796/3.2=47, ~3149=47, ~3777=46...(20) QB ALA 61 - HA VAL 88 far 7 95 8 - 4.8-8.3 HB3 PRO 112 - HA VAL 388 far 6 63 10 - 4.4-61.9 HG LEU 96 - HA VAL 88 far 0 99 0 - 7.9-12.9 HB3 PRO 109 - HA VAL 88 far 0 99 0 - 8.4-20.0 Violated in 2 structures by 0.01 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 65 + HA VAL 88 OK 96 97 100 99 1.8-4.8 291/88=66, 319/95=55, 1153/3155=48, 1171/3158=41...(12) HG2 ARG 44 - HA VAL 88 far 0 89 0 - 6.8-12.4 Violated in 0 structures by 0.00 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + HA VAL 88 OK 97 97 100 100 3.2-4.6 2262/3.2=76, 2374/3140=58, 3148/676=51, ~2270=51...(14) QD1 LEU 73 + HA VAL 88 OK 62 90 73 95 5.1-8.2 1927/376=50, 3148/676=33, 1124/3.0=29, 3115/6.2=24...(11) HB3 ARG 44 - HA VAL 88 far 5 100 5 - 6.1-11.6 HB3 ARG 44 - HA VAL 388 far 0 100 0 - 8.8-60.2 Violated in 0 structures by 0.00 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 2 out of 7 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 46 100 65 71 2.4-5.3 3107/1121=26, 4.0/1107=20, 356/676=14, 290/294=11...(13) QB GLN 107 - QG2 VAL 88 far 0 76 0 - 7.5-18.9 QG GLU 99 - QG2 VAL 388 far 0 90 0 - 8.9-22.9 HG2 GLU 41 - QG2 VAL 388 far 0 99 0 - 9.4-31.4 HB2 LEU 87 - QG2 VAL 388 far 0 100 0 - 9.8-34.6 QB GLN 107 - QG2 VAL 388 far 0 76 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 1 out of 9 assignments used, quality = 0.99: HB VAL 88 + QG1 VAL 88 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG1 VAL 88 far 2 100 3 - 3.7-6.8 HB VAL 88 - QG1 VAL 77 far 0 99 0 - 5.7-16.1 HG2 GLU 41 - QG1 VAL 377 far 0 93 0 - 6.3-33.1 HB VAL 88 - QG1 VAL 377 far 0 99 0 - 7.3-31.0 HG2 GLU 41 - QG1 VAL 77 far 0 93 0 - 7.6-21.0 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 7.9-10.1 HB2 LEU 87 - QG1 VAL 377 far 0 100 0 - 7.9-33.2 HB2 LEU 87 - QG1 VAL 77 far 0 100 0 - 8.3-15.2 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 12 assignments used, quality = 0.91: QG ARG 66 + QG2 VAL 88 OK 91 99 93 100 1.9-5.1 2.1/2425=61, 2411=58, 3.3/2429=51, 2412/2.1=42...(16) HG2 LYS 80 - QG2 VAL 88 far 2 76 3 - 4.3-12.5 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 5.5-11.1 QG ARG 48 - QG2 VAL 388 far 0 85 0 - 5.9-24.5 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 6.3-8.3 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 6.4-9.5 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 6.5-8.9 QB ALA 95 - QG2 VAL 388 far 0 95 0 - 9.0-17.5 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 9.3-10.8 QG ARG 74 - QG2 VAL 388 far 0 95 0 - 9.5-13.8 Violated in 14 structures by 0.34 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 3 out of 7 assignments used, quality = 0.98: QB ARG 66 + QG2 VAL 88 OK 94 95 100 100 1.6-4.0 3147/2.1=62, 2425=57, 2.1/3144=55, 2.5/2429=52...(18) HG3 PRO 112 + QG2 VAL 88 OK 50 68 78 95 1.6-22.9 1.8/3149=59, 3777/2.1=36, 3778=28, ~3789=27...(12) HG LEU 84 + QG2 VAL 88 OK 27 60 83 55 2.0-6.2 5.2/1089=17, ~3138=15, ~2998=13, ~3001=13...(6) HG3 PRO 112 - QG2 VAL 388 far 7 68 10 - 2.0-36.3 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 4.8-6.8 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 6.7-11.1 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 7.5-12.6 Violated in 1 structures by 0.02 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 2 out of 32 assignments used, quality = 0.87: QB GLU 76 + QG1 VAL 77 OK 66 77 88 97 3.3-4.9 2.5/2779=59, 4.0/2763=30, 1731/2.1=27, 3.4/2770=25...(14) HB2 LEU 65 + QG1 VAL 88 OK 62 78 90 88 1.9-5.5 1.8/2364=46, 2365=35, 4.6/945=24, 5.8/3147=17...(10) QB ARG 70 - QG1 VAL 88 far 5 97 5 - 4.1-9.2 QG PRO 75 - QG1 VAL 77 far 4 86 5 - 1.9-7.2 HB3 GLU 81 - QG1 VAL 77 far 3 59 5 - 4.4-13.3 HB2 PRO 109 - QG1 VAL 77 far 2 77 3 - 3.5-31.1 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 5.4-8.3 HB2 PRO 109 - QG1 VAL 388 far 0 78 0 - 5.7-33.0 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 5.8-11.4 QB GLU 76 - QG1 VAL 88 far 0 78 0 - 6.1-14.5 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 6.4-18.5 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 6.5-10.4 HB3 PRO 98 - QG1 VAL 388 far 0 83 0 - 6.7-45.0 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 6.8-17.3 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 7.0-11.3 HG LEU 93 - QG1 VAL 377 far 0 62 0 - 7.2-29.5 HB2 PRO 109 - QG1 VAL 377 far 0 77 0 - 7.3-28.5 QG PRO 75 - QG1 VAL 377 far 0 86 0 - 7.5-14.8 QB ARG 123 - QG1 VAL 88 far 0 100 0 - 7.7-14.8 HB VAL 104 - QG1 VAL 377 far 0 100 0 - 8.1-30.7 HB3 GLU 81 - QG1 VAL 377 far 0 59 0 - 8.2-29.0 HB3 GLN 101 - QG1 VAL 88 far 0 87 0 - 8.2-15.5 HG LEU 93 - QG1 VAL 77 far 0 62 0 - 8.5-22.6 HB VAL 104 - QG1 VAL 388 far 0 100 0 - 8.6-35.9 HB VAL 104 - QG1 VAL 77 far 0 100 0 - 9.1-29.9 HB3 GLN 101 - QG1 VAL 388 far 0 87 0 - 9.1-41.8 HB2 ARG 103 - QG1 VAL 388 far 0 65 0 - 9.2-36.3 QG PRO 75 - QG1 VAL 388 far 0 87 0 - 9.2-19.2 HB2 ARG 103 - QG1 VAL 88 far 0 65 0 - 9.6-17.4 HB2 LEU 65 - QG1 VAL 77 far 0 77 0 - 9.6-18.9 QB ARG 70 - QG1 VAL 377 far 0 97 0 - 9.7-18.8 HB2 GLU 53 - QG1 VAL 88 far 0 100 0 - 10.0-15.0 Violated in 11 structures by 0.16 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 13 assignments used, quality = 0.99: QB ARG 66 + QG1 VAL 88 OK 99 100 100 100 1.8-3.4 2426=57, 2425/2.1=50, 2.5/2430=40, 941/945=36...(22) HG2 GLN 91 - QG1 VAL 88 far 4 87 5 - 3.8-6.7 HB2 LYS 80 - QG1 VAL 77 far 2 88 3 - 3.4-11.2 HB3 PRO 109 - QG1 VAL 77 far 1 57 3 - 3.4-30.0 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 5.1-17.3 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 5.7-10.8 HB3 PRO 109 - QG1 VAL 377 far 0 57 0 - 6.4-27.8 HB3 PRO 109 - QG1 VAL 388 far 0 57 0 - 6.7-34.1 QB ARG 66 - QG1 VAL 77 far 0 99 0 - 7.1-14.0 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 7.1-13.6 HG2 ARG 103 - QG1 VAL 88 far 0 76 0 - 9.0-18.4 HB2 LEU 122 - QG1 VAL 88 far 0 99 0 - 9.1-14.4 QB ARG 66 - QG1 VAL 377 far 0 99 0 - 9.1-17.9 Violated in 6 structures by 0.09 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 62 + QG2 VAL 88 OK 99 100 100 99 1.8-4.2 2262/2.1=70, ~2270=37, 3747/3778=36, 3749/3149=35...(17) QD1 LEU 73 + QG2 VAL 88 OK 65 99 88 75 2.8-5.7 1927/1107=26, 1124/1121=16, 3115/6.6=13, 3110/6.6=13...(11) HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 5.7-11.8 HB3 ARG 44 - QG2 VAL 388 far 0 99 0 - 7.4-33.3 QD1 LEU 73 - QG2 VAL 388 far 0 99 0 - 8.2-10.3 Violated in 1 structures by 0.00 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.89: HG2 PRO 112 + QG2 VAL 88 OK 89 100 90 98 2.3-22.0 1.8/3778=52, 3789/2.1=50, ~3777=42, 3788=35...(13) HG2 PRO 112 - QG2 VAL 388 far 10 100 10 - 3.0-35.3 Violated in 13 structures by 2.10 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 3 out of 4 assignments used, quality = 0.94: HD2 ARG 66 + QG2 VAL 88 OK 83 96 88 99 2.8-5.9 2.5/3144=76, 3.3/2425=59, 4.6/2429=45, ~3147=36...(12) HA CYS 69 + QG2 VAL 88 OK 46 92 53 95 4.4-7.6 3.0/2561=46, 3.0/2557=46, 3.6/992=32, 2554=29...(11) HB2 PHE 92 + QG2 VAL 88 OK 31 100 33 94 2.8-6.2 1158/1160=41, ~142=36, 473/4.3=33, ~2760=28...(9) HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 6.9-11.5 Violated in 8 structures by 0.11 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 11 assignments used, quality = 0.92: HA GLU 85 + QG2 VAL 88 OK 92 100 95 97 1.7-4.3 3032/2.1=66, 3045/1121=46, 3.0/1089=40, ~1084=33...(11) HA ALA 63 - QG2 VAL 88 far 5 63 8 - 4.9-7.1 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.2-9.7 HA GLU 114 - QG2 VAL 388 far 0 93 0 - 7.4-29.9 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 7.8-17.9 HA TYR 52 - QG2 VAL 88 far 0 63 0 - 8.4-11.4 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 8.6-11.8 HA3 GLY 39 - QG2 VAL 388 far 0 97 0 - 9.0-30.6 HA LEU 96 - QG2 VAL 88 far 0 99 0 - 9.4-12.5 HD2 PRO 58 - QG2 VAL 388 far 0 87 0 - 9.8-34.1 HD2 PRO 58 - QG2 VAL 88 far 0 87 0 - 9.8-13.0 Violated in 14 structures by 0.60 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.60: H GLY 128 + HB2 PRO 126 OK 60 89 98 70 2.2-5.1 3704/1.8=32, 6.5=31, 2.5/586=10, ~582=10...(7) H ARG 70 - HB VAL 88 far 12 96 13 - 3.8-8.6 H ALA 115 - HB VAL 88 far 2 100 3 - 5.7-21.5 H GLY 121 - HB2 PRO 126 far 2 80 3 - 5.7-16.7 H ALA 115 - HB VAL 388 far 0 100 0 - 7.0-58.9 H VAL 104 - HB VAL 88 far 0 90 0 - 9.1-20.8 Violated in 2 structures by 0.08 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.96: HZ PHE 47 + HA VAL 88 OK 96 96 100 100 1.6-3.7 88=91, 2.2/95=67, 294/3.2=57, 293/3.2=57...(16) H LEU 86 - HA VAL 88 far 0 100 0 - 6.3-6.9 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 6.5-13.1 HD1 TRP 72 - HA VAL 388 far 0 92 0 - 9.9-59.4 Violated in 1 structures by 0.01 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 8 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 1.5-3.2 95=96, 2.2/88=85, 316/3.2=65, ~294=38...(22) H GLU 67 - HA VAL 88 far 2 87 3 - 5.3-7.9 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 6.3-10.8 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 6.4-12.5 H TRP 72 - HA VAL 88 far 0 73 0 - 7.1-11.2 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 8.0-58.4 QE PHE 47 - HA VAL 388 far 0 100 0 - 8.9-46.1 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 9.7-59.9 Violated in 0 structures by 0.00 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 1 out of 4 assignments used, quality = 0.99: H GLN 91 + HA VAL 88 OK 99 99 100 100 3.0-4.3 1160/3.2=78, 1159/3.2=66, 85/88=65, 413/3158=56...(12) H ALA 115 - HA VAL 88 far 0 76 0 - 7.7-20.1 H ALA 115 - HA VAL 388 far 0 76 0 - 8.8-59.0 H GLN 91 - HA VAL 388 far 0 99 0 - 9.1-66.5 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 4 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.5-3.6 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 6.4-8.3 H ALA 116 - HA VAL 88 far 0 93 0 - 8.5-18.1 H ALA 116 - HA VAL 388 far 0 93 0 - 9.1-59.5 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 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.92: H PHE 92 + HA VAL 88 OK 92 92 100 100 2.2-4.1 413/3155=63, 2769/3.2=57, 1165/3.0=50, 1171/3140=46...(14) Violated in 0 structures by 0.00 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.81: H LEU 89 + HB VAL 88 OK 81 81 100 100 1.7-4.1 4.4=96, 3166/2.1=83, 365/4.0=57, 3163/2.1=52...(15) H LEU 68 - HB VAL 88 far 9 90 10 - 5.5-9.8 H ALA 116 - HB VAL 88 far 0 76 0 - 6.8-19.8 H ALA 116 - HB VAL 388 far 0 76 0 - 8.3-59.4 H SER 79 - HB VAL 88 far 0 96 0 - 9.7-14.1 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 2.1-3.6 4.0=94, 3161/2.1=82, 2768/2.1=73, 401/4.4=42...(18) Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.5-2.5 1121=92, 2768/2.1=55, 3.0/676=55, 3160/2.1=52...(23) 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 1 assignment used, quality = 0.97: H ARG 66 + QG2 VAL 88 OK 97 97 100 100 1.9-5.1 944=97, 945/2.1=74, 3.0/2429=73, 941/2425=63...(15) Violated in 4 structures by 0.17 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.70: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 1.5-3.9 4.3=93, 3166/2.1=77, 3.6/676=70, 3159/2.1=67...(20) H LEU 68 + QG2 VAL 88 OK 25 73 40 86 4.5-8.0 2446/2429=30, 6.5/2425=26, 217/3164=23, 5.8/2554=18...(10) H SER 79 - QG2 VAL 88 far 0 100 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 2 out of 8 assignments used, quality = 0.99: QE PHE 47 + QG2 VAL 88 OK 98 98 100 100 2.2-4.5 316=96, 2.2/294=70, 2.2/3165=66, 95/3.2=56...(27) H GLU 67 + QG2 VAL 88 OK 67 97 70 99 4.0-6.7 3.6/2429=61, 952/2425=56, 210/944=54, 4.2/3144=49...(12) HZ2 TRP 72 - QG2 VAL 88 far 9 95 10 - 5.1-9.7 HH2 TRP 72 - QG2 VAL 88 far 0 83 0 - 5.5-8.7 HZ2 TRP 72 - QG2 VAL 388 far 0 95 0 - 5.8-31.8 HH2 TRP 72 - QG2 VAL 388 far 0 83 0 - 6.8-32.3 QE PHE 47 - QG2 VAL 388 far 0 98 0 - 8.0-21.6 H ILE 100 - QG2 VAL 388 far 0 90 0 - 9.9-38.9 Violated in 2 structures by 0.03 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.71: QD PHE 47 + QG2 VAL 88 OK 71 87 83 100 3.4-6.3 2.2/316=75, 2761/2.1=59, 3.8/294=52, ~95=35...(11) QD PHE 47 - QG2 VAL 388 far 0 87 0 - 8.6-22.2 Violated in 16 structures by 0.65 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 10 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 100 1.8-3.7 4.3=73, 3159/2.1=59, 365/2768=48, 3163/2.1=43...(18) H SER 79 - QG1 VAL 77 far 12 95 13 - 4.2-7.4 H ALA 116 - QG1 VAL 88 far 4 76 5 - 4.9-16.0 H LEU 89 - QG1 VAL 77 far 0 80 0 - 5.5-16.6 H LEU 68 - QG1 VAL 88 far 0 90 0 - 5.5-7.7 H ALA 116 - QG1 VAL 388 far 0 76 0 - 5.5-34.5 H LEU 89 - QG1 VAL 377 far 0 80 0 - 6.3-31.2 H ALA 116 - QG1 VAL 77 far 0 75 0 - 7.5-29.1 H SER 79 - QG1 VAL 377 far 0 95 0 - 7.6-30.4 H SER 79 - QG1 VAL 88 far 0 96 0 - 9.2-13.4 Violated in 2 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 1.9-3.8 3.9=83, 3161/2.1=76, 3160/2.1=63, 2448/3147=36...(24) H VAL 88 - QG1 VAL 377 far 0 75 0 - 7.0-32.7 H VAL 88 - QG1 VAL 77 far 0 75 0 - 7.1-15.3 Violated in 12 structures by 0.03 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.94: HB2 PHE 92 + HA LEU 89 OK 94 100 100 94 1.8-3.7 2.4/3192=46, 3185/856=42, 473/3.0=41, 3238/3177=26...(10) HE2 LYS 80 - HA GLN 82 far 0 52 0 - 6.4-9.6 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 6.9-11.5 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 8.6-14.2 HA CYS 69 - HA GLN 82 far 0 77 0 - 9.5-14.5 HA CYS 69 - HA LEU 89 far 0 97 0 - 9.7-12.1 HB2 CYS 49 - HA LEU 389 far 0 71 0 - 9.7-66.1 Violated in 1 structures by 0.04 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 2 out of 15 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 84 +?HB3 LEU 73 OK 22 51 88 49 2.4-5.9 3067/1781=45, 2573/2582=3, 2574/3170=2, 8.9/3051=1 QD1 LEU 87 -?HB3 LEU 73 poor 20 51 85 46 2.1-5.9 3133/1781=42, 3049/3051=5 QD1 LEU 84 - HB3 LEU 89 far 7 100 8 - 3.9-9.1 QD1 LEU 87 - HB3 LEU 89 far 7 100 8 - 5.1-8.0 QD1 LEU 87 -?HB3 LEU 373 far 1 51 3 - 4.0-32.9 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 5.6-7.6 QD2 LEU 45 - HB3 LEU 389 far 0 96 0 - 7.4-34.0 QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 9.2-30.5 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 24 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 QB LEU 84 -?HB3 LEU 73 poor 12 45 28 - 3.4-7.0 QB LEU 84 - HB3 LEU 89 far 12 96 13 - 2.2-7.6 HG2 ARG 70 -?HB3 LEU 73 lone 4 51 53 16 2.5-9.2 2.5/2582=8, 2574/3169=8 HG3 PRO 109 - HB3 LEU 389 far 2 100 3 - 5.1-61.4 HG3 PRO 109 - HB3 LEU 89 far 2 100 3 - 5.1-19.5 HB2 LEU 86 - HB3 LEU 89 far 2 81 3 - 5.2-7.3 HB2 LEU 86 -?HB3 LEU 373 far 2 35 5 - 2.3-62.8 HG2 ARG 78 -?HB3 LEU 73 far 1 30 5 - 4.2-12.1 QD LYS 80 -?HB3 LEU 73 far 1 51 3 - 4.6-10.6 HG3 ARG 123 - HB3 LEU 89 far 0 98 0 - 5.4-22.0 QD LYS 80 - HB3 LEU 89 far 0 100 0 - 5.8-13.0 HB2 ARG 108 - HB3 LEU 89 far 0 83 0 - 6.1-21.0 HG2 ARG 78 - HB3 LEU 89 far 0 71 0 - 7.7-16.8 HG2 ARG 78 - HB3 LEU 389 far 0 71 0 - 7.8-61.9 HB2 ARG 108 - HB3 LEU 389 far 0 83 0 - 7.8-57.5 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 7.9-12.0 HG2 ARG 70 - HB3 LEU 89 far 0 100 0 - 8.0-14.7 HB2 LEU 45 - HB3 LEU 389 far 0 96 0 - 8.5-57.7 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 19 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 43 3.4-5.9 6.8/1886=18, 5.1/1096=12, 5.0/1088=12, 3180/3.1=4...(6) QB GLN 107 - HB3 LEU 89 far 2 63 3 - 5.1-19.7 HB VAL 119 - HB3 LEU 89 far 0 100 0 - 6.4-14.3 HG2 PRO 58 - HB3 LEU 389 far 0 97 0 - 6.6-65.1 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 7.0-16.3 HG3 GLU 114 - HB3 LEU 389 far 0 100 0 - 7.9-57.4 QB GLN 107 - HB3 LEU 389 far 0 63 0 - 7.9-40.5 HG3 GLU 76 - HB3 LEU 389 far 0 95 0 - 8.7-56.7 HG3 GLU 76 - HB3 LEU 89 far 0 95 0 - 9.0-21.6 Violated in 0 structures by 0.00 A. Peak 3172 from c13no.peaks (1.34, 2.27, 42.58 ppm; 3.89 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 5.7-8.8 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 6.5-10.9 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 6.7-10.8 Violated in 0 structures by 0.00 A. Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 65 - HG LEU 89 far 2 96 3 - 5.5-11.9 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 5.8-11.8 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 5.9-9.6 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 1 out of 6 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 - 3.0-10.8 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 4.9-9.9 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 5.1-8.6 QD2 LEU 45 - HG LEU 389 far 0 96 0 - 7.9-32.2 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 11 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HG3 GLU 85 - HG LEU 89 poor 6 85 35 21 3.3-8.2 3171/3.0=16, 3180/2.1=6 HB VAL 119 - HG LEU 89 far 2 99 3 - 4.6-14.5 HG2 PRO 58 - HG LEU 389 far 2 89 3 - 4.9-67.7 QB GLN 107 - HG LEU 89 far 2 81 3 - 5.6-17.7 QB GLN 107 - HG LEU 389 far 0 81 0 - 6.4-42.7 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 6.9-15.7 HG3 GLU 114 - HG LEU 389 far 0 99 0 - 7.1-57.9 HG3 GLU 76 - HG LEU 389 far 0 99 0 - 8.0-56.7 HG3 GLU 76 - HG LEU 89 far 0 99 0 - 9.3-24.0 QG GLU 125 - HG LEU 89 far 0 68 0 - 9.7-24.9 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 1 out of 11 assignments used, quality = 0.98: QD2 LEU 62 + HA LEU 89 OK 98 100 100 98 2.2-5.2 147/3192=51, 3238/3168=41, 2314/3.0=37, 2262/6.0=36...(14) QD1 LEU 73 - HA GLN 82 far 8 77 10 - 4.9-7.4 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 7.7-10.0 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 8.1-11.6 HB3 ARG 44 - HA LEU 389 far 0 100 0 - 9.0-55.8 QD1 LEU 73 - HA GLN 382 far 0 77 0 - 9.0-32.3 HB3 ARG 44 - HA GLN 82 far 0 82 0 - 9.3-17.5 HB3 ARG 44 - HA LEU 89 far 0 100 0 - 9.3-15.2 HB3 ARG 44 - HA GLN 382 far 0 82 0 - 10.0-53.9 Violated in 4 structures by 0.09 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 2.0-3.2 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 5 100 5 - 3.9-7.8 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 6.2-9.8 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 6.6-11.2 HB3 LEU 86 - QD1 LEU 345 far 0 61 0 - 6.9-34.5 HB3 LEU 86 - QD1 LEU 45 far 0 61 0 - 8.1-15.9 HB3 LEU 89 - QD1 LEU 345 far 0 60 0 - 8.9-31.8 HB3 LEU 65 - QD1 LEU 45 far 0 54 0 - 9.4-13.5 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 9.6-35.7 Violated in 0 structures by 0.00 A. Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 2 out of 23 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 100 2.0-2.4 3.1=94, 3.0/749=37, 3183/2.1=29, ~1942=28...(15) QB LEU 84 - QD1 LEU 89 far 11 85 13 - 2.4-8.0 HG3 PRO 109 - QD1 LEU 89 poor 10 96 33 34 2.5-16.5 1262/3194=10, 6.0/3713=9, 5.0/1258=9, 6.0/3715=7 HG3 PRO 109 - QD1 LEU 389 far 7 96 8 - 2.3-35.0 HB3 ARG 108 - QD1 LEU 89 far 5 65 8 - 3.3-16.8 HB2 ARG 108 - QD1 LEU 89 far 5 65 8 - 4.0-17.3 HB2 LEU 86 - QD1 LEU 89 far 3 63 5 - 4.4-7.9 QD LYS 80 - QD1 LEU 89 far 2 100 3 - 3.1-12.2 HG3 ARG 123 - QD1 LEU 89 far 2 90 3 - 4.3-18.2 HB2 ARG 108 - QD1 LEU 389 far 2 65 3 - 4.6-32.8 HB3 ARG 108 - QD1 LEU 389 far 0 65 0 - 5.9-32.6 HB2 LEU 45 - QD1 LEU 389 far 0 85 0 - 6.9-29.8 HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 7.2-15.0 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 7.2-10.4 HB2 LEU 86 - QD1 LEU 345 far 0 31 0 - 7.7-35.4 HG3 ARG 103 - QD1 LEU 89 far 0 99 0 - 8.4-16.5 HG2 ARG 70 - QD1 LEU 89 far 0 99 0 - 8.5-14.2 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 9.3-39.7 QB LEU 84 - QD1 LEU 45 far 0 45 0 - 9.7-14.2 HG LEU 89 - QD1 LEU 345 far 0 60 0 - 9.9-30.0 Violated in 0 structures by 0.00 A. Peak 3180 from c13no.peaks (2.28, 0.81, 26.01 ppm; 3.43 A): 1 out of 17 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 1.9-3.2 3.1=100 HG3 GLU 85 - QD1 LEU 89 lone 7 85 63 12 2.1-6.3 3171/3.1=10, 3176/2.1=3 QB GLN 107 - QD1 LEU 89 far 6 81 8 - 3.0-15.2 HB2 PRO 38 - QD1 LEU 45 far 3 56 5 - 4.5-11.4 HG3 GLU 114 - QD1 LEU 89 far 2 99 3 - 4.7-14.2 HG3 GLU 114 - QD1 LEU 389 far 2 99 3 - 4.9-32.9 QB GLN 107 - QD1 LEU 389 far 2 81 3 - 4.0-18.8 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 5.4-10.2 HG3 GLU 76 - QD1 LEU 389 far 0 99 0 - 5.5-28.9 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 5.7-12.1 HG2 PRO 58 - QD1 LEU 389 far 0 89 0 - 5.9-39.7 HG3 GLU 85 - QD1 LEU 345 far 0 45 0 - 7.1-31.9 HG3 GLU 76 - QD1 LEU 89 far 0 99 0 - 7.6-19.7 QG GLU 125 - QD1 LEU 89 far 0 68 0 - 8.5-21.0 HG2 PRO 40 - QD1 LEU 345 far 0 56 0 - 9.3-38.2 HB2 LEU 89 - QD1 LEU 345 far 0 54 0 - 9.4-31.8 HG2 PRO 58 - QD1 LEU 89 far 0 89 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 - HG LEU 89 poor 20 81 48 52 2.0-8.3 2.1/3270=17, 3266=16, 3278/3.7=10, 369/3.0=8...(9) HG LEU 73 - HG LEU 89 far 0 65 0 - 8.8-14.4 QD1 LEU 45 - HG LEU 389 far 0 100 0 - 9.9-30.0 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 25 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 114 - QD2 LEU 89 far 12 99 13 - 4.4-14.9 HG3 GLU 85 - QD2 LEU 89 far 11 85 13 - 3.8-7.4 HB VAL 119 - QD2 LEU 89 far 7 99 8 - 3.8-12.3 QB GLN 107 - QD2 LEU 89 far 4 81 5 - 3.4-15.1 HG3 GLU 114 - QD2 LEU 389 far 2 99 3 - 4.1-32.8 HG2 PRO 58 - QD2 LEU 389 far 2 89 3 - 4.7-39.5 QB GLN 107 - QD2 LEU 389 far 0 81 0 - 5.4-19.5 HG3 GLU 85 - QD2 LEU 345 far 0 81 0 - 5.7-34.1 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 6.6-11.4 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 6.8-12.9 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 7.4-12.8 HB VAL 119 - QD2 LEU 389 far 0 99 0 - 7.8-38.8 HB2 LEU 89 - QD2 LEU 345 far 0 92 0 - 7.9-34.0 HG3 GLU 76 - QD2 LEU 389 far 0 99 0 - 8.1-29.0 HG3 GLU 76 - QD2 LEU 89 far 0 99 0 - 8.2-19.9 QG GLU 125 - QD2 LEU 89 far 0 68 0 - 8.5-21.2 QB GLN 107 - QD2 LEU 345 far 0 77 0 - 8.8-12.3 HG2 PRO 40 - QD2 LEU 345 far 0 94 0 - 8.9-38.5 HG2 PRO 97 - QD2 LEU 89 far 0 99 0 - 9.1-14.3 HG2 PRO 97 - QD2 LEU 389 far 0 99 0 - 9.4-43.6 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 9.4-13.6 HB2 PRO 38 - QD2 LEU 89 far 0 97 0 - 9.6-23.9 HG3 GLU 67 - QD2 LEU 45 far 0 70 0 - 9.7-15.1 QG GLU 54 - QD2 LEU 389 far 0 93 0 - 9.7-29.0 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 23 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=78, 1.8/1942=49, 3.0/764=43, ~1939=31...(13) HG3 PRO 109 - QD2 LEU 89 poor 10 96 43 25 1.8-16.8 1682/1680=15, 1262/3199=8, 3179/2.1=4 HG3 PRO 109 - QD2 LEU 389 far 10 96 10 - 1.8-37.3 QB LEU 84 - QD2 LEU 89 far 8 85 10 - 3.9-7.7 HB3 ARG 108 - QD2 LEU 89 far 5 65 8 - 2.3-17.8 HB2 ARG 108 - QD2 LEU 89 far 3 65 5 - 3.3-18.1 QD LYS 80 - QD2 LEU 89 far 0 100 0 - 4.6-12.2 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 4.7-10.3 HG3 ARG 123 - QD2 LEU 89 far 0 90 0 - 4.7-18.1 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 5.5-8.9 HB2 ARG 108 - QD2 LEU 389 far 0 65 0 - 5.6-34.0 HB3 ARG 108 - QD2 LEU 389 far 0 65 0 - 5.7-34.5 HB2 LEU 86 - QD2 LEU 345 far 0 59 0 - 6.6-37.6 HG3 ARG 103 - QD2 LEU 89 far 0 99 0 - 7.4-14.7 HG LEU 89 - QD2 LEU 345 far 0 98 0 - 7.9-32.2 HG3 ARG 103 - QD2 LEU 389 far 0 99 0 - 8.7-38.9 HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 8.9-14.5 QB LEU 84 - QD2 LEU 345 far 0 81 0 - 9.2-22.3 HG2 ARG 70 - QD2 LEU 89 far 0 99 0 - 9.3-14.1 HB2 LEU 45 - QD2 LEU 389 far 0 85 0 - 9.4-30.2 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 10 assignments used, quality = 0.97: HB3 LEU 89 + QD2 LEU 89 OK 97 100 100 97 2.1-3.2 3.1=86, 2.9/856=49, 1131/3198=23, ~859=19...(8) HB3 LEU 62 - QD2 LEU 89 far 2 76 3 - 3.7-9.6 HB3 LEU 86 - QD2 LEU 345 far 0 98 0 - 5.1-36.8 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 5.2-8.9 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 5.3-9.7 HB3 LEU 89 - QD2 LEU 345 far 0 98 0 - 7.4-34.0 HB3 LEU 65 - QD2 LEU 45 far 0 92 0 - 8.5-12.1 HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 8.7-15.4 Violated in 11 structures by 0.10 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 2 out of 7 assignments used, quality = 0.99: HB2 PHE 92 + QD2 LEU 89 OK 98 100 100 99 2.4-5.3 2.4/3200=70, 3168/856=65, 3234=42, 473/4.8=34...(11) HB2 CYS 49 + QD2 LEU 45 OK 30 83 88 41 2.7-5.8 2002/6.3=21, 7.1/1954=19, 6.9/1943=4, 6.1/1944=4 HD2 ARG 66 - QD2 LEU 89 far 2 97 3 - 5.6-11.8 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 6.4-10.9 HB2 CYS 49 - QD2 LEU 389 far 0 87 0 - 6.8-36.3 HE2 LYS 80 - QD2 LEU 89 far 0 87 0 - 7.0-14.2 HA CYS 69 - QD2 LEU 89 far 0 89 0 - 9.6-11.9 Violated in 4 structures by 0.08 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 2 out of 8 assignments used, quality = 0.88: H GLU 90 + HG LEU 89 OK 85 85 100 100 2.6-4.9 1145=83, 1144/3.0=78, 1146/3.0=73, 412/3187=58...(10) H GLY 94 + HG LEU 89 OK 24 98 33 75 5.4-9.4 430/1167=53, 1180/3266=17, 1179/3270=17, 3208/6.7=15 H ALA 117 - HG LEU 89 far 0 99 0 - 6.6-13.9 H VAL 77 - HG LEU 389 far 0 92 0 - 7.7-58.7 H VAL 77 - HG LEU 89 far 0 92 0 - 7.9-20.0 H GLY 94 - HG LEU 389 far 0 98 0 - 8.2-67.6 H ALA 61 - HG LEU 389 far 0 76 0 - 8.7-68.6 H ALA 117 - HG LEU 389 far 0 99 0 - 9.6-62.8 Violated in 0 structures by 0.00 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 6 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 2.0-4.6 5.2=95, 3196/2.1=94, 1131/3.0=92, 404/1145=77...(13) H ALA 116 - HG LEU 89 far 5 100 5 - 6.5-15.8 H GLN 59 - HG LEU 389 far 2 85 3 - 4.9-67.8 H ALA 116 - HG LEU 389 far 0 100 0 - 7.7-62.4 H GLY 127 - HG LEU 89 far 0 85 0 - 8.8-31.1 H GLN 101 - HG LEU 89 far 0 96 0 - 9.1-17.3 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 7 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.1-3.0 4.0=100 H GLN 59 - HB3 LEU 389 far 0 97 0 - 6.0-65.3 H ALA 116 - HB3 LEU 89 far 0 99 0 - 7.5-16.5 H ALA 116 - HB3 LEU 389 far 0 99 0 - 8.1-60.8 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 5 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.1-3.6 4.0=100 H ALA 116 - HB2 LEU 89 far 0 100 0 - 6.2-18.0 H GLN 59 - HB2 LEU 389 far 0 85 0 - 7.5-65.6 H ALA 116 - HB2 LEU 389 far 0 100 0 - 8.2-62.2 H GLN 101 - HB2 LEU 89 far 0 96 0 - 9.6-17.5 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 6 assignments used, quality = 0.93: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.7-2.9 2.9=100 H GLU 85 + HA GLN 82 OK 71 75 95 99 3.0-4.9 385=95, 356/3.6=35, 360/381=28, 355/7.0=14...(13) H GLU 85 - HA LEU 89 far 0 96 0 - 5.3-8.0 H LEU 118 - HA LEU 89 far 0 65 0 - 7.9-13.5 H LEU 118 - HA LEU 389 far 0 65 0 - 9.5-60.8 H GLN 82 - HA LEU 89 far 0 97 0 - 9.7-12.5 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 9 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 6.0-16.4 H LEU 89 - HA GLN 82 far 0 83 0 - 6.9-9.7 H ALA 116 - HA LEU 389 far 0 100 0 - 6.9-62.7 H GLN 59 - HA LEU 389 far 0 85 0 - 7.2-65.6 H GLN 101 - HA LEU 89 far 0 96 0 - 8.7-15.4 H GLN 101 - HA LEU 389 far 0 96 0 - 9.2-70.3 H GLY 127 - HA LEU 89 far 0 85 0 - 9.5-29.0 H GLN 59 - HA LEU 89 far 0 85 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 4.99 A): 1 out of 9 assignments used, quality = 0.98: QD PHE 92 + HA LEU 89 OK 98 98 100 100 2.6-5.0 2.4/3168=90, 147/3177=62, 3200/856=57, ~473=42...(14) HE22 GLN 107 - HA LEU 89 far 5 98 5 - 5.6-20.1 HE22 GLN 59 - HA LEU 389 far 2 100 3 - 5.9-64.9 H LEU 96 - HA LEU 89 far 0 68 0 - 6.5-9.7 HZ PHE 92 - HA LEU 89 far 0 89 0 - 6.7-8.8 QD PHE 92 - HA GLN 82 far 0 78 0 - 9.4-13.9 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 9.5-12.9 H PHE 50 - HA LEU 389 far 0 93 0 - 9.6-65.3 HZ PHE 92 - HA LEU 389 far 0 89 0 - 9.9-65.4 Violated in 1 structures by 0.03 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.83: HA SER 111 + QD1 LEU 89 OK 83 96 88 99 1.7-19.5 3737=88, 2.9/3194=55, ~3199=32, 3.8/3775=28...(8) HA SER 111 - QD1 LEU 389 far 10 96 10 - 1.9-35.2 HA SER 111 - QD1 LEU 345 far 0 54 0 - 9.3-30.8 Violated in 4 structures by 1.76 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.84: H SER 111 + QD1 LEU 89 OK 84 100 85 99 2.1-17.6 2.9/3193=67, 3199/2.1=66, 1264=54, 3.5/3713=37...(10) H SER 111 - QD1 LEU 389 far 10 100 10 - 2.9-35.6 H GLN 107 - QD1 LEU 89 far 5 99 5 - 4.8-16.8 H GLN 107 - QD1 LEU 389 far 2 99 3 - 5.5-33.5 Violated in 8 structures by 1.71 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 2 out of 8 assignments used, quality = 0.70: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 1.7-4.2 4.5=100 H LEU 93 + QD1 LEU 89 OK 26 60 65 68 3.4-6.4 1175/3.1=35, 3197/2.1=34, 1863/8.8=12, 4.0/396=5...(6) H LEU 45 - QD1 LEU 389 far 0 99 0 - 7.0-29.3 H ALA 102 - QD1 LEU 89 far 0 76 0 - 8.2-15.9 H LEU 62 - QD1 LEU 89 far 0 92 0 - 8.6-11.8 H ALA 102 - QD1 LEU 389 far 0 76 0 - 8.8-40.3 H LEU 93 - QD1 LEU 389 far 0 60 0 - 9.2-38.9 H LEU 62 - QD1 LEU 389 far 0 92 0 - 9.3-40.6 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.17 A): 1 out of 8 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.0-4.3 3.0/859=71, 1131/3.1=70, 4.8=65, 3198/2.1=61...(12) H ALA 116 - QD1 LEU 89 far 2 100 3 - 5.4-14.8 H GLN 59 - QD1 LEU 389 far 2 85 3 - 5.5-39.9 H ALA 116 - QD1 LEU 389 far 0 100 0 - 7.3-35.8 H GLN 101 - QD1 LEU 89 far 0 96 0 - 8.8-14.8 H GLY 127 - QD1 LEU 89 far 0 85 0 - 9.2-25.3 H LEU 68 - QD1 LEU 45 far 0 60 0 - 9.6-13.0 H GLN 59 - QD1 LEU 89 far 0 85 0 - 9.8-13.3 Violated in 9 structures by 0.03 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 1.9-4.2 690=82, 2.9/764=73, 1949/2.1=72, 688/2.1=72...(19) H LEU 93 + QD2 LEU 89 OK 66 83 95 83 3.0-5.3 4.5/3200=36, 1175/3.1=33, 444/3185=28, 3195/2.1=15...(11) H LEU 62 - QD2 LEU 89 far 0 99 0 - 6.1-11.2 H GLN 64 - QD2 LEU 89 far 0 92 0 - 7.8-12.2 H LEU 45 - QD2 LEU 389 far 0 100 0 - 9.4-29.6 H LEU 62 - QD2 LEU 389 far 0 99 0 - 9.9-38.7 Violated in 2 structures by 0.02 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 3.95 A): 2 out of 11 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.0-4.2 3.0/856=77, 1131/3184=66, 3196/2.1=65, 4.8=55...(17) H ALA 116 + QD2 LEU 89 OK 26 100 30 88 3.5-14.8 565/1287=46, 1691/1680=45, 979=44, 965/3200=20 H ALA 116 - QD2 LEU 389 far 10 100 10 - 5.1-36.5 H GLN 59 - QD2 LEU 389 far 0 85 0 - 5.8-39.7 H GLN 101 - QD2 LEU 89 far 0 96 0 - 6.9-13.4 H GLY 127 - QD2 LEU 89 far 0 85 0 - 7.3-24.0 H GLN 59 - QD2 LEU 89 far 0 85 0 - 7.5-13.2 H LEU 68 - QD2 LEU 45 far 0 98 0 - 8.4-11.6 H GLN 101 - QD2 LEU 389 far 0 96 0 - 8.4-42.8 H LEU 89 - QD2 LEU 345 far 0 98 0 - 9.0-35.8 H LEU 68 - QD2 LEU 89 far 0 100 0 - 9.0-12.9 Violated in 8 structures by 0.08 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.82: H SER 111 + QD2 LEU 89 OK 82 100 83 99 1.8-18.0 3194/2.1=81, 566/1287=49, ~3737=49, ~3193=47...(12) H SER 111 - QD2 LEU 389 far 10 100 10 - 2.0-36.2 H GLN 107 - QD2 LEU 89 far 7 99 8 - 5.3-16.2 H GLN 107 - QD2 LEU 389 far 0 99 0 - 6.3-35.5 H SER 111 - QD2 LEU 345 far 0 98 0 - 9.0-31.2 Violated in 6 structures by 1.47 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.87: QD PHE 92 + QD2 LEU 89 OK 87 97 93 97 2.1-6.3 2.4/3185=51, 1687/1680=46, 3192/856=33, 2760/6.5=19...(16) HE22 GLN 107 - QD2 LEU 89 far 5 63 8 - 3.9-17.4 HE22 GLN 59 - QD2 LEU 389 far 2 93 3 - 3.7-39.0 H LEU 96 - QD2 LEU 89 far 0 99 0 - 5.8-9.3 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 8.3-13.1 HE22 GLN 107 - QD2 LEU 389 far 0 63 0 - 8.3-36.2 H LEU 96 - QD2 LEU 389 far 0 99 0 - 8.6-40.0 QD PHE 92 - QD2 LEU 389 far 0 97 0 - 9.3-23.8 Violated in 8 structures by 0.40 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 QB GLU 90 - QG GLU 390 far 3 100 3 - 3.2-32.1 HG3 GLN 59 - QG GLU 390 far 2 78 3 - 3.1-47.2 QG GLN 82 - QG GLU 90 far 0 68 0 - 8.2-13.7 HG3 GLN 64 - QG GLU 390 far 0 97 0 - 8.3-50.6 HG2 GLU 113 - QG GLU 90 far 0 99 0 - 8.8-15.0 Violated in 0 structures by 0.00 A. Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.38 A): 1 out of 7 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-2.9 3.4=100 HA GLU 90 - QG GLU 390 far 2 99 3 - 5.4-47.0 HA LEU 96 - QG GLU 390 far 0 76 0 - 8.3-49.2 HA ALA 42 - QG GLU 90 far 0 90 0 - 8.3-16.5 HA LEU 68 - QG GLU 390 far 0 73 0 - 9.5-43.7 HA ALA 43 - QG GLU 390 far 0 100 0 - 9.7-42.8 HA ALA 43 - QG GLU 90 far 0 100 0 - 9.9-15.9 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 7 assignments used, quality = 0.95: HA LEU 87 + QB GLU 90 OK 95 100 100 95 1.8-3.6 407/1143=78, 120/201=67, 838/5.4=18, 346/8.3=11 HA LEU 87 - QB GLU 390 far 5 100 5 - 3.8-45.5 HA ALA 95 - QB GLU 390 far 2 100 3 - 4.2-51.9 HA PRO 38 - QB GLU 90 far 0 60 0 - 7.7-20.7 HA ALA 95 - QB GLU 90 far 0 100 0 - 7.8-10.1 HA GLU 41 - QB GLU 90 far 0 68 0 - 8.2-14.3 HA GLU 41 - QB GLU 390 far 0 68 0 - 9.5-39.5 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 2 out of 7 assignments used, quality = 0.87: QE PHE 47 + QB GLU 90 OK 76 81 100 94 2.3-6.1 402/1143=64, 425/1164=32, 98/4.0=29, 314/5.4=22...(9) HH2 TRP 72 + QB GLU 90 OK 46 99 48 99 4.0-9.0 201=98, 120/3204=49 HZ2 TRP 72 - QB GLU 90 poor 14 71 20 - 4.3-10.3 QE PHE 47 - QB GLU 390 far 4 81 5 - 2.5-30.7 HZ2 TRP 72 - QB GLU 390 far 4 71 5 - 6.0-41.5 HH2 TRP 72 - QB GLU 390 far 0 99 0 - 7.6-43.3 H GLU 67 - QB GLU 90 far 0 100 0 - 9.5-12.0 Violated in 5 structures by 0.10 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 2 out of 8 assignments used, quality = 0.97: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.0-2.3 3.3=100 H GLY 94 + QB GLU 90 OK 39 90 63 70 4.6-6.2 430/1164=30, 3208/2.5=28, 1861/5.5=16, 437/8.2=12...(8) H GLY 94 - QB GLU 390 far 2 90 3 - 4.3-48.4 H ALA 61 - QB GLU 390 far 1 57 3 - 5.2-47.9 H GLU 90 - QB GLU 390 far 0 96 0 - 6.3-46.0 H VAL 77 - QB GLU 390 far 0 78 0 - 7.8-45.6 H VAL 77 - QB GLU 90 far 0 78 0 - 8.9-17.6 H ALA 117 - QB GLU 90 far 0 100 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 1 out of 4 assignments used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.1-3.0 4.0=100 H GLN 91 - QB GLU 390 far 5 100 5 - 4.6-47.5 H GLY 128 - QB GLU 90 far 0 76 0 - 7.2-29.4 H VAL 119 - QB GLU 90 far 0 93 0 - 9.2-14.5 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 7 assignments used, quality = 0.94: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.9 3.0=100 H GLY 94 + HA GLU 90 OK 57 97 93 63 3.6-5.5 1861/5.3=17, 3206/2.5=17, 1176/3277=16, 430/6.9=16...(9) H ALA 61 - HA GLU 390 far 0 73 0 - 5.8-67.6 H GLY 94 - HA GLU 390 far 0 97 0 - 6.2-69.1 H GLU 90 - HA GLU 390 far 0 87 0 - 7.1-65.7 H ALA 117 - HA GLU 90 far 0 100 0 - 8.6-15.2 H VAL 77 - HA GLU 390 far 0 90 0 - 8.8-61.9 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 6 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 - 7.7-12.8 QG2 THR 56 - HG2 GLN 391 far 0 100 0 - 9.3-41.4 HG3 GLN 91 - HG2 GLN 391 far 0 100 0 - 9.7-71.0 HB2 LEU 73 - HG2 GLN 91 far 0 76 0 - 10.0-15.4 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 7 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 6.6-9.7 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 8.1-21.5 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 8.6-13.2 HG2 ARG 123 - HG3 GLN 91 far 0 78 0 - 9.1-21.2 HG3 PRO 112 - HG3 GLN 391 far 0 78 0 - 9.2-61.8 HG2 GLN 91 - HG3 GLN 391 far 0 99 0 - 9.7-71.0 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 LEU 87 - HG3 GLN 91 poor 13 100 33 39 2.3-8.5 288/295=16, ~838=11, ~3218=7, 3.1/3215=5...(6) QB GLN 91 - HG3 GLN 391 far 0 100 0 - 7.5-50.8 HB3 LEU 87 - HG3 GLN 391 far 0 100 0 - 8.1-66.4 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 5 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 LEU 87 - HG2 GLN 91 poor 6 99 23 25 2.1-8.7 ~838=9, 3211/1.8=7, ~3218=6, 3.1/3213=3 QB GLN 91 - HG2 GLN 391 far 0 100 0 - 8.5-51.7 HB3 LEU 87 - HG2 GLN 391 far 0 99 0 - 8.9-65.7 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 8 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 2.8-4.7 2.1/3214=87, 3215/1.8=74, ~3216=66, 3219/4.0=60...(15) QD1 LEU 87 - HG2 GLN 91 poor 9 85 28 38 2.9-8.6 3218/2.5=19, 1154/4.9=8, 3215/1.8=8, ~3211=6 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 6.8-9.9 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 6.9-9.3 QD2 LEU 89 - HG2 GLN 391 far 0 81 0 - 7.9-35.8 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.1-11.3 QD1 LEU 87 - HG2 GLN 391 far 0 85 0 - 8.9-37.1 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 65 + HG2 GLN 91 OK 97 100 98 100 1.8-5.5 3216/1.8=79, 2.1/3213=56, 3217/2.5=54, 779/776=44...(16) HG2 ARG 44 - HG2 GLN 91 far 2 99 3 - 4.4-12.0 Violated in 2 structures by 0.11 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 91 OK 100 100 100 100 2.2-5.4 2.1/3216=87, 3213/1.8=69, ~3214=62, 3219/4.0=56...(14) QD1 LEU 87 - HG3 GLN 91 poor 10 95 23 48 3.7-8.5 3218/2.5=18, 292/295=17, 1154/1155=9, 3.1/3211=8...(6) QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 6.3-9.9 QD2 LEU 89 - HG3 GLN 391 far 0 92 0 - 6.6-34.6 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 7.4-9.4 QD1 LEU 87 - HG3 GLN 391 far 0 95 0 - 8.3-37.7 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.6-11.0 QD1 LEU 65 - HG3 GLN 391 far 0 100 0 - 9.6-38.7 Violated in 8 structures by 0.14 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 65 + HG3 GLN 91 OK 97 100 98 100 1.8-5.5 3214/1.8=72, 2.1/3215=54, 3217/2.5=49, ~3213=39...(14) HG2 ARG 44 - HG3 GLN 91 far 2 100 3 - 4.9-11.8 QD2 LEU 65 - HG3 GLN 391 far 0 100 0 - 9.4-41.2 Violated in 2 structures by 0.15 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 1.6-4.6 3216/2.5=85, 3214/2.5=84, 1153/3.4=67, 1171/4.0=62...(19) HG2 ARG 44 - QB GLN 91 lone 2 99 23 7 4.6-9.2 319/314=7 QD2 LEU 65 - QB GLN 391 far 0 100 0 - 8.5-25.2 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 1.9-4.1 3219/2.5=76, 2.1/3217=71, 3215/2.5=65, 3213/2.5=65...(20) QD1 LEU 87 + QB GLN 91 OK 49 85 93 62 3.0-6.3 3.9/838=22, 318/314=15, 292/288=15, 1154/3.4=11...(9) QD2 LEU 89 + QB GLN 91 OK 36 81 50 90 4.9-7.1 3200/6.0=32, 1170/4.0=26, 856/7.3=24, 3185/6.2=24...(11) QD2 LEU 45 - QB GLN 91 far 5 60 8 - 5.8-9.0 QD1 LEU 87 - QB GLN 391 far 0 85 0 - 6.5-20.8 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.1-9.4 QD2 LEU 89 - QB GLN 391 far 0 81 0 - 7.5-19.3 QD1 LEU 65 - QB GLN 391 far 0 100 0 - 9.2-23.0 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 1 out of 8 assignments used, quality = 0.92: QD1 LEU 65 + HA GLN 91 OK 92 100 93 100 4.4-6.1 2401/3.6=64, 284/83=63, 3230/5.4=47, 3215/4.0=46...(20) QD2 LEU 89 - HA GLN 91 far 8 81 10 - 5.7-7.9 QD1 LEU 87 - HA GLN 91 far 4 85 5 - 5.6-8.6 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 6.6-10.7 QD2 LEU 89 - HA GLN 391 far 0 81 0 - 7.1-35.1 QD1 LEU 87 - HA GLN 391 far 0 85 0 - 7.4-36.3 QD1 LEU 65 - HA GLN 391 far 0 100 0 - 9.0-39.5 QD1 LEU 84 - HA GLN 91 far 0 85 0 - 9.7-11.8 Violated in 19 structures by 0.65 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 1 out of 8 assignments used, quality = 0.79: HA3 GLY 94 + HA GLN 91 OK 79 100 100 80 3.2-4.1 3.6/1860=37, 3.0/1861=36, 428/3.6=24, 5.9/1863=22...(7) HA3 GLY 94 - HA GLN 391 far 2 100 3 - 2.7-71.6 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.4-7.1 HA LEU 45 - HA GLN 91 far 0 98 0 - 6.7-10.7 HA LEU 93 - HA GLN 391 far 0 100 0 - 7.0-67.1 HA LEU 62 - HA GLN 91 far 0 65 0 - 7.8-9.1 HA LEU 84 - HA GLN 91 far 0 98 0 - 9.2-11.0 HD3 PRO 126 - HA GLN 91 far 0 78 0 - 9.6-28.1 Violated in 1 structures by 0.01 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 2 out of 12 assignments used, quality = 0.60: HA3 GLY 94 + HG2 GLN 91 OK 39 73 75 70 4.3-7.3 3220/4.0=32, 428/4.9=23, 3305/7.7=23, 4.4/3310=15 HA LEU 62 + HG2 GLN 91 OK 34 100 48 72 5.7-8.9 2369/3214=47, 2368/3213=29, 1852/7.4=26 HA LEU 45 - HG2 GLN 91 far 13 87 15 - 6.2-10.3 HA2 GLY 94 - HG2 GLN 91 far 12 99 13 - 5.8-8.8 HA ARG 66 - HG2 GLN 91 far 11 85 13 - 6.2-9.5 HA LEU 84 - HG2 GLN 91 far 4 87 5 - 6.2-10.6 HA2 GLY 94 - HG2 GLN 391 far 2 99 3 - 6.5-72.3 HA3 GLY 94 - HG2 GLN 391 far 2 73 3 - 6.3-72.5 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 6.9-9.7 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 6.9-22.5 HA LEU 93 - HG2 GLN 391 far 0 60 0 - 9.7-68.0 HD3 PRO 112 - HG2 GLN 391 far 0 71 0 - 9.9-62.6 Violated in 16 structures by 0.63 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-4.1 3.5=100 HE22 GLN 91 - HG3 GLN 391 far 0 96 0 - 8.2-72.7 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 4 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-4.1 3.5=100 HE21 GLN 91 - HG3 GLN 391 far 0 100 0 - 7.7-72.4 HE22 GLN 105 - HG3 GLN 391 far 0 78 0 - 8.3-66.5 HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 9.1-23.1 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 2 assignments used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-4.1 3.5=100 HE22 GLN 91 - HG2 GLN 391 far 0 96 0 - 9.2-72.8 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 4 assignments used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-3.9 3.5=100 HE22 GLN 105 - HG2 GLN 391 far 0 92 0 - 8.0-68.0 HE21 GLN 91 - HG2 GLN 391 far 0 99 0 - 8.8-72.6 HE22 GLN 105 - HG2 GLN 91 far 0 92 0 - 10.0-22.2 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 3 assignments used, quality = 0.97: QD2 LEU 62 + HA PHE 92 OK 97 97 100 100 3.1-4.6 147/3.7=74, 2317/3.0=72, 3238/3.0=69, 1173/3.6=61...(17) QD1 LEU 73 - HA PHE 92 far 0 99 0 - 9.1-13.2 HB3 ARG 44 - HA PHE 92 far 0 83 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + HA PHE 92 OK 99 99 100 100 2.3-4.2 2.1/3230=92, 1171/3.0=61, 281/3240=58, 2402/3.7=56...(22) HG2 ARG 44 - HA PHE 92 far 0 100 0 - 9.1-15.0 Violated in 2 structures by 0.02 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HA PHE 92 OK 100 100 100 100 1.7-3.5 2394=55, 2.1/3229=45, 2401/3.0=42, 2395/3.7=41...(24) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.1-7.0 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 6.3-9.9 QD1 LEU 84 - HA PHE 92 far 0 93 0 - 9.5-11.7 Violated in 1 structures by 0.00 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 10 assignments used, quality = 0.00: QQG VAL 104 + HA PHE 92 far 0 100 0 - 5.6-12.5 QG2 ILE 100 + HA PHE 92 far 0 60 0 - 6.2-12.8 QD1 ILE 100 + HA PHE 92 far 0 98 0 - 6.4-13.8 QG2 ILE 100 + HA PHE 392 far 0 60 0 - 6.9-41.1 QQG VAL 104 + HA PHE 392 far 0 100 0 - 7.1-24.6 QD2 LEU 122 + HA PHE 92 far 0 100 0 - 7.5-13.4 QD1 LEU 122 + HA PHE 92 far 0 100 0 - 7.8-11.9 QD1 ILE 100 + HA PHE 392 far 0 98 0 - 7.9-42.7 QD2 LEU 86 + HA PHE 92 far 0 85 0 - 8.5-11.6 QD1 LEU 122 + HA PHE 392 far 0 100 0 - 9.7-39.1 Violated in 20 structures by 1.83 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 2.6-3.7 1716=62, 1712/3230=54, 2.9/3241=49, 278/3240=46...(21) QG ARG 66 - HA PHE 92 far 0 96 0 - 5.8-10.3 QG ARG 48 - HA PHE 92 far 0 92 0 - 6.2-10.2 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 7.9-14.1 QG ARG 48 - HA PHE 392 far 0 92 0 - 8.4-48.6 HG12 ILE 100 - HA PHE 392 far 0 68 0 - 8.8-69.2 QB ALA 95 - HA PHE 392 far 0 98 0 - 9.4-42.8 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 11 assignments used, quality = 1.00: QD1 LEU 65 + HB3 PHE 92 OK 99 99 100 100 1.6-3.4 2395/2.4=80, 3230/3.0=73, 2401/4.0=49, ~2402=44...(21) QD2 LEU 89 + HB3 PHE 92 OK 55 76 85 85 3.4-5.9 3200/2.4=52, 3185/1.8=44, 1170/4.0=20, 3197/4.4=15...(7) QD1 LEU 87 - HB3 PHE 47 poor 19 47 40 - 3.2-8.4 QD1 LEU 65 - HB3 PHE 47 far 5 64 8 - 4.8-8.0 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 5.8-8.7 QD1 LEU 87 - HB3 PHE 347 far 0 47 0 - 7.1-39.6 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 7.3-11.5 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 7.6-10.3 QD2 LEU 89 - HB3 PHE 347 far 0 43 0 - 9.1-31.4 QD2 LEU 89 - HB3 PHE 47 far 0 43 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HB2 PHE 92 OK 100 100 100 100 3.1-4.8 2395/2.4=82, 3230/3.0=75, 2401/429=53, 3233/1.8=49...(21) QD2 LEU 89 + HB2 PHE 92 OK 90 90 100 99 2.4-5.3 3185=69, 3200/2.4=63, 856/3168=60, 4.8/473=34...(11) QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 6.2-9.7 QD1 LEU 84 - HB2 PHE 92 far 0 93 0 - 7.1-11.5 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 14 assignments used, quality = 0.84: QB ALA 95 + HB3 PHE 92 OK 73 73 100 100 4.6-5.8 3232/3.0=73, ~3241=46, 1726/4.4=45, 1728/4.0=44...(16) QB ALA 43 + HB3 PHE 47 OK 41 47 93 96 3.2-7.0 2504/2508=62, 4.5/1809=47, 1627/6.3=39, 1630/1.8=32...(7) QG ARG 66 - HB3 PHE 92 poor 20 100 20 - 4.0-8.5 HG LEU 45 - HB3 PHE 47 poor 14 36 38 - 6.0-9.2 QB ALA 95 - HB3 PHE 47 far 1 42 3 - 5.9-9.8 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 7.4-10.4 QB ALA 43 - HB3 PHE 347 far 0 47 0 - 8.2-38.6 HG12 ILE 100 - HB3 PHE 92 far 0 97 0 - 8.6-15.5 HB3 LEU 122 - HB3 PHE 92 far 0 85 0 - 8.9-16.3 QB ALA 95 - HB3 PHE 392 far 0 73 0 - 9.1-41.3 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 9.1-14.8 HG12 ILE 100 - HB3 PHE 392 far 0 97 0 - 9.6-68.5 QG ARG 74 - HB3 PHE 92 far 0 100 0 - 9.9-17.8 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 16 assignments used, quality = 0.99: HB2 LEU 65 + HB3 PHE 92 OK 97 99 98 100 3.6-6.5 ~2395=53, 3.1/3233=50, ~2402=48, ~3230=45...(13) QB ARG 46 + HB3 PHE 47 OK 54 54 100 100 3.5-5.3 677/675=79, 3.3/662=59, 6.3=49, 6.3/743=38...(13) HB2 LEU 93 + HB3 PHE 92 OK 48 97 50 99 5.4-7.2 3281/4.4=63, ~3284=46, 6.8=39, 3271/7.1=28...(18) HB2 LEU 65 + HB3 PHE 47 OK 34 65 53 100 4.7-8.3 ~302=64, ~2404=52, ~102=51, ~2398=48...(12) HB3 GLN 101 - HB3 PHE 392 far 0 97 0 - 7.0-72.3 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 7.3-18.0 HG LEU 122 - HB3 PHE 92 far 0 99 0 - 7.9-15.0 HB VAL 104 - HB3 PHE 392 far 0 71 0 - 8.3-65.3 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 8.4-15.6 HB3 GLN 101 - HB3 PHE 92 far 0 97 0 - 8.5-14.0 HG LEU 118 - HB3 PHE 392 far 0 99 0 - 8.6-63.2 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 8.6-20.0 HB3 ARG 103 - HB3 PHE 392 far 0 73 0 - 8.8-67.1 HB3 GLU 113 - HB3 PHE 392 far 0 78 0 - 9.5-61.0 HB3 ARG 103 - HB3 PHE 92 far 0 73 0 - 9.5-17.1 HB3 GLU 81 - HB3 PHE 92 far 0 100 0 - 9.7-14.5 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 8 assignments used, quality = 0.98: QD2 LEU 62 + HB3 PHE 92 OK 97 97 100 100 1.7-2.6 147/2.4=88, 3238/1.8=81, 3228/3.0=65, 166/4.4=61...(22) HB3 ARG 44 + HB3 PHE 47 OK 39 48 93 87 3.9-6.3 3.0/1809=53, ~1810=51, 7.9/662=19, 5.8/3235=13...(8) QD1 LEU 73 - HB3 PHE 47 poor 13 65 20 - 5.5-10.6 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 7.8-10.2 QD1 LEU 73 - HB3 PHE 92 far 0 99 0 - 8.0-11.6 QD1 LEU 73 - HB3 PHE 347 far 0 65 0 - 8.9-38.6 HB3 ARG 44 - HB3 PHE 92 far 0 83 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 92 OK 97 97 100 100 2.4-3.5 147/2.4=88, 3228/3.0=64, 166/4.4=60, 1173/444=57...(22) QD1 LEU 73 - HB2 PHE 92 far 0 99 0 - 8.3-11.4 HB3 ARG 44 - HB2 PHE 92 far 0 83 0 - 9.7-15.5 Violated in 0 structures by 0.00 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 1.9-3.0 3.7=100 H LEU 96 + HA PHE 92 OK 63 87 88 83 3.9-5.4 3.6/3232=45, 4.6/3241=29, 440/3.6=20, 424/3.0=11...(11) HZ PHE 92 - HA PHE 92 far 0 71 0 - 5.9-6.2 H PHE 50 - HA PHE 92 far 0 78 0 - 6.1-8.2 HE22 GLN 107 - HA PHE 92 far 0 89 0 - 8.0-19.1 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 9.5-12.6 HE22 GLN 59 - HA PHE 392 far 0 100 0 - 9.8-65.9 H LEU 96 - HA PHE 392 far 0 87 0 - 9.9-73.6 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 50 + HA PHE 92 OK 99 99 100 99 3.1-4.9 284/3230=69, 2.2/84=67, 281/3229=58, 278/3232=57...(7) HD2 HIS 51 - HA PHE 92 far 0 85 0 - 6.5-10.7 Violated in 5 structures by 0.05 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 10 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 3.1-3.9 2.9/3232=77, 439/3.6=64, 426/3.0=60, 449=55...(18) HE21 GLN 101 - HA PHE 92 far 2 100 3 - 5.8-9.4 HE21 GLN 101 - HA PHE 392 far 0 100 0 - 8.2-73.8 H GLY 57 - HA PHE 392 far 0 99 0 - 8.3-71.2 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 8.5-11.5 H PHE 47 - HA PHE 92 far 0 65 0 - 8.7-12.2 H LEU 122 - HA PHE 92 far 0 78 0 - 9.5-15.1 H ALA 95 - HA PHE 392 far 0 98 0 - 9.5-71.5 HE21 GLN 59 - HA PHE 92 far 0 100 0 - 9.5-12.9 H GLY 57 - HA PHE 92 far 0 99 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.6-3.6 3.6=100 H LEU 62 - HA PHE 92 far 9 90 10 - 5.5-7.0 H GLN 64 - HA PHE 92 far 0 99 0 - 6.5-8.9 HE1 HIS 51 - HA PHE 92 far 0 78 0 - 9.5-12.8 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 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.8 2.4=100 H LEU 96 - HB3 PHE 92 far 2 98 3 - 5.9-7.3 HE22 GLN 107 - HB3 PHE 92 far 0 68 0 - 7.0-20.3 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 8.1-11.5 QD PHE 92 - HB3 PHE 47 far 0 63 0 - 8.7-11.7 HE22 GLN 59 - HB3 PHE 392 far 0 96 0 - 9.3-65.3 H LEU 96 - HB3 PHE 47 far 0 63 0 - 9.8-14.7 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 12 assignments used, quality = 0.88: H ALA 95 + HB3 PHE 92 OK 68 68 100 99 5.3-5.9 3241/3.0=55, 439/4.4=55, ~1716=48, ~3232=45...(15) H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.6 4.0=100 H ALA 95 - HB3 PHE 47 far 0 38 0 - 7.5-12.2 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 7.8-10.4 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 7.8-12.1 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 8.8-11.9 HE21 GLN 101 - HB3 PHE 392 far 0 85 0 - 8.8-73.1 HE21 GLN 64 - HB3 PHE 47 far 0 60 0 - 9.3-13.9 H LEU 122 - HB3 PHE 92 far 0 100 0 - 9.4-14.7 H GLY 57 - HB3 PHE 392 far 0 73 0 - 9.6-70.6 H ALA 95 - HB3 PHE 392 far 0 68 0 - 9.7-69.4 H PHE 47 - HB3 PHE 92 far 0 97 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 5 assignments used, quality = 0.97: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 3.4-3.8 4.4=100 H LEU 62 + HB3 PHE 92 OK 26 71 40 91 5.0-6.7 186/2.4=49, 187/4.4=33, 4.4/3237=31, ~1852=28...(8) H GLN 64 - HB3 PHE 92 far 2 90 3 - 5.9-9.0 H GLN 64 - HB3 PHE 47 far 0 54 0 - 7.9-11.4 H LEU 93 - HB3 PHE 47 far 0 61 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.8 4.0=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 6.8-9.9 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 6 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.5 2.4=100 H LEU 96 + HB2 PHE 92 OK 28 98 35 81 5.5-6.7 3239/3.0=28, 440/444=27, 432/437=23, ~3366=17...(10) HE22 GLN 107 - HB2 PHE 92 far 2 68 3 - 5.7-19.4 HE22 GLN 59 - HB2 PHE 392 far 0 96 0 - 7.6-66.3 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 8.7-11.8 H LEU 96 - HB2 PHE 392 far 0 98 0 - 9.1-71.4 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 1.8-2.5 4.4=100 H LEU 62 - HB2 PHE 92 far 0 71 0 - 6.4-8.1 H GLN 64 - HB2 PHE 92 far 0 90 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.2-2.7 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 4 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 93 poor 16 71 23 - 3.0-7.2 QD2 LEU 93 - HB3 LEU 393 far 0 99 0 - 7.1-41.7 QD1 LEU 89 - HB3 LEU 393 far 0 71 0 - 9.8-39.0 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 2 out of 6 assignments used, quality = 0.96: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 1.9-3.2 3.1=100 QB ALA 115 + QD1 LEU 93 OK 45 78 80 72 1.8-10.7 3253/2.1=25, 1682/3270=16, 1684/2.1=13, 2.9/3299=12...(14) QB ALA 115 - QD1 LEU 393 far 8 78 10 - 2.3-16.2 HG LEU 62 - QD1 LEU 93 far 2 97 3 - 4.6-9.5 HG LEU 62 - QD1 LEU 393 far 0 97 0 - 7.8-39.7 HB3 LEU 93 - QD1 LEU 393 far 0 93 0 - 7.9-41.6 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 2 out of 6 assignments used, quality = 0.97: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.1-3.2 3.1=100 QB ALA 115 + QD2 LEU 93 OK 53 78 85 80 1.7-9.3 1679/3318=23, 1688/3290=20, 3252/2.1=19, 2.1/3278=14...(15) QB ALA 115 - QD2 LEU 393 far 8 78 10 - 1.7-16.7 HG LEU 62 - QD2 LEU 93 far 0 97 0 - 4.7-8.8 HB3 LEU 93 - QD2 LEU 393 far 0 93 0 - 7.1-41.7 HG LEU 62 - QD2 LEU 393 far 0 97 0 - 9.8-40.4 Violated in 0 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.9-3.2 3.1=100 HB3 LEU 96 - HB3 LEU 93 far 6 81 8 - 4.4-7.7 HB3 LEU 96 - HB3 LEU 393 far 0 81 0 - 5.6-74.1 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 5.8-10.2 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 6.1-9.4 QD2 LEU 118 - HB3 LEU 393 far 0 68 0 - 6.9-37.1 QD1 LEU 118 - HB3 LEU 393 far 0 98 0 - 6.9-39.6 QD1 LEU 93 - HB3 LEU 393 far 0 99 0 - 7.9-41.6 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 1 out of 16 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLN 101 - HB3 LEU 93 far 9 95 10 - 2.1-8.5 HG LEU 122 - HB3 LEU 93 far 5 100 5 - 4.4-15.4 HB VAL 104 - HB3 LEU 93 far 5 63 8 - 4.1-12.9 HB3 GLN 101 - HB3 LEU 393 far 2 95 3 - 4.6-75.0 HB VAL 104 - HB3 LEU 393 far 2 63 3 - 2.1-68.2 HB3 GLU 125 - HB3 LEU 93 far 0 100 0 - 5.3-23.2 HB3 PRO 112 - HB3 LEU 393 far 0 60 0 - 5.8-68.9 HB3 ARG 103 - HB3 LEU 393 far 0 81 0 - 6.5-70.6 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 6.7-15.7 HB2 LEU 93 - HB3 LEU 393 far 0 99 0 - 6.7-70.9 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 7.0-14.5 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 7.1-11.0 HG LEU 118 - HB3 LEU 393 far 0 100 0 - 7.9-66.3 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 9.1-12.0 HB3 GLU 81 - HB3 LEU 93 far 0 100 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.34 A): 1 out of 16 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 - 4.1-12.9 QB ARG 123 - HB3 LEU 93 far 2 87 3 - 4.5-17.4 HB VAL 104 - HB3 LEU 393 far 2 68 3 - 2.1-68.2 HB2 ARG 103 - HB3 LEU 393 far 0 100 0 - 5.4-69.1 HB3 PRO 126 - HB3 LEU 93 far 0 97 0 - 5.5-27.3 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 5.5-13.0 HB3 PRO 98 - HB3 LEU 393 far 0 100 0 - 5.6-78.7 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 7.2-13.0 QB GLU 54 - HB3 LEU 393 far 0 68 0 - 7.3-59.6 HB2 GLU 81 - HB3 LEU 93 far 0 78 0 - 8.2-17.9 HB3 GLU 60 - HB3 LEU 393 far 0 95 0 - 8.4-74.6 HB2 PRO 109 - HB3 LEU 393 far 0 100 0 - 8.5-64.8 HG LEU 93 - HB3 LEU 393 far 0 100 0 - 8.9-70.3 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 9.1-14.5 QG PRO 75 - HB3 LEU 93 far 0 100 0 - 9.1-20.9 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 5 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 93 - HB2 LEU 393 far 0 100 0 - 6.7-70.9 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 8.5-11.6 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 8.5-11.4 HG LEU 62 - HB2 LEU 393 far 0 73 0 - 8.6-66.8 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 3.2-4.8 3318/3.1=93, 3332/2.9=92, 3265/3.0=72, 768/3281=55...(16) QD1 LEU 96 - HB2 LEU 393 far 0 100 0 - 6.6-41.4 Violated in 1 structures by 0.02 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 1.9-4.3 2.1/3332=98, 2.1/3330=84, 3311/3274=54, ~768=46...(13) QD2 LEU 96 - HA LEU 393 far 2 99 3 - 5.6-44.4 Violated in 1 structures by 0.03 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.4-2.7 3332=100, 3318/881=63, 2.1/3330=54, 2.1/3260=44...(18) QD1 LEU 96 - HA LEU 393 far 0 100 0 - 7.2-43.3 Violated in 1 structures by 0.01 A. Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 1 out of 9 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 0 73 0 - 7.1-10.9 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 8.1-12.6 HB3 LEU 65 - QG PRO 75 far 0 77 0 - 8.6-16.0 HB3 LEU 93 - HG LEU 393 far 0 100 0 - 8.9-70.3 HB3 LEU 93 - QG PRO 75 far 0 97 0 - 9.1-20.9 HG LEU 62 - QG PRO 75 far 0 68 0 - 9.9-15.9 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 10 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 12 87 43 32 2.5-6.8 ~3270=10, ~3266=8, ~3181=5, 3195/5.2=5...(7) HG LEU 73 - QG PRO 75 far 10 96 10 - 4.2-8.9 ?HB3 LEU 73 - QG PRO 75 poor 8 94 33 28 2.0-7.4 754/8.9=7, 1931/8.6=7, 1003/6.0=6, 236/8.2=6...(6) QD1 LEU 89 - QG PRO 75 far 0 82 0 - 4.8-13.8 QD1 LEU 89 - QG PRO 375 far 0 82 0 - 6.5-16.4 QD2 LEU 93 - QG PRO 75 far 0 97 0 - 7.0-17.7 HG LEU 73 - QG PRO 375 far 0 96 0 - 8.1-39.4 QD2 LEU 93 - HG LEU 393 far 0 100 0 - 8.7-41.6 Violated in 0 structures by 0.00 A. Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 86 - QG PRO 75 far 8 63 13 - 1.7-10.0 ?HB3 LEU 73 - QG PRO 75 lone 3 87 48 8 2.0-7.4 2650/8.2=8 QD1 LEU 86 - QG PRO 375 far 2 63 3 - 1.8-18.0 QD1 LEU 86 - HG LEU 93 far 0 68 0 - 9.1-13.6 Violated in 15 structures by 1.49 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 96 + HG LEU 93 OK 100 100 100 100 2.9-4.6 3318/2.1=99, 3332/389=72, 3258/3.0=59, 768/3285=51...(11) QD1 LEU 96 - HG LEU 393 far 0 100 0 - 7.8-43.6 QD1 LEU 96 - QG PRO 75 far 0 97 0 - 9.2-18.2 Violated in 2 structures by 0.05 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 2 out of 15 assignments used, quality = 0.73: HG3 PRO 109 + QD2 LEU 93 OK 64 100 68 95 2.0-12.6 2.3/3276=57, 3270/2.1=53, ~3275=36, 2.3/3268=12...(13) HG LEU 89 + QD2 LEU 93 OK 26 83 55 56 2.0-8.3 3270/2.1=23, 3.7/3278=14, 3181=11, 3.0/369=8...(9) HG3 PRO 109 - QD2 LEU 393 far 10 100 10 - 3.7-39.4 HG3 ARG 123 - QD2 LEU 93 far 2 100 3 - 3.6-12.5 QB LEU 84 - QD2 LEU 93 far 2 100 3 - 3.7-11.5 HG3 ARG 103 - QD2 LEU 93 far 2 99 3 - 4.5-10.9 HG3 ARG 103 - QD2 LEU 393 far 2 99 3 - 4.5-40.3 HB2 ARG 108 - QD2 LEU 93 far 2 96 3 - 4.3-14.4 HB2 ARG 108 - QD2 LEU 393 far 2 96 3 - 4.9-36.2 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 6.3-10.2 QD LYS 80 - QD2 LEU 93 far 0 97 0 - 7.4-16.6 QE MET 83 - QD2 LEU 93 far 0 78 0 - 7.5-14.9 HG2 ARG 70 - QD2 LEU 93 far 0 99 0 - 7.5-18.3 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 8.4-13.2 HG3 ARG 123 - QD2 LEU 393 far 0 100 0 - 10.0-45.6 Violated in 6 structures by 0.55 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 18 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.2-3.2 3.1=100 HG LEU 118 - QD2 LEU 93 poor 20 100 20 - 4.1-8.6 HB3 GLN 101 - QD2 LEU 93 poor 17 83 20 - 3.9-7.6 HB3 PRO 112 - QD2 LEU 93 far 6 78 8 - 4.2-14.6 HG LEU 122 - QD2 LEU 93 far 5 100 5 - 2.3-10.7 HB3 GLU 125 - QD2 LEU 93 far 2 100 3 - 3.0-16.6 HG LEU 118 - QD2 LEU 393 far 2 100 3 - 4.3-38.1 HB3 ARG 103 - QD2 LEU 393 far 2 93 3 - 3.7-41.3 HB3 ARG 103 - QD2 LEU 93 far 2 93 3 - 4.4-10.4 HB3 GLN 101 - QD2 LEU 393 far 2 83 3 - 1.9-44.4 HB3 PRO 112 - QD2 LEU 393 far 2 78 3 - 3.2-38.8 HG LEU 122 - QD2 LEU 393 far 0 100 0 - 6.5-42.9 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 6.5-10.5 HB2 LEU 93 - QD2 LEU 393 far 0 100 0 - 7.1-40.4 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 7.8-14.9 HB3 GLU 113 - QD2 LEU 393 far 0 96 0 - 7.9-38.0 HB3 GLU 81 - QD2 LEU 93 far 0 98 0 - 8.8-15.8 HB2 ARG 74 - QD2 LEU 93 far 0 98 0 - 9.5-21.0 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 22 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 poor 17 92 23 81 1.8-12.3 3.0/3276=33, 2.3/3266=32, ~3275=19, ~3270=19...(12) HB2 ARG 103 - QD2 LEU 393 far 2 97 3 - 2.7-40.2 HB3 PRO 98 - QD2 LEU 393 far 2 89 3 - 4.0-48.7 HB2 PRO 109 - QD2 LEU 393 far 0 92 0 - 4.7-37.0 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 5.0-11.3 HB3 PRO 126 - QD2 LEU 93 far 0 73 0 - 5.8-21.1 QG PRO 75 - QD2 LEU 93 far 0 85 0 - 7.0-17.7 QB GLU 54 - QD2 LEU 393 far 0 96 0 - 7.0-31.1 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 7.3-15.6 HB2 GLU 81 - QD2 LEU 93 far 0 99 0 - 7.5-15.9 HB2 GLU 113 - QD2 LEU 393 far 0 97 0 - 7.6-38.7 HB3 PRO 97 - QD2 LEU 393 far 0 60 0 - 7.7-47.3 QB ARG 70 - QD2 LEU 93 far 0 65 0 - 8.4-16.5 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 8.5-10.5 QB GLU 76 - QD2 LEU 93 far 0 92 0 - 8.5-21.0 QB GLN 82 - QD2 LEU 93 far 0 99 0 - 8.6-14.4 HG LEU 93 - QD2 LEU 393 far 0 98 0 - 8.7-41.6 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 8.8-11.2 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 9.0-11.9 HB3 GLU 60 - QD2 LEU 393 far 0 100 0 - 9.1-43.6 QB GLU 76 - QD2 LEU 393 far 0 92 0 - 9.8-14.7 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 = 0.61: HG2 GLN 101 + QD2 LEU 93 OK 46 100 60 77 3.2-7.5 3324/3318=44, ~1199=19, 3.4/3291=19, 1183/3289=19...(7) QG GLN 105 + QD2 LEU 93 OK 27 68 40 99 3.9-9.8 3273/2.1=75, 2.3/1342=46, 2.3/1231=46, 1215/3295=37...(11) HG2 GLN 101 - QD2 LEU 393 far 5 100 5 - 4.0-44.5 QG GLN 105 - QD2 LEU 393 far 3 68 5 - 5.0-27.2 HG2 GLU 114 - QD2 LEU 93 far 2 90 3 - 5.3-12.6 HB2 PRO 98 - QD2 LEU 393 far 2 71 3 - 4.7-48.3 HG2 GLU 85 - QD2 LEU 93 far 0 90 0 - 5.8-12.3 HB2 PRO 58 - QD2 LEU 93 far 0 85 0 - 5.8-8.8 HB2 PRO 58 - QD2 LEU 393 far 0 85 0 - 6.4-39.4 HG2 GLU 114 - QD2 LEU 393 far 0 90 0 - 6.5-35.6 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 8.5-11.3 HG2 GLU 76 - QD2 LEU 393 far 0 95 0 - 9.1-29.0 Violated in 13 structures by 0.76 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 2 out of 17 assignments used, quality = 0.68: HG3 PRO 109 + QD1 LEU 93 OK 57 100 65 88 2.1-14.2 2.3/3275=50, 3266/2.1=43, ~3276=30, 3681=16...(10) HG LEU 89 + QD1 LEU 93 OK 25 83 68 44 1.8-7.1 5.5/1148=18, 3266/2.1=17, ~369=4, ~3263=4...(8) HG3 PRO 109 - QD1 LEU 393 far 10 100 10 - 3.0-38.6 HG3 ARG 123 - QD1 LEU 93 far 5 100 5 - 2.8-14.6 HB2 ARG 108 - QD1 LEU 93 far 5 96 5 - 4.8-15.9 QB LEU 84 - QD1 LEU 93 far 0 100 0 - 5.3-11.7 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 5.7-10.8 HB2 ARG 108 - QD1 LEU 393 far 0 96 0 - 5.9-35.4 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 6.0-13.3 QD LYS 80 - QD1 LEU 93 far 0 97 0 - 6.1-16.6 HG3 ARG 103 - QD1 LEU 393 far 0 99 0 - 6.9-41.1 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 7.1-12.4 QE MET 83 - QD1 LEU 93 far 0 78 0 - 7.7-15.3 HG2 ARG 78 - QD1 LEU 93 far 0 89 0 - 9.1-18.4 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 9.1-40.2 HG2 ARG 78 - QD1 LEU 393 far 0 89 0 - 9.5-31.3 HG2 ARG 70 - QD1 LEU 93 far 0 99 0 - 10.0-18.5 Violated in 8 structures by 0.32 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 18 assignments used, quality = 0.94: HB2 LEU 93 + QD1 LEU 93 OK 94 95 100 99 2.0-3.2 3.1=93, 2.9/877=36, 4.0/3300=24, 1176/1179=24...(11) HB VAL 104 - QD1 LEU 93 poor 18 78 68 34 2.1-10.3 4.4/3301=17, 4.0/3299=10, 3589/3317=6, 6.2/3279=5 HB3 GLN 101 - QD1 LEU 93 far 15 99 15 - 2.4-9.8 HB3 GLN 101 - QD1 LEU 393 far 5 99 5 - 3.8-44.3 HG LEU 122 - QD1 LEU 93 far 5 98 5 - 2.0-12.6 HB VAL 104 - QD1 LEU 393 far 4 78 5 - 3.5-39.1 HB3 GLU 125 - QD1 LEU 93 far 2 99 3 - 2.0-18.6 HG LEU 118 - QD1 LEU 93 far 2 98 3 - 4.5-10.0 HG LEU 118 - QD1 LEU 393 far 0 98 0 - 5.4-37.4 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 5.5-12.6 HB3 ARG 103 - QD1 LEU 393 far 0 65 0 - 5.7-40.8 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 6.5-11.1 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 7.5-15.4 HB2 ARG 74 - QD1 LEU 93 far 0 78 0 - 8.0-21.2 HB2 LEU 93 - QD1 LEU 393 far 0 95 0 - 8.1-40.3 HG LEU 122 - QD1 LEU 393 far 0 98 0 - 8.4-43.7 HB3 GLU 81 - QD1 LEU 93 far 0 100 0 - 8.8-15.4 HB3 GLU 113 - QD1 LEU 393 far 0 71 0 - 9.1-37.3 Violated in 6 structures by 0.03 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 23 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 7 92 8 - 3.6-13.6 HB2 PRO 109 - QD1 LEU 393 far 5 92 5 - 4.2-36.3 HB3 PRO 98 - QD1 LEU 393 far 2 89 3 - 4.2-48.0 HB2 ARG 103 - QD1 LEU 393 far 0 97 0 - 4.7-39.5 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 5.3-12.1 HB3 PRO 126 - QD1 LEU 93 far 0 73 0 - 6.1-23.2 QG PRO 75 - QD1 LEU 93 far 0 85 0 - 6.3-18.5 HB3 PRO 97 - QD1 LEU 393 far 0 60 0 - 6.5-47.1 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 6.9-16.3 QB GLN 82 - QD1 LEU 93 far 0 99 0 - 7.2-15.2 HB2 GLU 81 - QD1 LEU 93 far 0 99 0 - 7.5-14.3 QB GLU 76 - QD1 LEU 393 far 0 92 0 - 7.5-13.2 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 7.7-12.0 QB GLU 54 - QD1 LEU 393 far 0 96 0 - 8.2-31.8 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 8.2-13.1 HB3 GLU 60 - QD1 LEU 393 far 0 100 0 - 8.3-43.2 HB2 GLU 113 - QD1 LEU 393 far 0 97 0 - 8.7-38.1 QB GLU 76 - QD1 LEU 93 far 0 92 0 - 9.0-21.6 QB GLU 54 - QD1 LEU 93 far 0 96 0 - 9.1-12.8 QG PRO 75 - QD1 LEU 393 far 0 85 0 - 9.3-14.7 QB ARG 70 - QD1 LEU 93 far 0 65 0 - 9.7-15.2 HG LEU 93 - QD1 LEU 393 far 0 98 0 - 9.8-40.9 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 0 out of 12 assignments used, quality = 0.00: QG GLN 105 - QD1 LEU 93 poor 19 68 30 92 1.8-10.6 2.3/3297=37, ~1342=31, 4.2/3301=30, ~1231=29...(11) HG2 GLN 101 - QD1 LEU 93 far 18 100 18 - 3.0-9.5 HG2 GLN 101 - QD1 LEU 393 far 3 100 3 - 3.2-43.8 HG2 GLU 85 - QD1 LEU 93 far 2 90 3 - 4.3-13.1 HG2 GLU 114 - QD1 LEU 93 far 2 90 3 - 4.6-13.6 HB2 PRO 58 - QD1 LEU 393 far 2 85 3 - 4.4-40.2 HB2 PRO 98 - QD1 LEU 393 far 2 71 3 - 4.8-48.2 QG GLN 105 - QD1 LEU 393 far 2 68 3 - 4.3-26.5 HG2 GLU 114 - QD1 LEU 393 far 0 90 0 - 6.0-34.9 HB2 PRO 58 - QD1 LEU 93 far 0 85 0 - 6.0-9.7 HG2 GLU 76 - QD1 LEU 393 far 0 95 0 - 6.7-26.5 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 7.9-12.9 Violated in 17 structures by 1.21 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 95 + HA LEU 93 OK 97 100 98 100 4.7-5.8 1725/3.6=59, 1726/3.0=52, 1716/5.4=41, 3311/3260=39...(20) QB ALA 95 - HA LEU 393 far 0 100 0 - 8.0-42.1 QG ARG 48 - HA LEU 393 far 0 100 0 - 8.2-46.0 QG ARG 48 - HA LEU 93 far 0 100 0 - 8.4-12.6 QG ARG 66 - HA LEU 93 far 0 73 0 - 8.7-13.1 Violated in 20 structures by 1.07 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.47: HD3 PRO 109 + QD1 LEU 93 OK 47 87 58 94 3.5-12.6 3276/2.1=68, 2.3/3270=57, ~3266=33, 3670=12...(10) HD3 PRO 109 - QD1 LEU 393 far 9 87 10 - 3.8-36.8 Violated in 17 structures by 2.32 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.47: HD3 PRO 109 + QD2 LEU 93 OK 47 71 70 96 2.9-12.6 3275/2.1=72, 2.3/3266=56, ~3270=36, 5.6/1258=12...(10) HD3 PRO 109 - QD2 LEU 393 far 7 71 10 - 3.8-37.6 HA ARG 70 - QD2 LEU 93 far 0 99 0 - 9.5-17.9 Violated in 16 structures by 1.76 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 2 out of 7 assignments used, quality = 0.78: HA GLU 90 + HB2 LEU 93 OK 65 89 100 74 3.3-5.8 ~1148=43, 3208/1176=24, ~1147=21, 3.0/3280=12...(7) HA PHE 92 + HB2 LEU 93 OK 37 63 60 99 5.6-6.6 3.6/3281=78, 6.4=50, 6.7/3271=33, 6.9/1176=33...(11) HB3 SER 111 - HB2 LEU 93 far 5 65 8 - 6.0-17.2 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 7.5-12.8 HA ILE 100 - HB2 LEU 393 far 0 97 0 - 7.9-70.9 HA GLU 90 - HB2 LEU 393 far 0 89 0 - 8.0-66.8 HA PHE 92 - HB2 LEU 393 far 0 63 0 - 9.0-70.5 Violated in 6 structures by 0.06 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 4 out of 17 assignments used, quality = 0.76: HA ALA 115 + QD2 LEU 93 OK 35 76 65 71 2.9-10.1 2.1/3253=30, 2.9/3293=18, ~3252=15, 3887/3266=15...(10) HA LEU 89 + QD2 LEU 93 OK 34 73 68 68 1.9-6.4 3.6/1147=20, 1386/7.1=14, 3.7/3266=14, 364=13...(11) HA PRO 112 + QD2 LEU 93 OK 27 83 50 65 2.9-13.1 111/3290=20, 3279/2.1=14, 3804/3293=11, 108/3289=9...(12) HA GLN 105 + QD2 LEU 93 OK 23 93 28 90 2.2-10.4 3.0/3295=40, ~3273=28, 3279/2.1=27, ~3301=24...(8) HA ALA 115 - QD2 LEU 393 far 8 76 10 - 3.5-38.7 QA GLY 121 - QD2 LEU 93 far 4 89 5 - 4.9-10.9 HA PRO 112 - QD2 LEU 393 far 4 83 5 - 2.5-40.0 QA GLY 127 - QD2 LEU 93 far 2 99 3 - 3.2-19.1 QA GLY 106 - QD2 LEU 93 far 2 99 3 - 5.1-12.0 HA GLN 105 - QD2 LEU 393 far 2 93 3 - 4.5-40.8 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 5.7-7.8 QA GLY 106 - QD2 LEU 393 far 0 99 0 - 6.5-22.9 HA GLN 91 - QD2 LEU 393 far 0 97 0 - 7.0-37.1 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 7.3-11.4 HA GLN 59 - QD2 LEU 393 far 0 100 0 - 8.1-40.3 QA GLY 121 - QD2 LEU 393 far 0 89 0 - 8.4-25.6 HA GLN 82 - QD2 LEU 93 far 0 99 0 - 9.8-14.8 Violated in 8 structures by 0.34 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 3 out of 19 assignments used, quality = 0.71: HA GLN 105 + QD1 LEU 93 OK 45 100 50 90 1.9-11.8 3.3/3273=52, 3.0/3301=37, ~3295=26, 5.2/3297=23...(9) HA PHE 92 + QD1 LEU 93 OK 32 83 43 90 4.2-6.8 3.6/3300=45, 5.4/877=29, 3.7/3296=22, 435/1179=19...(15) HA PRO 112 + QD1 LEU 93 OK 22 99 40 57 2.7-14.5 3278/2.1=14, 3804/3299=13, 108/3296=10, 3742/3252=8...(11) HB3 SER 111 - QD1 LEU 93 far 10 81 13 - 4.6-16.5 HA GLN 91 - QD1 LEU 93 far 7 100 8 - 4.4-7.7 HA PRO 112 - QD1 LEU 393 far 7 99 8 - 4.0-39.4 QA GLY 106 - QD1 LEU 93 far 6 81 8 - 3.6-13.0 HA GLN 105 - QD1 LEU 393 far 2 100 3 - 3.3-40.0 QA GLY 121 - QD1 LEU 93 far 2 100 3 - 4.7-11.6 QA GLY 106 - QD1 LEU 393 far 0 81 0 - 5.3-22.1 QA GLY 127 - QD1 LEU 93 far 0 100 0 - 5.4-19.7 HB3 SER 111 - QD1 LEU 393 far 0 81 0 - 6.1-38.0 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 6.2-40.4 HD2 PRO 75 - QD1 LEU 93 far 0 65 0 - 7.0-20.9 HA GLN 91 - QD1 LEU 393 far 0 100 0 - 7.0-37.0 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 7.3-12.0 HA GLN 82 - QD1 LEU 93 far 0 83 0 - 8.5-15.1 HA PHE 92 - QD1 LEU 393 far 0 83 0 - 9.0-39.8 QA GLY 121 - QD1 LEU 393 far 0 100 0 - 9.5-26.2 Violated in 14 structures by 0.52 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 6 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.5-4.1 1176=89, 1178/1.8=88, 1179/3.1=65, 1180/3.1=64...(21) H GLU 90 - HB2 LEU 93 poor 18 68 35 77 4.9-8.0 1148/3.1=43, 3.0/3277=33, 1147/3.1=22, 406/6.7=16...(6) H GLY 94 - HB2 LEU 393 far 2 100 3 - 5.8-70.1 H ALA 117 - HB2 LEU 93 far 0 95 0 - 6.1-12.9 H ALA 61 - HB2 LEU 393 far 0 90 0 - 8.3-71.1 H GLU 90 - HB2 LEU 393 far 0 68 0 - 9.9-65.6 Violated in 0 structures by 0.00 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.6 4.0=98, 765/1.8=85, 2718/3.0=65, 3294/3.1=57...(22) H LEU 93 - HB2 LEU 393 far 0 100 0 - 8.0-70.7 H LEU 62 - HB2 LEU 393 far 0 93 0 - 9.5-69.7 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.3-3.6 765=98, 3281/1.8=68, 3285/3.0=60, 3294/3.1=51...(20) H LEU 93 - HB3 LEU 393 far 0 99 0 - 7.9-70.6 H LEU 62 - HB3 LEU 393 far 0 78 0 - 9.5-71.3 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 5 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.8-4.1 1178=97, 1176/1.8=91, 422/765=66, 1179/3.1=62...(18) H ARG 123 - HB3 LEU 93 far 4 76 5 - 5.2-17.0 H GLY 94 - HB3 LEU 393 far 2 99 3 - 5.2-70.0 H ALA 117 - HB3 LEU 93 far 0 81 0 - 6.8-13.1 H ALA 61 - HB3 LEU 393 far 0 99 0 - 8.0-72.7 Violated in 1 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.82: QD PHE 92 + HG LEU 93 OK 82 83 100 99 2.2-5.3 4.5/3285=57, ~3290=52, 148/3265=45, 3289/2.1=43...(15) H LEU 96 - HG LEU 93 far 5 100 5 - 4.8-7.1 HE22 GLN 59 - HG LEU 393 far 2 73 3 - 5.6-70.7 H LEU 96 - HG LEU 393 far 0 100 0 - 6.4-70.7 QD PHE 92 - QG PRO 75 far 0 77 0 - 9.0-15.3 QD PHE 92 - HG LEU 393 far 0 83 0 - 9.3-51.1 Violated in 13 structures by 0.31 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.99: H LEU 93 + HG LEU 93 OK 99 99 100 100 2.0-4.1 3294/2.1=59, 765/3.0=57, 766/2.1=57, 3.0/389=55...(18) H LEU 93 - QG PRO 75 far 0 95 0 - 9.3-18.0 H LEU 62 - HG LEU 93 far 0 78 0 - 9.6-12.9 H GLN 64 - QG PRO 75 far 0 90 0 - 9.9-15.6 H LEU 93 - HG LEU 393 far 0 99 0 - 9.9-68.4 Violated in 15 structures by 0.13 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 2 out of 4 assignments used, quality = 0.95: H VAL 77 + QG PRO 75 OK 83 90 95 97 2.5-6.6 304/2.2=59, 294/4.8=56, 6.8=33, 1017/5.8=25...(9) H GLY 94 + HG LEU 93 OK 73 73 100 100 2.2-5.5 3.6/389=70, 1179/2.1=67, 1180/2.1=66, 1176/3.0=65...(18) H ARG 123 - HG LEU 93 far 7 95 8 - 4.7-16.4 H GLY 94 - HG LEU 393 far 0 73 0 - 7.6-67.8 Violated in 7 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 far 9 60 15 - 4.8-10.4 HA ALA 102 + QD1 LEU 93 far 4 57 8 - 4.8-12.2 HD2 PRO 58 + QD1 LEU 393 far 2 97 3 - 4.6-43.1 HA ALA 102 + QD1 LEU 393 far 1 57 3 - 3.9-43.0 HA GLU 114 + QD1 LEU 93 far 0 92 0 - 6.2-12.7 HA GLU 114 + QD1 LEU 393 far 0 92 0 - 7.8-34.5 HA TYR 52 + QD1 LEU 93 far 0 100 0 - 8.1-11.2 HA ALA 63 + QD1 LEU 93 far 0 100 0 - 8.6-13.8 HD2 PRO 58 + QD1 LEU 93 far 0 97 0 - 8.6-12.1 HA TYR 52 + QD1 LEU 393 far 0 100 0 - 8.7-42.7 HA ARG 74 + QD1 LEU 93 far 0 57 0 - 9.7-20.8 Violated in 20 structures by 1.50 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 1 out of 10 assignments used, quality = 0.67: HA LEU 96 + QD2 LEU 93 OK 67 83 85 95 5.1-6.9 3.8/3318=74, 3.0/3289=36, 3368/1180=32, 3369/4.7=29...(7) HA GLU 85 - QD2 LEU 93 far 12 95 13 - 5.3-9.9 HD2 PRO 58 - QD2 LEU 393 far 2 100 3 - 5.0-42.3 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 6.7-12.2 HA TYR 52 - QD2 LEU 93 far 0 92 0 - 6.8-9.7 HA GLU 114 - QD2 LEU 393 far 0 100 0 - 7.0-35.2 HD2 PRO 58 - QD2 LEU 93 far 0 100 0 - 7.7-10.7 HA LEU 96 - QD2 LEU 393 far 0 83 0 - 8.2-43.8 HA ALA 63 - QD2 LEU 93 far 0 92 0 - 9.2-13.2 HA TYR 52 - QD2 LEU 393 far 0 92 0 - 9.9-42.9 Violated in 20 structures by 1.12 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 93 OK 95 96 100 99 1.8-4.3 2.2/3290=58, 148/3318=56, 3284/2.1=53, 4.5/3294=39...(19) H LEU 96 + QD2 LEU 93 OK 91 100 95 97 3.8-5.5 1188/3318=60, 3.0/3288=49, 1864/881=25, 1183/3269=23...(14) HE22 GLN 59 - QD2 LEU 393 far 2 90 3 - 4.9-40.3 H LEU 96 - QD2 LEU 393 far 0 100 0 - 6.9-42.0 HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 7.5-11.6 QD PHE 92 - QD2 LEU 393 far 0 96 0 - 9.1-25.8 Violated in 1 structures by 0.01 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 1 out of 6 assignments used, quality = 0.97: QE PHE 92 + QD2 LEU 93 OK 97 100 98 99 1.9-4.9 165/3318=72, ~3284=46, 2.2/3289=42, 6.5/3294=28...(15) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.1-9.5 QE PHE 92 - QD2 LEU 393 far 0 100 0 - 7.3-25.8 HD2 HIS 51 - QD2 LEU 393 far 0 93 0 - 8.6-44.1 HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 8.9-12.9 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 9.2-23.7 Violated in 2 structures by 0.11 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 2 out of 10 assignments used, quality = 0.97: HE21 GLN 101 + QD2 LEU 93 OK 86 92 95 98 2.0-6.1 1201/3318=68, 1199/3.1=66, 3.4/3269=52, 455/3.9=36...(7) H ALA 95 + QD2 LEU 93 OK 78 78 100 100 4.4-6.0 431/1180=69, 439/3294=66, 1113/3318=50, 5.8/3288=47...(14) H LEU 122 - QD2 LEU 93 far 12 98 13 - 3.4-10.6 HE21 GLN 101 - QD2 LEU 393 far 5 92 5 - 5.0-46.3 HE21 GLN 59 - QD2 LEU 393 far 2 87 3 - 6.0-39.1 H ALA 95 - QD2 LEU 393 far 2 78 3 - 6.6-40.1 HE21 GLN 59 - QD2 LEU 93 far 0 87 0 - 7.4-12.1 H LEU 122 - QD2 LEU 393 far 0 98 0 - 7.8-41.8 H GLY 57 - QD2 LEU 393 far 0 83 0 - 8.2-45.1 H GLY 57 - QD2 LEU 93 far 0 83 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 1 out of 9 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 3.5-4.8 1180=99, 1179/2.1=86, 1176/3.1=81, 3.6/881=81...(22) H ALA 117 - QD2 LEU 93 far 6 81 8 - 5.4-10.0 H ARG 123 - QD2 LEU 93 far 6 76 8 - 4.8-12.0 H GLY 94 - QD2 LEU 393 far 2 99 3 - 6.1-39.6 H ALA 117 - QD2 LEU 393 far 0 81 0 - 6.3-36.9 H ALA 61 - QD2 LEU 93 far 0 99 0 - 7.4-11.6 H ALA 61 - QD2 LEU 393 far 0 99 0 - 9.1-42.6 H ARG 123 - QD2 LEU 393 far 0 76 0 - 9.5-43.6 H VAL 77 - QD2 LEU 393 far 0 100 0 - 9.7-30.3 Violated in 3 structures by 0.01 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 2 out of 8 assignments used, quality = 0.90: H VAL 104 + QD2 LEU 93 OK 75 99 83 93 3.5-9.4 725/3318=64, 494/3295=57, 3299/2.1=35, 3698/3266=13...(6) H ALA 115 + QD2 LEU 93 OK 58 97 65 92 4.0-12.1 2.9/3253=33, 3299/2.1=31, 2.9/3278=24, 3698/3266=23...(13) H VAL 104 - QD2 LEU 393 far 7 99 8 - 3.1-41.1 H GLY 121 - QD2 LEU 93 far 7 99 8 - 4.1-10.7 H ALA 115 - QD2 LEU 393 far 7 97 8 - 4.1-38.1 H GLY 128 - QD2 LEU 93 far 2 87 3 - 5.4-21.5 H GLY 121 - QD2 LEU 393 far 0 99 0 - 8.1-40.5 H ARG 70 - QD2 LEU 93 far 0 100 0 - 8.9-16.2 Violated in 5 structures by 0.60 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.7-4.0 2718/2.1=78, 3.0/881=74, 3300/2.1=68, 765/3.1=65...(23) H LEU 62 - QD2 LEU 93 far 0 93 0 - 7.1-10.4 H LEU 93 - QD2 LEU 393 far 0 100 0 - 8.4-40.1 H GLN 64 - QD2 LEU 93 far 0 100 0 - 9.2-12.8 Violated in 1 structures by 0.01 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.81: H GLN 105 + QD2 LEU 93 OK 81 98 85 98 3.6-9.6 1220/3318=65, 3301/2.1=56, 494/3293=35, 6.6/1231=30...(8) H GLN 105 - QD2 LEU 393 far 7 98 8 - 4.6-41.2 H GLU 60 - QD2 LEU 393 far 0 97 0 - 8.2-42.4 H GLU 60 - QD2 LEU 93 far 0 97 0 - 8.7-12.7 Violated in 16 structures by 1.08 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 2 out of 6 assignments used, quality = 0.98: QD PHE 92 + QD1 LEU 93 OK 96 96 100 100 1.7-4.9 3284/2.1=78, ~3290=58, 4.5/3300=58, 3289/2.1=47...(20) H LEU 96 + QD1 LEU 93 OK 58 100 60 97 4.3-6.7 ~3288=48, 3289/2.1=45, 1864/877=32, 432/3298=28...(14) H LEU 96 - QD1 LEU 393 far 2 100 3 - 5.2-41.9 HE22 GLN 59 - QD1 LEU 393 far 2 90 3 - 2.7-41.1 QD PHE 92 - QD1 LEU 393 far 0 96 0 - 7.3-25.6 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 7.9-12.3 Violated in 1 structures by 0.00 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 4 assignments used, quality = 0.65: HE21 GLN 105 + QD1 LEU 93 OK 65 99 65 100 2.3-13.0 2.3/3273=97, 1342/2.1=86, ~1231=63, 1224=61...(8) HE21 GLN 105 - QD1 LEU 393 far 2 99 3 - 5.2-41.5 QD PHE 47 - QD1 LEU 93 far 0 99 0 - 8.3-11.0 QD PHE 47 - QD1 LEU 393 far 0 99 0 - 8.5-18.5 Violated in 11 structures by 1.56 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 3.6-5.0 1179=88, 1180/2.1=82, 1176/3.1=79, 1178/3.1=74...(21) H ARG 123 - QD1 LEU 93 far 6 76 8 - 3.8-14.1 H ALA 117 - QD1 LEU 93 far 4 81 5 - 3.9-10.6 H GLY 94 - QD1 LEU 393 far 0 99 0 - 7.1-39.5 H ALA 117 - QD1 LEU 393 far 0 81 0 - 7.6-37.6 H VAL 77 - QD1 LEU 393 far 0 100 0 - 7.7-28.6 H ALA 61 - QD1 LEU 93 far 0 99 0 - 7.8-12.3 H ALA 61 - QD1 LEU 393 far 0 99 0 - 7.9-42.3 H VAL 77 - QD1 LEU 93 far 0 100 0 - 9.9-21.9 Violated in 8 structures by 0.08 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 2 out of 7 assignments used, quality = 0.75: H VAL 104 + QD1 LEU 93 OK 53 90 65 90 4.3-11.7 4.7/3301=50, 3293/2.1=46, 7.3/3273=32, 6.5/3279=18...(8) H ALA 115 + QD1 LEU 93 OK 47 100 53 89 3.2-13.3 3293/2.1=35, 2.9/3252=31, ~3253=24, 3698/3270=20...(12) H ALA 115 - QD1 LEU 393 far 10 100 10 - 5.0-37.4 H GLY 121 - QD1 LEU 93 far 7 90 8 - 3.7-11.6 H VAL 104 - QD1 LEU 393 far 7 90 8 - 5.0-40.3 H GLY 128 - QD1 LEU 93 far 0 97 0 - 7.2-23.6 H GLY 121 - QD1 LEU 393 far 0 90 0 - 9.6-41.3 Violated in 8 structures by 0.88 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 6 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.5-4.2 2718/2.1=81, 766=78, 3294/2.1=75, 765/3.1=68...(24) H LEU 62 - QD1 LEU 93 far 0 93 0 - 6.7-11.1 H GLN 64 - QD1 LEU 93 far 0 100 0 - 8.4-13.6 H LEU 62 - QD1 LEU 393 far 0 93 0 - 8.6-40.8 H LEU 93 - QD1 LEU 393 far 0 100 0 - 8.8-40.0 HE1 HIS 51 - QD1 LEU 393 far 0 73 0 - 8.9-44.2 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 = 0.42: H GLN 105 + QD1 LEU 93 OK 42 71 60 99 3.2-11.5 4.2/3273=71, 3295/2.1=66, 3.0/3279=40, 6.6/3297=33...(10) H GLN 105 - QD1 LEU 393 far 5 71 8 - 4.9-40.4 H GLU 60 - QD1 LEU 393 far 0 68 0 - 7.0-43.1 H GLU 60 - QD1 LEU 93 far 0 68 0 - 9.3-13.4 Violated in 14 structures by 1.84 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.81: HE22 GLN 101 + HA3 GLY 94 OK 81 99 85 96 3.5-10.2 ~455=38, 456/1.8=38, 433/3.0=34, ~3307=30...(12) HE22 GLN 105 - HA3 GLY 394 far 4 71 5 - 2.9-69.3 HE22 GLN 101 - HA3 GLY 394 far 2 99 3 - 4.5-74.1 HE22 GLN 105 - HA3 GLY 94 far 2 71 3 - 4.7-16.8 Violated in 13 structures by 0.91 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 1 out of 8 assignments used, quality = 0.93: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 2.7-3.2 3.6=100 HE21 GLN 101 - HA3 GLY 94 far 7 99 8 - 4.8-10.2 H GLY 57 - HA3 GLY 394 far 2 96 3 - 3.3-73.8 H ALA 95 - HA3 GLY 394 far 0 93 0 - 5.5-73.1 HE21 GLN 101 - HA3 GLY 394 far 0 99 0 - 5.6-72.7 HE21 GLN 59 - HA3 GLY 394 far 0 97 0 - 7.1-66.1 H LEU 122 - HA3 GLY 94 far 0 89 0 - 7.6-18.0 H PHE 47 - HA3 GLY 94 far 0 78 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.99: H GLY 94 + HA3 GLY 94 OK 99 99 100 100 2.3-2.4 3.0=100 H GLY 94 - HA3 GLY 394 far 5 99 5 - 3.5-71.8 H ALA 61 - HA3 GLY 394 far 0 99 0 - 6.3-71.7 H ALA 117 - HA3 GLY 94 far 0 81 0 - 7.2-16.0 H ARG 123 - HA3 GLY 94 far 0 76 0 - 8.3-19.6 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 4 assignments used, quality = 0.99: H LEU 93 + HA3 GLY 94 OK 99 99 100 100 4.8-5.1 422/3.0=91, 439/3.6=68, 5.9=59, 1726/4.4=53...(17) H LEU 93 - HA3 GLY 394 far 5 99 5 - 5.0-69.2 H LEU 62 - HA3 GLY 394 far 0 78 0 - 8.5-70.5 HE1 HIS 51 - HA3 GLY 394 far 0 90 0 - 9.7-78.7 Violated in 14 structures by 0.08 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.83: HE22 GLN 101 + HA2 GLY 94 OK 83 99 88 96 2.1-9.8 1.7/455=46, 456=36, 433/3.0=35, 447/3.6=28...(11) HE22 GLN 105 - HA2 GLY 94 far 12 71 18 - 4.1-15.1 HE22 GLN 101 - HA2 GLY 394 far 7 99 8 - 3.7-75.5 HE22 GLN 105 - HA2 GLY 394 far 4 71 5 - 1.6-70.7 Violated in 2 structures by 0.37 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 7 assignments used, quality = 0.98: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 3.2-3.6 3.6=100 HE21 GLN 101 + HA2 GLY 94 OK 71 99 75 96 3.5-9.5 1.7/3306=53, 455=47, ~3302=41, ~433=20...(13) HE21 GLN 101 - HA2 GLY 394 far 2 99 3 - 4.5-74.2 H GLY 57 - HA2 GLY 394 far 2 96 3 - 4.5-75.4 H ALA 95 - HA2 GLY 394 far 2 93 3 - 4.5-74.6 H LEU 122 - HA2 GLY 94 far 0 89 0 - 6.5-17.5 HE21 GLN 59 - HA2 GLY 394 far 0 97 0 - 6.7-67.7 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 5 assignments used, quality = 0.93: H GLY 94 + HA2 GLY 94 OK 93 93 100 100 2.7-2.9 3.0=100 H GLY 94 - HA2 GLY 394 far 5 93 5 - 2.0-73.3 H ALA 117 - HA2 GLY 94 far 0 60 0 - 6.2-15.8 H ALA 61 - HA2 GLY 394 far 0 100 0 - 6.5-73.0 H ARG 123 - HA2 GLY 94 far 0 92 0 - 7.6-18.9 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 5 assignments used, quality = 0.99: H LEU 93 + HA2 GLY 94 OK 99 99 100 100 5.1-5.4 422/3.0=90, 439/3.6=67, 5.9=57, 1726/4.4=52...(16) H LEU 93 - HA2 GLY 394 far 5 99 5 - 4.2-70.7 H LEU 62 - HA2 GLY 394 far 0 78 0 - 8.3-71.7 HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 9.6-14.5 HE1 HIS 51 - HA2 GLY 394 far 0 90 0 - 9.8-78.6 Violated in 20 structures by 0.42 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 3 out of 10 assignments used, quality = 0.89: QB ALA 61 + QB ALA 95 OK 57 65 100 87 3.0-4.8 1667/1723=30, 1665/246=27, 1598/1712=26, 1597/1711=22...(11) HG2 GLN 91 + QB ALA 95 OK 49 63 88 89 2.4-5.0 3.5/1719=44, 3.5/1720=27, 4.9/1728=24, 3214/1711=22...(11) HG LEU 96 + QB ALA 95 OK 48 99 50 98 3.8-6.4 2.1/3311=55, 1185/3.6=53, 3330/3274=34, 793/1727=30...(14) QB ARG 66 - QB ALA 95 far 0 100 0 - 7.2-10.3 QB ALA 61 - QB ALA 395 far 0 65 0 - 7.5-20.1 HB2 LEU 122 - QB ALA 95 far 0 87 0 - 8.3-13.4 HG LEU 96 - QB ALA 395 far 0 99 0 - 8.3-42.3 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 8.6-15.6 HB3 PRO 109 - QB ALA 395 far 0 83 0 - 8.7-36.8 HG2 GLN 91 - QB ALA 395 far 0 63 0 - 9.4-43.9 Violated in 11 structures by 0.13 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QB ALA 95 OK 95 100 95 100 3.2-5.8 252/246=66, 1189/3.6=60, 1112/1111=55, 1749/1713=54...(22) QD2 LEU 96 - QB ALA 395 far 0 100 0 - 6.0-18.3 Violated in 12 structures by 0.23 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.7-3.6 3.8=100 QD2 LEU 96 - HA LEU 396 far 2 99 3 - 3.2-45.8 Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 QD1 LEU 96 - HG LEU 396 far 2 99 3 - 4.1-45.9 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 2 99 3 - 3.1-19.9 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 3 out of 12 assignments used, quality = 1.00: HG3 GLN 101 + HB3 LEU 96 OK 95 100 95 100 1.6-6.9 1.8/3333=64, 4092/3.2=64, 4090/1.8=61, ~3337=57...(42) HB2 GLN 101 + HB3 LEU 96 OK 83 98 85 100 1.6-6.6 3506/3.2=60, 2.9/3333=55, 3.0/3335=54, ~3509=51...(35) HB3 PRO 97 + HB3 LEU 96 OK 64 95 68 100 4.7-6.4 ~3408=46, ~1748=39, ~3344=38, ~3411=36...(27) HG3 GLN 101 - HB3 LEU 396 far 10 100 10 - 4.7-77.7 HB3 PRO 58 - HB3 LEU 96 far 7 65 10 - 4.0-9.0 QB GLU 99 - HB3 LEU 396 far 5 100 5 - 2.6-59.2 HB2 GLN 101 - HB3 LEU 396 far 5 98 5 - 3.7-76.6 HB3 PRO 97 - HB3 LEU 396 far 5 95 5 - 2.5-80.6 QB GLU 99 - HB3 LEU 96 far 2 100 3 - 6.1-8.7 HB3 PRO 58 - HB3 LEU 396 far 2 65 3 - 5.6-71.1 QG PRO 126 - HB3 LEU 96 far 0 83 0 - 7.1-20.5 HB2 GLU 125 - HB3 LEU 96 far 0 97 0 - 8.3-19.1 Violated in 1 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 4 out of 13 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 96 100 100 96 1.9-2.8 3.2=73, 1743/2.1=28, 3.8/1188=25, ~931=17...(20) QD1 LEU 93 + QD1 LEU 96 OK 68 85 88 91 1.8-4.5 2.1/3318=55, 3.9/3332=27, 2.1/3265=23, 3.1/3258=18...(14) QG2 ILE 100 + QD1 LEU 96 OK 61 90 68 100 1.6-5.4 1609=84, 3465/2.1=46, 2.1/3463=26, 1610/3951=22...(38) QD1 LEU 118 + QD1 LEU 96 OK 27 90 55 53 2.6-8.2 3941/3590=14, 4.9/1314=13, 6.3/3319=9, 6.3/1754=9...(9) QG2 ILE 100 - QD1 LEU 396 far 9 90 10 - 1.8-20.9 QD2 LEU 118 - QD1 LEU 96 far 7 100 8 - 3.5-6.8 QD2 LEU 118 - QD1 LEU 396 far 2 100 3 - 3.6-16.2 HB3 LEU 96 - QD1 LEU 396 far 2 100 3 - 3.9-45.4 QD1 LEU 118 - QD1 LEU 396 far 0 90 0 - 4.7-18.2 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 5.2-8.3 QD1 LEU 93 - QD1 LEU 396 far 0 85 0 - 6.3-18.1 QG1 VAL 77 - QD1 LEU 96 far 0 95 0 - 8.8-20.9 QG1 VAL 77 - QD1 LEU 396 far 0 95 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 93 + QD1 LEU 96 OK 96 100 100 96 1.7-3.8 881/3332=39, 2.1/3265=28, 3290/165=24, 3288/3.8=23...(18) QD1 LEU 89 - QD1 LEU 96 far 2 76 3 - 4.2-8.5 QD2 LEU 93 - QD1 LEU 396 far 0 100 0 - 6.3-18.7 QD1 LEU 89 - QD1 LEU 396 far 0 76 0 - 9.6-15.1 Violated in 2 structures by 0.04 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.95: QG1 VAL 119 + QD1 LEU 96 OK 95 100 95 100 1.5-3.7 3951=99, 3949/2.1=67, 2.1/1754=58, 163/165=38...(18) QG1 VAL 119 - QD1 LEU 396 far 10 100 10 - 3.2-20.1 QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 6.2-10.1 Violated in 4 structures by 0.46 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 2 out of 6 assignments used, quality = 0.95: QB ALA 115 + QD1 LEU 96 OK 85 98 88 99 2.5-8.2 1679=79, 1687/148=54, 1688/165=54, 3253/3318=24...(14) HB3 LEU 93 + QD1 LEU 96 OK 64 65 98 100 1.9-4.9 3.1/3318=77, 2.9/3332=75, 1.8/3258=55, 3.0/3265=51...(15) QB ALA 115 - QD1 LEU 396 far 10 98 10 - 3.0-18.8 HG LEU 62 - QD1 LEU 96 far 7 100 8 - 4.5-9.0 HB3 LEU 93 - QD1 LEU 396 far 0 65 0 - 6.2-42.8 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 9.9-42.4 Violated in 2 structures by 0.04 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 1.9-2.6 3.2=100 HG12 ILE 100 + QD1 LEU 96 OK 36 63 58 100 3.2-5.5 3.2/1609=61, 2.9/3463=40, ~3472=39, 1.8/3470=32...(29) HG12 ILE 100 - QD1 LEU 396 far 6 63 10 - 3.8-45.0 QB ALA 117 - QD1 LEU 96 far 3 65 5 - 3.3-8.4 HB2 LEU 96 - QD1 LEU 396 far 2 100 3 - 4.8-44.0 HB3 LEU 122 - QD1 LEU 96 far 2 83 3 - 3.7-8.8 QG ARG 108 - QD1 LEU 96 far 2 81 3 - 3.8-11.6 QG ARG 108 - QD1 LEU 396 far 0 81 0 - 6.1-24.8 QB ALA 117 - QD1 LEU 396 far 0 65 0 - 7.3-15.1 HB3 LEU 122 - QD1 LEU 396 far 0 83 0 - 8.2-43.6 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 3322 from c13no.peaks (1.88, 0.54, 26.34 ppm; 3.32 A): 1 out of 10 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 122 - QD1 LEU 96 far 3 57 5 - 2.5-7.9 HG LEU 96 - QD1 LEU 396 far 2 100 3 - 4.1-45.9 HB3 PRO 109 - QD1 LEU 96 far 2 99 3 - 4.4-10.6 QB ALA 61 - QD1 LEU 96 far 0 92 0 - 5.0-7.2 HB3 PRO 109 - QD1 LEU 396 far 0 99 0 - 6.9-40.7 HB2 LEU 122 - QD1 LEU 396 far 0 57 0 - 7.3-42.6 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 7.5-14.6 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 7.8-19.2 QB ARG 66 - QD1 LEU 96 far 0 89 0 - 8.4-11.9 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 3 out of 12 assignments used, quality = 1.00: HG3 GLN 101 + QD1 LEU 96 OK 95 100 95 100 2.7-5.0 4092=54, 1.8/3324=50, 4089/3331=47, 2.9/3506=43...(44) HB2 GLN 101 + QD1 LEU 96 OK 91 98 93 100 1.4-6.4 3.0/3331=57, 3506=51, 1.8/3513=48, 2.9/4092=42...(38) HB3 PRO 58 + QD1 LEU 96 OK 28 65 53 80 3.9-6.0 2139/3951=28, 2140/1754=27, 232/239=21, 2175/165=20...(10) HB2 GLN 101 - QD1 LEU 396 far 7 98 8 - 2.2-44.9 HG3 GLN 101 - QD1 LEU 396 far 5 100 5 - 1.5-45.9 HB3 PRO 97 - QD1 LEU 396 far 5 95 5 - 3.8-48.2 QB GLU 99 - QD1 LEU 396 far 2 100 3 - 2.5-32.4 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 5.6-7.8 HB3 PRO 58 - QD1 LEU 396 far 0 65 0 - 5.7-42.2 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.0-7.1 QG PRO 126 - QD1 LEU 96 far 0 83 0 - 6.8-16.1 HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 7.1-15.2 Violated in 6 structures by 0.04 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 2 out of 10 assignments used, quality = 0.98: HG2 GLN 101 + QD1 LEU 96 OK 97 99 98 100 1.6-5.2 3503=72, 1.8/4092=65, 3596/3591=63, 434/3331=61...(41) HB2 PRO 58 + QD1 LEU 96 OK 23 71 35 94 3.7-6.6 156/165=41, 168/182=40, 2131/1754=37, 2133/3951=35...(10) HG2 GLN 101 - QD1 LEU 396 far 10 99 10 - 1.9-46.4 QG GLU 99 - QD1 LEU 396 far 1 57 3 - 3.2-30.6 QG GLU 99 - QD1 LEU 96 far 1 57 3 - 5.0-7.7 HB2 PRO 58 - QD1 LEU 396 far 0 71 0 - 6.7-41.7 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 7.0-12.6 HG2 GLU 85 - QD1 LEU 96 far 0 78 0 - 8.6-14.2 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 9.2-12.4 HG2 GLU 114 - QD1 LEU 396 far 0 78 0 - 9.6-38.1 Violated in 4 structures by 0.07 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 3.0-4.9 3376=92, 3327/2.1=91, ~1751=71, 1.8/3415=65...(27) QD ARG 103 + QD1 LEU 96 OK 62 97 68 95 2.7-8.4 6.1/3591=44, 3561/725=42, 1614/1609=35, 7.2/3590=25...(10) HD3 PRO 97 - QD1 LEU 396 far 5 100 5 - 2.9-46.6 QD ARG 103 - QD1 LEU 396 far 5 97 5 - 3.5-25.6 QD ARG 124 - QD1 LEU 96 far 2 96 3 - 6.2-13.8 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 8.9-12.0 Violated in 3 structures by 0.02 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 11 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.0-3.2 3.2=100 HG12 ILE 100 + QD2 LEU 96 OK 58 63 93 100 1.5-7.3 2.1/3472=78, 3.2/3465=65, 2.9/3464=45, 1.8/3471=36...(29) HB2 LEU 96 - QD2 LEU 396 far 5 100 5 - 3.2-45.1 HG12 ILE 100 - QD2 LEU 396 far 5 63 8 - 1.8-46.2 QB ALA 117 - QD2 LEU 96 far 3 65 5 - 3.6-9.2 QG ARG 108 - QD2 LEU 96 far 0 81 0 - 5.4-12.1 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.2-9.5 QB ALA 117 - QD2 LEU 396 far 0 65 0 - 7.7-16.5 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 8.0-11.0 QG ARG 108 - QD2 LEU 396 far 0 81 0 - 8.2-23.9 HB3 LEU 122 - QD2 LEU 396 far 0 83 0 - 8.4-45.4 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.4-3.3 3414=89, 1.8/1751=82, 2.3/1748=59, 3.8/931=58...(29) QD ARG 103 - QD2 LEU 96 far 12 97 13 - 4.8-10.5 HD3 PRO 97 - QD2 LEU 396 far 7 100 8 - 1.5-46.5 QD ARG 103 - QD2 LEU 396 far 2 97 3 - 4.9-26.1 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 7.6-11.4 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 8.2-13.5 Violated in 1 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 9 assignments used, quality = 0.97: 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 39 83 48 100 1.9-7.3 ~3472=60, 3468/2.1=56, 3469/2.1=50, ~1609=48...(21) HG12 ILE 100 - HG LEU 396 far 6 83 8 - 3.0-75.0 HB2 LEU 96 - HG LEU 396 far 5 95 5 - 5.4-74.3 HB3 LEU 122 - HG LEU 96 far 2 96 3 - 5.5-11.6 QG ARG 108 - HG LEU 96 far 2 60 3 - 5.5-15.2 QG ARG 108 - HG LEU 396 far 0 60 0 - 9.0-50.8 HB3 LEU 122 - HG LEU 396 far 0 96 0 - 9.3-73.3 QB ALA 63 - HG LEU 96 far 0 99 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 3 out of 11 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 61 73 83 100 1.7-6.9 1609/2.1=71, 3465/2.1=68, ~3463=46, ~3464=44...(24) QD1 LEU 93 + HG LEU 96 OK 59 97 63 97 3.1-7.4 ~3318=63, 3.9/3330=51, ~3265=44, ~3258=33...(10) QD1 LEU 118 - HG LEU 96 far 12 99 13 - 4.8-10.7 QG2 ILE 100 - HG LEU 396 far 7 73 10 - 2.0-46.0 HB3 LEU 96 - HG LEU 396 far 5 100 5 - 4.5-76.1 QD2 LEU 118 - HG LEU 396 far 2 98 3 - 4.6-40.3 QG1 VAL 88 - HG LEU 96 far 2 89 3 - 5.7-10.8 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 5.9-10.1 QD1 LEU 118 - HG LEU 396 far 0 99 0 - 6.8-42.7 QD1 LEU 93 - HG LEU 396 far 0 97 0 - 7.1-43.1 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 1 out of 7 assignments used, quality = 0.98: HA LEU 93 + HG LEU 96 OK 98 98 100 100 1.9-5.1 3332/2.1=88, 3260/2.1=60, ~768=36, ~3258=34...(13) HA2 GLY 94 - HG LEU 96 poor 13 65 20 - 4.6-8.0 HA3 GLY 94 - HG LEU 96 far 2 100 3 - 5.6-8.7 HA2 GLY 94 - HG LEU 396 far 2 65 3 - 5.5-71.2 HA LEU 62 - HG LEU 96 far 0 83 0 - 5.9-11.3 HA3 GLY 94 - HG LEU 396 far 0 100 0 - 6.2-69.7 HA LEU 93 - HG LEU 396 far 0 98 0 - 7.5-73.5 Violated in 10 structures by 0.15 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.97: HA GLN 101 + QD1 LEU 96 OK 97 100 98 100 1.7-4.9 3500=90, 3509/3.2=49, 2.9/1140=44, 3.0/3506=40...(38) HA GLN 101 - QD1 LEU 396 far 10 100 10 - 3.2-45.6 Violated in 2 structures by 0.10 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 1 out of 7 assignments used, quality = 1.00: HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 1.4-2.7 3261=76, 881/3318=53, 3330/2.1=44, 3260/2.1=35...(18) HA3 GLY 94 - QD1 LEU 396 far 0 100 0 - 5.3-40.1 HA3 GLY 94 - QD1 LEU 96 far 0 100 0 - 5.4-6.9 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 6.2-9.3 HA LEU 93 - QD1 LEU 396 far 0 100 0 - 7.2-43.3 HD3 PRO 126 - QD1 LEU 96 far 0 78 0 - 8.6-16.3 HA LEU 84 - QD1 LEU 96 far 0 98 0 - 8.7-14.1 Violated in 1 structures by 0.02 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 1 out of 6 assignments used, quality = 0.97: HG2 GLN 101 + HB3 LEU 96 OK 97 99 98 100 1.5-5.5 3337/1.8=91, 3324/3.2=66, 1183/3.8=65, 434/3335=61...(40) QG GLU 99 - HB3 LEU 96 poor 16 57 28 - 5.8-8.0 HG2 GLN 101 - HB3 LEU 396 far 12 99 13 - 4.4-77.0 HB2 PRO 58 - HB3 LEU 96 far 9 71 13 - 5.4-9.9 QG GLU 99 - HB3 LEU 396 far 3 57 5 - 3.4-57.1 HB2 PRO 58 - HB3 LEU 396 far 0 71 0 - 7.1-70.8 Violated in 1 structures by 0.02 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.0-4.1 4.8=100 HD3 PRO 97 - HB3 LEU 396 far 10 100 10 - 3.1-77.6 QD ARG 103 - HB3 LEU 96 far 2 97 3 - 5.1-10.3 QD ARG 103 - HB3 LEU 396 far 2 97 3 - 6.2-51.1 QD ARG 124 - HB3 LEU 96 far 0 96 0 - 8.6-18.5 HB2 PHE 50 - HB3 LEU 96 far 0 68 0 - 9.2-13.8 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 4 assignments used, quality = 0.96: HA GLN 101 + HB3 LEU 96 OK 96 98 98 100 2.1-5.2 3509/1.8=97, 3331/3.2=86, 3502/3.2=64, 462/3.8=64...(33) HA GLN 101 - HB3 LEU 396 far 10 98 10 - 4.3-75.8 HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 8.1-13.1 HD3 PRO 109 - HB3 LEU 396 far 0 60 0 - 9.7-68.7 Violated in 1 structures by 0.00 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 2 out of 11 assignments used, quality = 0.92: HA2 GLY 94 + HB3 LEU 96 OK 76 100 78 98 5.3-7.1 3340/1.8=53, ~1181=36, 6.5/1187=34, ~3368=34...(14) HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 1.5-4.6 4.8=100 HD2 PRO 97 - HB3 LEU 396 far 5 68 8 - 1.6-78.5 HA2 GLY 94 - HB3 LEU 396 far 2 100 3 - 5.2-72.3 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 7.1-12.9 HD3 PRO 58 - HB3 LEU 96 far 0 76 0 - 7.2-11.7 HA3 GLY 110 - HB3 LEU 96 far 0 65 0 - 7.2-18.2 HD3 PRO 58 - HB3 LEU 396 far 0 76 0 - 7.3-72.4 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.3-11.8 HA VAL 104 - HB3 LEU 396 far 0 100 0 - 7.4-70.4 HD3 PRO 112 - HB3 LEU 96 far 0 93 0 - 9.3-16.8 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 = 0.97: HG2 GLN 101 + HB2 LEU 96 OK 97 99 98 100 2.0-5.7 434/3509=68, 3333/1.8=66, 3324/3.2=56, 1.8/4090=54...(37) HG2 GLN 101 - HB2 LEU 396 far 7 99 8 - 3.5-75.3 HB2 PRO 58 - HB2 LEU 96 far 5 71 8 - 5.9-9.7 QG GLU 99 - HB2 LEU 396 far 1 57 3 - 2.3-55.6 QG GLU 99 - HB2 LEU 96 far 0 57 0 - 6.4-9.2 HB2 PRO 58 - HB2 LEU 396 far 0 71 0 - 6.6-69.5 Violated in 2 structures by 0.07 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 5 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 2.8-4.9 4.8=100 HD3 PRO 97 - HB2 LEU 396 far 5 97 5 - 4.2-75.8 QD ARG 103 - HB2 LEU 96 far 2 85 3 - 5.4-11.4 QD ARG 103 - HB2 LEU 396 far 2 85 3 - 6.5-49.6 QD ARG 124 - HB2 LEU 96 far 0 100 0 - 7.7-18.4 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 4 assignments used, quality = 0.93: HA GLN 101 + HB2 LEU 96 OK 93 98 95 100 3.0-6.7 3509=97, 3331/3.2=80, 3335/1.8=71, 434/3337=61...(33) HA GLN 101 - HB2 LEU 396 far 7 98 8 - 2.7-74.1 HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 7.8-13.9 HD3 PRO 109 - HB2 LEU 396 far 0 60 0 - 9.3-67.0 Violated in 4 structures by 0.11 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 2 out of 9 assignments used, quality = 0.95: HA2 GLY 94 + HB2 LEU 96 OK 90 100 95 95 4.3-5.9 3306/1206=39, 3336/1.8=38, ~1181=33, ~3368=31...(10) HA3 GLY 94 + HB2 LEU 96 OK 48 65 83 89 5.5-6.6 ~1181=33, ~3368=31, ~3336=30, 3.6/3364=27...(8) HA2 GLY 94 - HB2 LEU 396 far 2 100 3 - 4.0-72.7 HA3 GLY 94 - HB2 LEU 396 far 2 65 3 - 5.0-71.2 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 6.7-11.8 HA VAL 104 - HB2 LEU 396 far 0 95 0 - 6.8-68.7 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 7.4-12.7 HD3 PRO 112 - HB2 LEU 96 far 0 78 0 - 8.1-16.4 HA GLU 113 - HB2 LEU 96 far 0 93 0 - 9.5-14.2 Violated in 8 structures by 0.15 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 12 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.1-2.8 3.8=100 HD2 PRO 97 - HA LEU 396 far 6 85 8 - 4.2-78.0 HD3 PRO 58 - HA LEU 396 far 0 90 0 - 6.2-71.7 HA2 GLY 94 - HA LEU 96 far 0 97 0 - 6.3-6.9 HA2 GLY 94 - HA LEU 396 far 0 97 0 - 6.6-73.4 HA LEU 62 - HA LEU 96 far 0 87 0 - 7.3-11.5 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 7.4-10.3 HA3 GLY 110 - HA LEU 96 far 0 83 0 - 9.1-20.7 HD3 PRO 112 - HA LEU 96 far 0 99 0 - 9.3-19.2 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.3-14.2 HA VAL 104 - HA LEU 396 far 0 100 0 - 9.6-69.6 HA GLU 113 - HA LEU 96 far 0 100 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.0-2.5 3.8=100 HD3 PRO 97 - HA LEU 396 far 2 97 3 - 4.2-76.7 QD ARG 103 - HA LEU 96 far 0 85 0 - 6.9-12.2 QD ARG 103 - HA LEU 396 far 0 85 0 - 7.9-50.5 Violated in 0 structures by 0.00 A. Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.84: QB TYR 52 + HA LEU 96 OK 84 87 100 97 1.6-3.4 2060/931=58, 3382/3.8=57, 2059/4.6=49, 1114/5.8=35...(8) QB TYR 52 - HA LEU 396 far 2 87 3 - 5.6-57.6 Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 1 out of 11 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.2-4.8 3408=100, 3411/931=60, 2.3/3345=28, 3385/3.0=19...(12) HG2 PRO 97 - HA LEU 396 far 10 100 10 - 2.1-77.2 HB VAL 119 - HA LEU 96 far 9 93 10 - 5.2-8.2 QG GLU 54 - HA LEU 96 far 8 83 10 - 4.9-9.1 QG GLU 54 - HA LEU 396 far 6 83 8 - 3.5-58.8 HG2 PRO 58 - HA LEU 396 far 0 76 0 - 7.1-69.5 HG2 PRO 58 - HA LEU 96 far 0 76 0 - 7.3-10.4 HB VAL 119 - HA LEU 396 far 0 93 0 - 7.4-70.9 HB2 PRO 126 - HA LEU 96 far 0 63 0 - 7.8-24.7 HB2 GLN 64 - HA LEU 96 far 0 100 0 - 9.5-13.2 QB GLN 107 - HA LEU 96 far 0 92 0 - 9.9-15.7 Violated in 1 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 3 out of 11 assignments used, quality = 0.93: HG3 GLN 101 + HA LEU 96 OK 71 97 73 100 3.8-7.4 4092/3.8=56, 4101/3.0=52, 4090/3.0=49, ~3337=45...(24) HB3 PRO 97 + HA LEU 96 OK 62 63 100 98 4.8-5.0 2.3/3408=89, 6.0=44, 7.2/931=26, ~3377=15...(11) HB2 GLN 101 + HA LEU 96 OK 35 99 35 100 3.9-7.9 4062/3.8=55, 3535/3367=47, 4060/3.8=45, ~3509=37...(23) HB3 PRO 58 - HA LEU 96 far 7 96 8 - 5.5-8.6 HB2 GLN 101 - HA LEU 396 far 5 99 5 - 5.4-77.6 HG3 GLN 101 - HA LEU 396 far 5 97 5 - 4.7-77.0 QB GLU 99 - HA LEU 396 far 4 89 5 - 2.9-58.5 HB3 PRO 97 - HA LEU 396 far 3 63 5 - 2.7-80.0 HB3 PRO 58 - HA LEU 396 far 2 96 3 - 5.8-70.3 QB GLU 99 - HA LEU 96 far 0 89 0 - 6.8-9.5 QG PRO 126 - HA LEU 96 far 0 100 0 - 8.9-21.1 Violated in 0 structures by 0.00 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 1.8-3.9 240=100, 2.2/252=89, 238/1753=66, 239/2.1=66...(20) QE TYR 52 - QD2 LEU 396 far 7 100 8 - 4.6-28.9 Violated in 1 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.4-4.2 1189=79, 1185/2.1=70, 1188/2.1=61, 3.0/931=59...(24) QD PHE 92 + QD2 LEU 96 OK 85 95 90 100 2.6-5.9 148/2.1=55, 2.2/167=53, 153=44, ~165=35...(25) H LEU 96 - QD2 LEU 396 far 2 100 3 - 4.6-44.0 HE22 GLN 59 - QD2 LEU 96 far 0 89 0 - 6.2-9.0 QD PHE 92 - QD2 LEU 396 far 0 95 0 - 7.3-27.7 HE22 GLN 59 - QD2 LEU 396 far 0 89 0 - 8.7-43.3 Violated in 3 structures by 0.07 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + QD2 LEU 96 far 0 73 0 - 8.6-12.4 Violated in 20 structures by 6.04 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 6 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 1.5-4.8 167=100, 165/2.1=82, 163/3949=69, 2.2/183=68...(22) QD PHE 50 - QD2 LEU 96 far 2 78 3 - 5.3-8.8 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 5.9-11.2 QE PHE 92 - QD2 LEU 396 far 0 100 0 - 6.8-27.0 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 9.8-25.4 HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 9.9-45.9 Violated in 2 structures by 0.05 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 2 out of 11 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 97 99 98 100 3.0-5.2 1201/2.1=76, 1202=74, 1198/3.2=59, ~1209=52...(35) H ALA 95 + QD2 LEU 96 OK 95 95 100 100 2.3-6.0 1112=94, 1113/2.1=78, 2.9/3311=77, 4.6/1189=61...(16) H GLY 57 - QD2 LEU 96 far 17 97 18 - 5.8-8.6 HE21 GLN 101 - QD2 LEU 396 far 5 99 5 - 2.7-47.8 H LEU 122 - QD2 LEU 96 far 4 87 5 - 5.0-9.0 HE21 GLN 59 - QD2 LEU 96 far 0 98 0 - 6.5-10.2 H ALA 95 - QD2 LEU 396 far 0 95 0 - 6.7-42.2 H GLY 57 - QD2 LEU 396 far 0 97 0 - 7.8-48.0 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 8.0-13.0 H LEU 122 - QD2 LEU 396 far 0 87 0 - 8.6-45.0 HE21 GLN 59 - QD2 LEU 396 far 0 98 0 - 9.6-41.9 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 = 0.89: H VAL 119 + QD2 LEU 96 OK 89 99 90 100 3.6-7.4 1315=98, 3969/3949=96, 1314/2.1=86, 3979/1753=83...(9) H VAL 119 - QD2 LEU 396 far 10 99 10 - 5.9-41.6 H GLN 91 - QD2 LEU 96 far 0 99 0 - 6.9-10.4 Violated in 15 structures by 0.76 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 3 out of 8 assignments used, quality = 0.99: H GLN 101 + QD2 LEU 96 OK 97 99 98 100 1.1-6.6 1140/2.1=92, 1141=91, 4.3/3465=80, 3489/3472=76...(27) H ALA 116 + QD2 LEU 96 OK 49 92 68 78 4.1-10.8 964/167=56, 965/153=29, 3358/2.1=24, 2176/1747=8 H GLN 59 + QD2 LEU 96 OK 36 100 43 85 5.5-8.5 841/1753=66, 133/167=34, 4.1/1747=22, 7.6/1746=13 H GLN 101 - QD2 LEU 396 far 10 99 10 - 2.0-46.3 H ALA 116 - QD2 LEU 396 far 2 92 3 - 6.1-39.9 H LEU 89 - QD2 LEU 96 far 0 89 0 - 7.7-11.4 H GLY 127 - QD2 LEU 96 far 0 100 0 - 8.8-20.4 H GLN 59 - QD2 LEU 396 far 0 100 0 - 8.9-43.8 Violated in 1 structures by 0.05 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 2.3-4.9 148=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 2.5-4.2 1188=90, 1185/2.1=73, 1189/2.1=63, 1186/3.2=55...(25) HE22 GLN 107 - QD1 LEU 96 far 6 76 8 - 3.9-10.8 H LEU 96 - QD1 LEU 396 far 0 96 0 - 6.3-43.0 HE22 GLN 59 - QD1 LEU 96 far 0 98 0 - 7.3-10.7 HE22 GLN 107 - QD1 LEU 396 far 0 76 0 - 7.4-40.7 QD PHE 92 - QD1 LEU 396 far 0 100 0 - 7.6-26.7 HE22 GLN 59 - QD1 LEU 396 far 0 98 0 - 7.7-42.4 H PHE 50 - QD1 LEU 96 far 0 63 0 - 9.9-11.9 Violated in 3 structures by 0.03 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 2.0-4.1 165=96, 2.2/148=82, 167/2.1=77, 2.2/182=71...(25) QE PHE 92 - QD1 LEU 396 far 0 97 0 - 6.0-28.0 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 7.1-12.4 QD PHE 50 - QD1 LEU 96 far 0 93 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 2 out of 10 assignments used, quality = 1.00: H ALA 95 + QD1 LEU 96 OK 100 100 100 100 3.6-5.8 1113=80, 1112/2.1=75, 445/1188=62, 431/1181=61...(23) HE21 GLN 101 + QD1 LEU 96 OK 97 100 98 100 1.9-4.6 1201=94, 1.7/1209=67, 1202/2.1=65, 475/3331=61...(35) HE21 GLN 101 - QD1 LEU 396 far 7 100 8 - 2.2-48.0 H LEU 122 - QD1 LEU 96 far 7 68 10 - 2.7-8.3 H ALA 95 - QD1 LEU 396 far 0 100 0 - 7.3-41.1 HE21 GLN 59 - QD1 LEU 96 far 0 100 0 - 7.5-10.5 H GLY 57 - QD1 LEU 96 far 0 100 0 - 7.9-10.2 H LEU 122 - QD1 LEU 396 far 0 68 0 - 8.1-43.2 HE21 GLN 59 - QD1 LEU 396 far 0 100 0 - 8.3-41.5 H GLY 57 - QD1 LEU 396 far 0 100 0 - 9.0-46.8 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 7 assignments used, quality = 0.87: H VAL 104 + QD1 LEU 96 OK 80 87 93 100 3.1-7.9 2.9/3591=95, 725=83, 728/3589=73, 3.0/3590=62...(15) H ALA 115 + QD1 LEU 96 OK 33 100 40 83 5.3-11.0 2.9/1679=67, 3293/3318=28, 565/3358=16, 3299/3317=7...(6) H GLY 121 - QD1 LEU 96 far 9 87 10 - 3.1-8.3 H VAL 104 - QD1 LEU 396 far 9 87 10 - 3.5-43.6 H ALA 115 - QD1 LEU 396 far 2 100 3 - 6.1-40.6 H GLY 121 - QD1 LEU 396 far 0 87 0 - 7.9-41.9 H GLY 128 - QD1 LEU 96 far 0 99 0 - 8.8-19.0 Violated in 3 structures by 0.19 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 96 OK 97 97 100 100 3.1-5.2 3.0/3332=93, 768=83, 3294/3318=77, 4.5/148=64...(20) H LEU 62 - QD1 LEU 96 far 0 100 0 - 6.7-9.6 H LEU 93 - QD1 LEU 396 far 0 97 0 - 8.3-41.1 H GLN 64 - QD1 LEU 96 far 0 100 0 - 9.2-12.0 Violated in 1 structures by 0.05 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 2 out of 8 assignments used, quality = 0.98: H GLN 101 + QD1 LEU 96 OK 97 99 98 100 2.3-5.5 1140=99, 2.9/3331=84, 4.3/1609=73, 1141/2.1=67...(28) H ALA 116 + QD1 LEU 96 OK 37 92 45 89 4.7-9.7 3.7/1679=55, 964/165=48, 965/148=28, 3352/2.1=17...(7) H GLN 101 - QD1 LEU 396 far 10 99 10 - 1.2-47.0 H ALA 116 - QD1 LEU 396 far 2 92 3 - 6.2-41.0 H LEU 89 - QD1 LEU 96 far 0 89 0 - 6.5-9.9 H GLN 59 - QD1 LEU 96 far 0 100 0 - 6.9-8.9 H GLY 127 - QD1 LEU 96 far 0 100 0 - 7.5-19.7 H GLN 59 - QD1 LEU 396 far 0 100 0 - 8.1-42.2 Violated in 2 structures by 0.08 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.91: H GLN 105 + QD1 LEU 96 OK 91 98 93 100 3.8-8.1 1220=97, 1219/3591=90, 3295/3318=70, 494/725=69...(11) H GLN 105 - QD1 LEU 396 far 5 98 5 - 4.4-43.8 H GLU 60 - QD1 LEU 96 far 0 97 0 - 8.2-10.8 Violated in 9 structures by 0.40 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 2.2-4.6 1185=96, 1188/2.1=68, 1189/2.1=67, 1186/3.0=61...(12) QD PHE 92 + HG LEU 96 OK 59 100 60 99 2.0-6.1 148/2.1=68, 153/2.1=53, ~165=41, ~167=39...(18) HE22 GLN 107 - HG LEU 96 far 0 76 0 - 6.2-13.8 H LEU 96 - HG LEU 396 far 0 96 0 - 7.1-73.1 HE22 GLN 59 - HG LEU 96 far 0 98 0 - 8.4-12.3 Violated in 10 structures by 0.27 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 2 out of 9 assignments used, quality = 0.99: HE21 GLN 101 + HG LEU 96 OK 97 99 98 100 1.7-6.2 1201/2.1=78, 1202/2.1=70, 1198/3.0=63, ~1209=54...(24) H ALA 95 + HG LEU 96 OK 64 95 68 100 3.5-7.0 1113/2.1=80, 1112/2.1=76, 4.6/1185=69, ~3311=52...(10) HE21 GLN 101 - HG LEU 396 far 5 99 5 - 4.1-79.2 H LEU 122 - HG LEU 96 far 2 87 3 - 5.2-11.5 H GLY 57 - HG LEU 96 far 0 97 0 - 7.5-10.8 HE21 GLN 59 - HG LEU 96 far 0 98 0 - 8.4-13.1 H LEU 122 - HG LEU 396 far 0 87 0 - 8.8-72.8 H ALA 95 - HG LEU 396 far 0 95 0 - 8.9-70.9 H GLY 57 - HG LEU 396 far 0 97 0 - 9.4-77.1 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 6 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.6 3.8=100 QD PHE 92 + HB3 LEU 96 OK 52 95 55 100 3.7-7.7 148/3.2=65, 153/3.2=55, ~165=41, ~167=39...(16) H LEU 96 - HB3 LEU 396 far 0 100 0 - 6.4-74.4 QD PHE 92 - HB3 LEU 396 far 0 95 0 - 8.2-54.5 HE22 GLN 59 - HB3 LEU 96 far 0 89 0 - 8.6-13.9 HE22 GLN 59 - HB3 LEU 396 far 0 89 0 - 9.7-71.3 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 6 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.0-2.5 3.8=100 QD PHE 92 + HB2 LEU 96 OK 75 95 80 99 2.2-6.6 148/3.2=61, 153/3.2=51, ~165=38, ~167=36...(17) H LEU 96 - HB2 LEU 396 far 0 100 0 - 7.4-74.7 HE22 GLN 59 - HB2 LEU 396 far 0 89 0 - 8.5-69.6 QD PHE 92 - HB2 LEU 396 far 0 95 0 - 8.5-53.5 HE22 GLN 59 - HB2 LEU 96 far 0 89 0 - 9.5-14.1 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 2 out of 8 assignments used, quality = 1.00: H ALA 95 + HB2 LEU 96 OK 100 100 100 100 3.5-4.4 1113/3.2=75, 1112/3.2=71, 445/3.8=67, 1111/5.9=55...(13) HE21 GLN 101 + HB2 LEU 96 OK 95 100 95 100 1.8-4.6 1198=76, 1.7/1206=73, 1194/3337=73, 1201/3.2=70...(28) HE21 GLN 101 - HB2 LEU 396 far 10 100 10 - 3.8-77.4 H LEU 122 - HB2 LEU 96 far 2 68 3 - 5.8-12.6 H ALA 95 - HB2 LEU 396 far 0 100 0 - 7.2-72.4 H GLY 57 - HB2 LEU 96 far 0 100 0 - 8.3-12.5 H GLY 57 - HB2 LEU 396 far 0 100 0 - 8.6-74.9 HE21 GLN 59 - HB2 LEU 96 far 0 100 0 - 9.6-14.5 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 8 assignments used, quality = 0.96: H GLN 101 + HB2 LEU 96 OK 96 98 98 100 3.7-6.3 2.9/3509=90, 1140/3.2=80, 1141/3.2=70, 4109/3337=70...(18) H GLN 101 - HB2 LEU 396 far 7 98 8 - 1.7-75.6 H ALA 116 - HB2 LEU 96 far 0 100 0 - 7.4-10.4 H LEU 89 - HB2 LEU 96 far 0 100 0 - 7.9-11.7 H GLN 59 - HB2 LEU 96 far 0 90 0 - 8.0-12.0 H GLY 127 - HB2 LEU 96 far 0 90 0 - 8.1-26.4 H GLN 59 - HB2 LEU 396 far 0 90 0 - 8.2-71.3 H ALA 116 - HB2 LEU 396 far 0 100 0 - 9.9-68.1 Violated in 5 structures by 0.08 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 2 out of 6 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 84 95 90 98 4.2-6.5 148/3.8=56, 153/931=52, 4.5/3369=34, 3363/3.0=28...(16) H LEU 96 - HA LEU 396 far 0 100 0 - 6.3-75.4 QD PHE 92 - HA LEU 396 far 0 95 0 - 9.3-54.2 HE22 GLN 59 - HA LEU 96 far 0 89 0 - 9.7-13.0 HE22 GLN 59 - HA LEU 396 far 0 89 0 - 9.9-70.3 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.32 A): 1 out of 7 assignments used, quality = 0.86: H GLN 101 + HA LEU 96 OK 86 89 98 100 4.2-6.0 3365/3.0=67, 1140/3.8=65, 1141/3.8=57, ~3509=52...(15) H GLN 101 - HA LEU 396 far 7 89 8 - 3.8-76.5 H GLN 59 - HA LEU 396 far 0 73 0 - 8.4-72.1 H ALA 116 - HA LEU 96 far 0 99 0 - 8.5-13.1 H GLN 59 - HA LEU 96 far 0 73 0 - 8.5-10.8 H ALA 116 - HA LEU 396 far 0 99 0 - 9.6-68.9 H GLY 127 - HA LEU 96 far 0 73 0 - 9.8-26.5 Violated in 5 structures by 0.13 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 1 out of 6 assignments used, quality = 0.97: H GLY 94 + HA LEU 96 OK 97 100 98 100 6.0-6.9 1181/3.8=71, 1177/4.6=68, 423/5.8=63, 1180/3288=58...(13) H ALA 61 - HA LEU 96 far 0 98 0 - 7.2-10.5 H GLY 94 - HA LEU 396 far 0 100 0 - 7.7-72.6 H ALA 117 - HA LEU 96 far 0 83 0 - 7.8-13.0 H ARG 123 - HA LEU 96 far 0 73 0 - 7.9-13.3 H ALA 61 - HA LEU 396 far 0 98 0 - 9.7-75.9 Violated in 20 structures by 0.89 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.56: H LEU 93 + HA LEU 96 OK 56 71 80 99 6.3-7.7 3357/3.8=57, 4.6/3368=55, 4.7/3288=54, 439/5.8=37...(12) H ALA 102 - HA LEU 96 far 0 65 0 - 7.0-9.3 H ALA 102 - HA LEU 396 far 0 65 0 - 7.3-76.3 H LEU 62 - HA LEU 96 far 0 97 0 - 7.8-11.1 H LEU 93 - HA LEU 396 far 0 71 0 - 9.2-73.2 Violated in 20 structures by 1.25 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HA PRO 97 - HB2 PRO 397 far 2 100 3 - 2.9-82.2 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 97 - HB3 PRO 397 far 3 100 3 - 4.0-83.5 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 HD3 PRO 97 - HB3 PRO 397 far 5 100 5 - 1.3-80.8 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 8.0-12.1 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 3 out of 11 assignments used, quality = 1.00: HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 100 1.0-4.1 3.2/3327=47, 4.8=43, 3.2/3376=34, 1187/4.8=32...(24) QG2 ILE 100 + HD3 PRO 97 OK 90 100 90 100 2.4-5.8 2.1/3378=53, 3465/3327=46, 1614=43, 3.0/2728=43...(40) QD1 ILE 100 + HD3 PRO 97 OK 66 73 90 100 1.3-6.5 2728=54, 3.2/3378=43, 2726/2.3=38, ~3375=35...(31) QG2 ILE 100 - HD3 PRO 397 far 7 100 8 - 2.6-46.6 HB3 LEU 96 - HD3 PRO 397 far 5 90 5 - 3.1-77.6 QD1 ILE 100 - HD3 PRO 397 far 4 73 5 - 3.7-48.2 QD2 LEU 118 - HD3 PRO 397 far 0 97 0 - 5.9-41.0 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 6.2-11.8 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 6.2-11.2 QD1 LEU 118 - HD3 PRO 397 far 0 63 0 - 8.3-43.5 QG1 VAL 88 - HD3 PRO 97 far 0 100 0 - 8.6-12.2 Violated in 4 structures by 0.03 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.95: HG12 ILE 100 + HD2 PRO 97 OK 95 100 95 100 2.8-5.7 3386/2.3=76, 2.1/2731=54, 3481=50, ~2728=48...(35) HG12 ILE 100 - HD2 PRO 397 far 10 100 10 - 2.2-75.6 HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 8.1-13.1 HB3 LEU 122 - HD2 PRO 397 far 0 98 0 - 9.3-73.4 Violated in 4 structures by 0.21 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.0-4.9 2.1/3327=93, 5.3=82, ~1751=74, ~3413=68...(27) QD1 LEU 96 - HD3 PRO 397 far 5 100 5 - 2.9-46.6 Violated in 3 structures by 0.03 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 6 assignments used, quality = 0.96: HG12 ILE 100 + HD3 PRO 97 OK 89 99 90 100 1.9-6.3 3386/2.3=78, 3375/1.8=75, 2.1/2728=67, 2.9/3378=65...(33) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 2.8-4.9 4.8=75, 3.2/3327=66, 3.2/3376=51, 1186/4.8=50...(22) HG12 ILE 100 - HD3 PRO 397 far 10 99 10 - 2.6-75.8 HB2 LEU 96 - HD3 PRO 397 far 3 65 5 - 4.2-75.8 HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 7.4-11.7 HB3 LEU 122 - HD3 PRO 397 far 0 100 0 - 8.3-73.3 Violated in 1 structures by 0.01 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 1 out of 8 assignments used, quality = 0.95: HB ILE 100 + HD3 PRO 97 OK 95 100 95 100 1.5-5.7 3459=73, 3.2/2728=53, 3464/3327=45, 2.1/1614=44...(31) HB ILE 100 - HD3 PRO 397 far 10 100 10 - 3.0-78.2 HG2 ARG 103 - HD3 PRO 397 far 2 90 3 - 5.3-72.3 HG2 ARG 103 - HD3 PRO 97 far 2 90 3 - 5.6-11.6 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 5.7-10.8 HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 5.8-12.5 HG2 GLN 91 - HD3 PRO 97 far 0 81 0 - 9.2-13.3 HG2 ARG 123 - HD3 PRO 397 far 0 100 0 - 9.7-75.8 Violated in 6 structures by 0.11 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 1 out of 14 assignments used, quality = 0.92: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-3.0 2.3=100 HB2 GLN 101 - HD3 PRO 97 poor 16 63 25 - 1.7-8.1 HB3 PRO 58 - HD3 PRO 97 far 10 97 10 - 4.8-8.6 HG3 PRO 97 - HD3 PRO 397 far 7 92 8 - 1.6-80.0 HG3 PRO 98 - HD3 PRO 397 far 2 89 3 - 5.2-83.5 HB2 GLN 101 - HD3 PRO 397 far 0 63 0 - 5.5-76.9 HB3 PRO 58 - HD3 PRO 397 far 0 97 0 - 6.2-72.5 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.0-7.8 QB GLN 105 - HD3 PRO 397 far 0 97 0 - 7.1-55.9 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 8.3-12.6 HG2 PRO 109 - HD3 PRO 97 far 0 81 0 - 9.0-14.2 QG PRO 126 - HD3 PRO 97 far 0 89 0 - 9.4-19.9 HG2 PRO 109 - HD3 PRO 397 far 0 81 0 - 9.6-71.2 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 1 out of 10 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 QG GLU 54 - HD3 PRO 97 poor 17 87 20 - 3.7-8.0 HB VAL 119 - HD3 PRO 97 far 10 96 10 - 3.8-8.8 HG2 PRO 97 - HD3 PRO 397 far 7 100 8 - 3.0-79.4 QG GLU 54 - HD3 PRO 397 far 4 87 5 - 3.8-60.8 HB VAL 119 - HD3 PRO 397 far 0 96 0 - 6.5-73.2 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 6.8-11.1 HG2 PRO 58 - HD3 PRO 397 far 0 81 0 - 8.3-71.6 HB2 PRO 126 - HD3 PRO 97 far 0 57 0 - 8.6-22.8 QB GLN 107 - HD3 PRO 97 far 0 89 0 - 8.7-15.2 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 3 assignments used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 3.9-4.0 3.0=100 HB2 PRO 97 - HD3 PRO 397 far 5 99 5 - 2.7-81.6 HB3 PHE 50 - HD3 PRO 97 far 0 71 0 - 9.1-13.1 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 = 0.89: QB TYR 52 + HD3 PRO 97 OK 89 89 100 100 2.1-5.2 2.1/241=96, 229/228=67, ~3426=61, 3343/3.8=60...(15) QB TYR 52 - HD3 PRO 397 far 4 89 5 - 6.1-56.9 Violated in 3 structures by 0.06 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.0-2.5 3.8=100 HA LEU 96 - HD3 PRO 397 far 2 99 3 - 4.2-76.7 Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 97 - HD2 PRO 397 far 2 100 3 - 4.4-80.8 Violated in 7 structures by 0.16 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 3 out of 10 assignments used, quality = 0.99: QG2 ILE 100 + HG2 PRO 97 OK 95 100 95 100 1.7-4.2 3.2/3386=45, 3.0/2726=41, 1616/2.3=35, 3465/3411=33...(39) QD1 ILE 100 + HG2 PRO 97 OK 72 73 98 100 1.7-4.7 2.1/3386=56, 2726=53, 2728/2.3=37, 2727/2.3=32...(35) HB3 LEU 96 + HG2 PRO 97 OK 49 90 55 99 3.6-6.2 3.0/3408=51, 3.2/3411=33, ~1751=24, ~3327=23...(25) HB3 LEU 96 - HG2 PRO 397 far 5 90 5 - 1.9-78.0 QD1 ILE 100 - HG2 PRO 397 far 4 73 5 - 4.3-50.1 QG2 ILE 100 - HG2 PRO 397 far 2 100 3 - 3.5-48.5 QD2 LEU 118 - HG2 PRO 97 far 0 97 0 - 6.7-11.9 QD2 LEU 118 - HG2 PRO 397 far 0 97 0 - 6.9-42.9 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 7.1-11.6 QD1 LEU 118 - HG2 PRO 397 far 0 63 0 - 9.4-45.3 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.97: HG12 ILE 100 + HG2 PRO 97 OK 97 99 98 100 1.3-4.4 2.1/2726=61, 3375/2.3=60, ~3395=38, ~2727=37...(33) HB2 LEU 96 - HG2 PRO 97 far 8 65 13 - 5.2-6.7 HG12 ILE 100 - HG2 PRO 397 far 7 99 8 - 3.7-78.1 HB2 LEU 96 - HG2 PRO 397 far 3 65 5 - 3.0-76.3 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 5.6-12.3 HB3 LEU 122 - HG2 PRO 397 far 0 100 0 - 7.5-75.7 Violated in 2 structures by 0.02 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 9 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 PRO 97 - HG2 PRO 397 far 2 98 3 - 3.1-81.5 HG3 PRO 98 - HG2 PRO 397 far 2 97 3 - 3.9-84.2 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 5.0-6.9 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 5.3-10.2 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 6.4-74.7 QB GLN 105 - HG2 PRO 397 far 0 100 0 - 7.1-57.9 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 8.8-12.0 HG2 PRO 109 - HG2 PRO 97 far 0 92 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 97 - HG2 PRO 397 far 3 100 3 - 2.7-82.4 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 4 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 97 - HG2 PRO 397 far 7 100 8 - 3.0-79.4 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 6.5-10.7 QD ARG 103 - HG2 PRO 397 far 0 95 0 - 7.8-54.5 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 10 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 lone 5 87 35 17 2.2-7.4 ~104=4, ~101=4, 3876/2727=3, ~3407=3...(6) QG GLU 54 - HB2 PRO 397 far 4 87 5 - 4.7-63.3 HG2 PRO 97 - HB2 PRO 397 far 2 100 3 - 2.7-82.4 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 6.7-11.3 HG2 PRO 58 - HB2 PRO 397 far 0 81 0 - 8.4-75.2 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 8.5-14.7 HB VAL 119 - HB2 PRO 397 far 0 96 0 - 9.0-76.1 HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 9.6-22.2 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 9.6-19.6 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 10 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 51 98 88 59 2.8-4.5 3453/3416=14, ~1190=11, 6.3/3393=8, 6.4/2727=7...(14) QB GLU 54 - HB2 PRO 97 far 15 85 18 - 2.3-8.8 HB3 PRO 97 - HB2 PRO 397 far 2 100 3 - 4.0-83.5 QB GLU 99 - HB2 PRO 397 far 2 98 3 - 4.1-63.1 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 4.3-7.5 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 4.7-8.1 QB GLU 54 - HB2 PRO 397 far 0 85 0 - 5.4-62.9 HG3 GLN 101 - HB2 PRO 397 far 0 90 0 - 6.9-80.7 HB2 GLN 101 - HB2 PRO 397 far 0 83 0 - 8.0-79.5 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 9 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 67 97 98 71 3.2-4.4 3401=24, 2.3/3398=20, 1082/5.0=17, 3403/2.3=15...(10) HG3 PRO 97 - HB2 PRO 397 far 2 98 3 - 3.9-82.9 HG3 PRO 98 - HB2 PRO 397 far 0 97 0 - 5.5-86.4 HB3 PRO 58 - HB2 PRO 397 far 0 90 0 - 5.6-75.8 QB GLN 105 - HB2 PRO 397 far 0 100 0 - 5.8-58.6 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 7.8-12.2 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 9.7-19.3 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.7-11.7 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 = 0.72: HB ILE 100 + HB2 PRO 97 OK 72 87 83 100 2.1-6.0 3.2/2727=50, 2.9/3395=50, 4.0/3416=39, 3459/3.0=39...(32) HB ILE 100 - HB2 PRO 397 far 2 87 3 - 4.6-81.2 HG2 ARG 123 - HB2 PRO 97 far 2 71 3 - 5.0-15.0 HB3 GLU 53 - HB2 PRO 97 far 0 99 0 - 6.1-11.7 HB3 GLU 53 - HB2 PRO 397 far 0 99 0 - 8.7-81.7 Violated in 6 structures by 0.40 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 95 + HB2 PRO 397 far 2 93 3 - 3.1-45.7 QB ALA 95 + HB2 PRO 97 far 0 93 0 - 7.4-8.6 Violated in 19 structures by 3.21 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.95: HG13 ILE 100 + HB2 PRO 97 OK 95 100 95 100 1.8-5.7 2.1/2727=78, 2.9/3393=77, ~3386=63, 233/3416=56...(29) HG13 ILE 100 - HB2 PRO 397 far 7 100 8 - 5.4-79.8 Violated in 9 structures by 0.18 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.17 A): 2 out of 10 assignments used, quality = 0.99: QD1 ILE 100 + HB2 PRO 97 OK 95 100 95 100 2.1-5.7 2727=78, 2726/2.3=63, 3.2/3393=59, 2.1/3395=59...(32) QG2 ILE 100 + HB2 PRO 97 OK 82 89 93 100 2.7-5.5 2.1/3393=73, 3.0/2727=53, 3.2/3395=49, 4.0/3416=40...(36) QD1 LEU 122 - HB2 PRO 97 far 12 93 13 - 4.2-9.2 QD1 ILE 100 - HB2 PRO 397 far 5 100 5 - 4.0-50.6 QD2 LEU 122 - HB2 PRO 97 far 5 92 5 - 4.4-11.7 QQG VAL 104 - HB2 PRO 97 far 2 97 3 - 5.5-9.4 QD1 LEU 122 - HB2 PRO 397 far 2 93 3 - 5.3-47.1 QG2 ILE 100 - HB2 PRO 397 far 2 89 3 - 5.5-49.1 QQG VAL 104 - HB2 PRO 397 far 0 97 0 - 6.3-31.8 QD2 LEU 122 - HB2 PRO 397 far 0 92 0 - 7.8-49.4 Violated in 9 structures by 0.11 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 97 - HB2 PRO 397 far 5 100 5 - 2.7-81.6 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 6.7-11.1 QD ARG 103 - HB2 PRO 397 far 0 95 0 - 9.7-55.1 HB2 PHE 50 - HB2 PRO 397 far 0 63 0 - 9.7-71.2 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 3.9-4.0 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 87 90 100 97 1.4-3.6 3.8=82, 2.3/3392=32, 3399/1.8=31, 3407/2.3=18...(11) HD2 PRO 97 - HB2 PRO 397 far 5 100 5 - 3.6-81.4 HA GLU 54 - HB2 PRO 97 far 5 96 5 - 4.3-10.0 HD3 PRO 98 - HB2 PRO 397 far 2 90 3 - 3.7-84.6 HA GLU 54 - HB2 PRO 397 far 0 96 0 - 6.0-81.0 HD3 PRO 58 - HB2 PRO 397 far 0 100 0 - 8.2-77.4 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 8.9-13.9 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 9.3-22.4 HA VAL 104 - HB2 PRO 97 far 0 78 0 - 9.8-13.5 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 9 assignments used, quality = 1.00: HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 89 90 100 98 2.5-3.9 3.8=90, 3398/1.8=36, ~3392=20, ~3401=20...(13) HA GLU 54 - HB3 PRO 97 poor 12 96 23 54 4.1-9.0 101/2.3=15, 3.0/713=10, ~711=8, 8.5/794=8...(11) HD2 PRO 97 - HB3 PRO 397 far 5 100 5 - 3.0-82.0 HA GLU 54 - HB3 PRO 397 far 2 96 3 - 4.3-79.9 HD3 PRO 98 - HB3 PRO 397 far 2 90 3 - 4.5-85.1 HD3 PRO 58 - HB3 PRO 397 far 0 100 0 - 7.5-76.2 HD3 PRO 58 - HB3 PRO 97 far 0 100 0 - 9.0-13.2 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 9.8-23.6 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 97 - HB3 PRO 397 far 5 100 5 - 4.2-82.8 Violated in 0 structures by 0.00 A. Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 97 + HG3 PRO 98 OK 87 99 98 90 3.2-4.4 3392=40, 5.0/1082=32, 3398/2.3=31, 2.3/3403=25...(12) HB2 PRO 97 - HG3 PRO 397 far 3 100 3 - 3.9-82.9 HB2 PRO 97 - HG3 PRO 398 far 0 99 0 - 5.5-86.4 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 17 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 97 - HG3 PRO 397 far 7 100 8 - 1.6-80.0 QD ARG 103 - HG2 PRO 109 far 7 98 8 - 3.4-10.0 HD3 PRO 97 - HG3 PRO 398 far 2 98 3 - 5.2-83.5 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 5.7-10.0 QD ARG 103 - HG2 PRO 409 far 0 98 0 - 6.8-49.6 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.0-7.8 HB2 PHE 50 - HG3 PRO 398 far 0 77 0 - 7.1-73.2 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 8.1-12.4 QD ARG 103 - HG3 PRO 397 far 0 99 0 - 8.7-54.3 HD2 ARG 70 - HG2 PRO 109 far 0 96 0 - 8.8-30.4 HD3 PRO 97 - HG2 PRO 109 far 0 99 0 - 9.0-14.2 QD ARG 103 - HG3 PRO 398 far 0 97 0 - 9.0-56.7 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 9.5-18.8 HD3 PRO 97 - HG2 PRO 409 far 0 99 0 - 9.6-71.2 QD ARG 124 - HG2 PRO 409 far 0 87 0 - 9.7-55.4 QD ARG 124 - HG2 PRO 109 far 0 87 0 - 9.9-17.4 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 5 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 4.3-4.7 4.6=80, 4.5/1082=53, 2.3/3401=38, 1190/5.0=31...(7) HA PRO 97 - HG3 PRO 397 far 5 100 5 - 3.7-80.6 HA PRO 97 - HG3 PRO 398 far 0 98 0 - 6.8-84.1 HA PRO 97 - HG2 PRO 409 far 0 99 0 - 8.6-72.0 Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 5 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 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 97 OK 55 90 78 79 4.0-5.9 3398/2.3=26, 3399/2.3=24, 5.4=23, 3407/1.8=18...(9) HA VAL 104 + HG2 PRO 109 OK 43 76 75 76 2.0-7.3 3.0/3699=34, 2.3/3595=23, 4077/2.3=14, ~3597=14...(10) HA GLU 54 + HG3 PRO 97 OK 25 96 50 53 2.1-7.3 2184/245=16, 101/1.8=14, ~711=8, ~719=7...(10) HA3 GLY 110 - HG2 PRO 109 far 7 99 8 - 4.6-6.9 HD2 PRO 97 - HG3 PRO 397 far 5 100 5 - 1.6-79.7 HD3 PRO 98 - HG3 PRO 397 far 2 90 3 - 2.7-83.0 HA GLU 54 - HG3 PRO 397 far 0 96 0 - 5.5-80.1 HD2 PRO 97 - HG3 PRO 398 far 0 99 0 - 6.0-83.3 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 6.1-24.5 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.2-9.7 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 6.7-11.5 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.1-7.9 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 7.2-10.6 HA GLU 54 - HG3 PRO 98 far 0 93 0 - 7.6-14.5 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 7.8-13.1 HA VAL 104 - HG2 PRO 409 far 0 76 0 - 7.8-68.5 HA LYS 80 - HG2 PRO 109 far 0 58 0 - 8.0-30.6 HA GLU 54 - HG3 PRO 398 far 0 93 0 - 8.2-83.5 HD2 PRO 97 - HG2 PRO 109 far 0 99 0 - 8.4-14.7 HA VAL 104 - HG3 PRO 398 far 0 75 0 - 8.4-76.7 HD3 PRO 98 - HG3 PRO 398 far 0 87 0 - 8.6-86.5 QA GLY 128 - HG2 PRO 109 far 0 83 0 - 8.8-24.7 HD3 PRO 58 - HG3 PRO 397 far 0 100 0 - 8.9-75.5 HA GLU 81 - HG2 PRO 109 far 0 92 0 - 9.0-27.1 HA ARG 48 - HG3 PRO 398 far 0 89 0 - 9.6-71.8 HD3 PRO 58 - HG3 PRO 398 far 0 98 0 - 9.7-80.1 HD3 PRO 98 - HG2 PRO 409 far 0 89 0 - 9.9-74.4 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 32 assignments used, quality = 1.00: QG2 ILE 100 + HG3 PRO 97 OK 92 100 93 100 1.7-4.7 1616/2.3=28, 3385/1.8=27, 1614/2.3=26, ~3393=25...(37) QD2 LEU 118 + HG2 PRO 109 OK 84 95 90 98 1.6-5.2 3689/2.3=41, 3939/2.3=36, 3685/2.3=31, ~3940=28...(24) QD1 ILE 100 + HG3 PRO 97 OK 69 73 95 99 1.2-5.1 2726/1.8=36, 2728/2.3=31, ~3386=30, 2727/2.3=26...(29) QD1 LEU 118 + HG2 PRO 109 OK 56 61 95 97 1.7-4.8 3940/2.3=32, 3689/2.3=26, ~3939=24, 3681/1.8=22...(22) HB3 LEU 96 + HG3 PRO 97 OK 40 90 45 97 3.3-6.0 ~3408=25, 3.2/3410=22, ~1748=20, ~3344=20...(25) QG2 ILE 100 - HG3 PRO 397 far 5 100 5 - 3.9-48.4 HB3 LEU 96 - HG3 PRO 397 far 5 90 5 - 3.0-78.6 QD1 ILE 100 - HG3 PRO 397 far 4 73 5 - 3.1-49.9 QD1 ILE 100 - HG3 PRO 98 far 3 70 5 - 3.0-8.0 QD1 ILE 100 - HG3 PRO 398 far 0 70 0 - 5.1-52.2 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 5.3-10.7 QG1 VAL 77 - HG2 PRO 109 far 0 99 0 - 5.3-31.3 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 5.4-11.2 HB3 LEU 96 - HG3 PRO 398 far 0 87 0 - 5.4-82.0 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 5.5-8.7 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 6.0-17.9 QD2 LEU 118 - HG2 PRO 409 far 0 95 0 - 6.0-38.2 QG2 VAL 77 - HG2 PRO 109 far 0 85 0 - 6.4-28.9 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 6.6-12.5 QG1 VAL 88 - HG2 PRO 409 far 0 99 0 - 6.6-34.5 QD2 LEU 118 - HG3 PRO 397 far 0 97 0 - 6.7-42.7 QD1 LEU 118 - HG2 PRO 409 far 0 61 0 - 6.7-40.7 QG1 VAL 77 - HG2 PRO 409 far 0 99 0 - 6.8-29.2 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 7.2-11.9 QG2 ILE 100 - HG3 PRO 398 far 0 98 0 - 7.4-50.7 QG2 ILE 100 - HG2 PRO 409 far 0 99 0 - 7.4-43.1 QD2 LEU 118 - HG3 PRO 97 far 0 97 0 - 7.4-11.8 QG2 VAL 77 - HG2 PRO 409 far 0 85 0 - 7.6-28.4 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 7.8-8.9 QG1 VAL 88 - HG3 PRO 398 far 0 98 0 - 8.1-45.1 HB3 LEU 96 - HG2 PRO 409 far 0 89 0 - 8.8-69.8 QD1 LEU 118 - HG3 PRO 397 far 0 63 0 - 9.0-45.2 Violated in 1 structures by 0.01 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 3 out of 11 assignments used, quality = 1.00: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG2 PRO 97 OK 43 76 73 79 3.7-5.6 3398/2.3=24, 3399/2.3=22, 5.4=21, ~3401=12...(12) HA GLU 54 + HG2 PRO 97 OK 27 85 48 68 2.5-8.6 2184/243=19, 2183/3429=18, 101=14, ~711=7...(13) HD2 PRO 97 - HG2 PRO 397 far 7 99 8 - 2.0-79.2 HD3 PRO 98 - HG2 PRO 397 far 2 76 3 - 1.7-82.5 HA GLU 54 - HG2 PRO 397 far 0 85 0 - 4.9-80.4 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 6.9-11.5 HA2 GLY 94 - HG2 PRO 397 far 0 73 0 - 7.3-73.7 HD3 PRO 58 - HG2 PRO 397 far 0 100 0 - 8.5-76.0 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 8.5-12.9 HA2 GLY 94 - HG2 PRO 97 far 0 73 0 - 8.9-10.8 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 4 assignments used, quality = 0.87: HA LEU 96 + HG2 PRO 97 OK 87 100 100 87 4.2-4.8 3344=48, 931/3411=36, 3345/2.3=17, 3.0/3385=14...(12) HA LEU 96 - HG2 PRO 397 far 5 100 5 - 2.1-77.2 HD2 PRO 58 - HG2 PRO 97 far 2 68 3 - 5.1-10.4 HD2 PRO 58 - HG2 PRO 397 far 0 68 0 - 6.8-75.6 Violated in 20 structures by 0.69 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 97 - HG2 PRO 397 far 2 100 3 - 1.9-80.0 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.09 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 96 + HG3 PRO 97 OK 99 99 100 100 2.0-5.3 1751/2.3=96, 3327/2.3=93, 1748/1.8=92, ~3376=56...(22) QD2 LEU 96 - HG3 PRO 98 far 12 97 13 - 5.5-9.0 QD2 LEU 96 - HG2 PRO 109 poor 9 98 25 36 5.7-10.8 3592/3595=28, 167/159=7, 153/152=3 QD2 LEU 96 - HG3 PRO 397 far 7 99 8 - 2.5-47.4 QD2 LEU 96 - HG2 PRO 409 far 2 98 3 - 6.1-40.0 QD2 LEU 96 - HG3 PRO 398 far 2 97 3 - 4.9-50.3 Violated in 2 structures by 0.03 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 1.9-5.3 1751/2.3=93, 3327/2.3=89, 1748=84, 931/3408=80...(26) QD2 LEU 96 - HG2 PRO 397 far 7 99 8 - 1.3-46.9 Violated in 2 structures by 0.04 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 3 out of 15 assignments used, quality = 1.00: QG2 ILE 100 + HD2 PRO 97 OK 95 100 95 100 2.7-4.9 3465/1751=48, 3.2/3375=43, 1616=39, ~3378=38...(40) QD1 ILE 100 + HD2 PRO 97 OK 79 90 88 100 2.8-6.4 2731=56, 2728/1.8=54, 2.1/3375=52, 2726/2.3=48...(34) HB3 LEU 96 + HD2 PRO 97 OK 73 73 100 100 1.5-4.6 3.2/1751=49, 4.8=45, 1187/4.8=32, 3.2/3415=31...(28) QG2 ILE 100 - HD2 PRO 397 far 10 100 10 - 3.7-46.5 HB3 LEU 96 - HD2 PRO 397 far 6 73 8 - 1.6-78.5 QQG VAL 104 - HD2 PRO 97 far 6 73 8 - 4.9-8.5 QD1 ILE 100 - HD2 PRO 397 far 5 90 5 - 2.5-48.0 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 5.4-8.8 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 6.2-9.8 QQG VAL 104 - HD2 PRO 397 far 0 73 0 - 6.4-29.4 QD2 LEU 118 - HD2 PRO 397 far 0 85 0 - 6.8-40.8 QD1 LEU 122 - HD2 PRO 397 far 0 65 0 - 6.9-44.5 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 7.5-11.6 QG1 VAL 88 - HD2 PRO 97 far 0 97 0 - 8.8-12.2 QD2 LEU 122 - HD2 PRO 397 far 0 63 0 - 9.3-46.3 Violated in 1 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 1.3-3.6 1751=93, 3327/1.8=80, 1748/2.3=63, 931/3.8=62...(30) QD2 LEU 96 - HD2 PRO 397 far 7 99 8 - 2.6-47.4 Violated in 0 structures by 0.00 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.4-3.3 3327=100, 1751/1.8=86, 1748/2.3=63, 252/241=63...(29) QD2 LEU 96 - HD3 PRO 397 far 7 100 8 - 1.5-46.5 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 2 assignments used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 3.2-5.1 5.3=100 QD1 LEU 96 - HD2 PRO 397 far 7 96 8 - 2.7-46.4 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 4 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 2.6-3.3 4.0/3393=68, 233/3395=63, 3419/2.3=58, 4.9/2727=50...(20) H ILE 100 - HB2 PRO 397 far 2 98 3 - 4.4-82.0 H ARG 103 - HB2 PRO 97 far 0 93 0 - 6.7-8.2 H ARG 103 - HB2 PRO 397 far 0 93 0 - 9.3-78.8 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 - 9.8-18.5 Violated in 20 structures by 9.28 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 96 100 98 99 1.9-4.6 3416/2.3=59, 3419/1.8=49, 3435/5.6=33, 245/2.3=29...(16) H ILE 100 + HG3 PRO 98 OK 89 98 93 98 3.0-6.2 3435/1082=53, 224/5.0=46, 3442/2.3=38, 3416/5.4=33...(14) H ILE 100 - HG3 PRO 397 far 7 100 8 - 4.5-81.2 H ARG 103 - HG3 PRO 97 far 2 99 3 - 5.4-8.7 H ILE 100 - HG3 PRO 398 far 2 98 3 - 5.7-83.9 H ARG 103 - HG2 PRO 109 far 0 97 0 - 6.6-12.4 H ARG 103 - HG3 PRO 98 far 0 96 0 - 8.1-10.0 H ARG 103 - HG3 PRO 398 far 0 96 0 - 8.1-80.7 QE PHE 47 - HG3 PRO 398 far 0 98 0 - 8.3-51.3 H ARG 103 - HG3 PRO 397 far 0 99 0 - 8.6-78.0 H ILE 100 - HG2 PRO 109 far 0 99 0 - 9.5-14.4 Violated in 0 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 4 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 1.9-4.5 3416/2.3=80, 3492/3386=76, 4.9/2726=50, 3418/1.8=48...(19) H ARG 103 - HG2 PRO 97 poor 18 93 30 65 6.0-8.5 3488/2726=26, 284/3411=22, 234/6.5=19, 1674/3385=16...(6) H ILE 100 - HG2 PRO 397 far 10 98 10 - 4.6-81.3 H ARG 103 - HG2 PRO 397 far 0 93 0 - 8.0-78.1 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 2.4-4.2 2.2/241=98, 228=91, 3423/1.8=89, 240/3327=77...(20) QE TYR 52 - HD3 PRO 397 far 7 96 8 - 4.6-57.4 Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HD3 PRO 97 OK 92 92 100 100 1.9-3.7 241=91, 2.2/228=81, 3426/1.8=78, 243/2.3=70...(18) QD TYR 52 - HD3 PRO 397 far 7 92 8 - 5.4-57.9 Violated in 0 structures by 0.00 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 3 out of 9 assignments used, quality = 0.98: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.3-5.1 4.8=100 QD PHE 92 + HD3 PRO 97 OK 77 100 78 99 5.5-8.2 153/3327=63, 148/3376=60, 2.2/155=57, 140/228=52...(13) HZ PHE 92 + HD3 PRO 97 OK 53 78 73 93 4.5-9.2 2.2/155=57, 183/3414=51, 115/228=45, 182/3376=43 H LEU 96 - HD3 PRO 397 far 4 81 5 - 6.0-74.6 HZ PHE 92 - HD3 PRO 397 far 0 78 0 - 7.4-73.8 QD PHE 92 - HD3 PRO 397 far 0 100 0 - 8.5-54.8 HE22 GLN 107 - HD3 PRO 97 far 0 93 0 - 8.8-14.4 HE22 GLN 59 - HD3 PRO 97 far 0 100 0 - 9.1-14.1 HE22 GLN 107 - HD3 PRO 397 far 0 93 0 - 9.9-70.8 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 = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 2.2-4.0 228/1.8=79, 2.2/3426=75, ~241=70, 240/1751=60...(24) QE TYR 52 - HD2 PRO 397 far 4 87 5 - 3.1-57.1 Violated in 1 structures by 0.03 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 1.9-3.4 241/1.8=79, 2.2/3423=74, 3432/2.3=68, ~228=62...(24) QD TYR 52 - HD2 PRO 397 far 8 81 10 - 4.5-59.0 Violated in 1 structures by 0.03 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 2 out of 5 assignments used, quality = 1.00: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.5-5.0 4.8=100 QD PHE 92 + HD2 PRO 97 OK 78 98 80 100 5.1-8.1 ~155=67, 153/1751=63, 148/5.3=56, 140/3423=54...(15) H LEU 96 - HD2 PRO 397 far 5 99 5 - 4.7-75.9 HE22 GLN 59 - HD2 PRO 97 far 0 95 0 - 8.9-13.6 QD PHE 92 - HD2 PRO 397 far 0 98 0 - 8.9-55.9 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 10 assignments used, quality = 0.90: HE21 GLN 101 + HD2 PRO 97 OK 90 99 93 98 2.5-6.5 1202/3413=52, 1201/5.3=47, 1198/4.8=46, 476/6.4=37...(11) H ALA 95 - HD2 PRO 97 far 12 93 13 - 6.3-7.1 H GLY 57 - HD2 PRO 97 far 10 96 10 - 6.4-9.2 HE21 GLN 101 - HD2 PRO 397 far 2 99 3 - 6.5-80.3 H GLY 57 - HD2 PRO 397 far 0 96 0 - 6.8-77.6 H ALA 95 - HD2 PRO 397 far 0 93 0 - 7.0-73.6 HE21 GLN 59 - HD2 PRO 97 far 0 97 0 - 8.4-15.2 H LEU 122 - HD2 PRO 97 far 0 89 0 - 8.8-12.5 H LEU 122 - HD2 PRO 397 far 0 89 0 - 8.8-72.9 HE21 GLN 64 - HD2 PRO 97 far 0 73 0 - 9.5-13.9 Violated in 8 structures by 0.14 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + HG2 PRO 97 OK 99 99 100 100 2.8-5.7 228/2.3=88, 2.2/243=78, ~241=67, 240/3411=60...(21) QE TYR 52 - HG2 PRO 397 far 7 99 8 - 4.5-59.3 Violated in 2 structures by 0.04 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 7 assignments used, quality = 0.00: H LEU 96 + HG2 PRO 397 far 5 92 5 - 3.7-75.0 HZ PHE 92 + HG2 PRO 97 far 3 63 5 - 6.0-11.3 H LEU 96 + HG2 PRO 97 far 0 92 0 - 6.4-7.1 QD PHE 92 + HG2 PRO 97 far 0 100 0 - 7.1-10.3 HZ PHE 92 + HG2 PRO 397 far 0 63 0 - 7.1-76.0 QD PHE 92 + HG2 PRO 397 far 0 100 0 - 7.4-55.3 HE22 GLN 59 + HG2 PRO 97 far 0 99 0 - 8.8-15.4 Violated in 19 structures by 1.18 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.83: QD TYR 52 + HG3 PRO 97 OK 83 85 98 100 2.2-5.6 241/2.3=81, 3426/2.3=80, 243/1.8=67, ~228=61...(19) QD TYR 52 - HG3 PRO 397 far 6 85 8 - 3.9-58.9 QD TYR 52 - HG3 PRO 398 far 6 81 8 - 4.5-62.1 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 8.0-10.4 QD TYR 52 - HG2 PRO 109 far 0 83 0 - 8.6-15.1 Violated in 5 structures by 0.19 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.80: HA GLN 101 + HA PRO 98 OK 80 89 90 100 5.0-6.7 2.9/3438=74, 3.6/3437=55, 3.9/4094=44, 475/476=43...(14) HA GLN 101 - HA PRO 398 far 2 89 3 - 6.0-79.5 HD3 PRO 109 - HA PRO 98 far 0 81 0 - 8.9-15.7 HD3 PRO 109 - HA PRO 398 far 0 81 0 - 9.5-72.5 Violated in 20 structures by 1.22 A. Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 97 + HA PRO 98 OK 99 99 100 100 4.4-4.4 4.5=100 HA PRO 97 - HA PRO 398 far 2 99 3 - 4.1-82.9 Violated in 0 structures by 0.00 A. Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 4.81 A): 1 out of 5 assignments used, quality = 0.99: H ILE 100 + HA PRO 98 OK 99 99 100 100 3.8-4.9 224/3.6=76, 4.7/3438=57, 3453/5.2=50, 3442/2.3=45...(23) H ARG 103 - HA PRO 98 poor 19 95 20 - 5.5-7.5 H ILE 100 - HA PRO 398 far 5 99 5 - 3.1-81.3 H ARG 103 - HA PRO 398 far 2 95 3 - 6.2-78.0 QE PHE 47 - HA PRO 398 far 0 100 0 - 9.3-50.2 Violated in 1 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 1 out of 7 assignments used, quality = 0.94: HE21 GLN 101 + HA PRO 98 OK 94 99 95 100 3.0-6.0 476=99, 1.7/478=83, 481/3438=59, 3.4/4094=56...(15) HE21 GLN 101 - HA PRO 398 far 7 99 8 - 5.3-82.9 H ALA 95 - HA PRO 398 far 5 92 5 - 4.6-75.6 H ALA 95 - HA PRO 98 far 0 92 0 - 8.0-10.2 H LEU 122 - HA PRO 98 far 0 90 0 - 9.1-13.9 H GLY 57 - HA PRO 398 far 0 95 0 - 9.1-81.5 HE21 GLN 59 - HA PRO 398 far 0 97 0 - 9.7-75.3 Violated in 15 structures by 0.48 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 5 assignments used, quality = 0.91: H ALA 102 + HA PRO 98 OK 91 93 98 100 3.2-5.1 467/3438=69, 2.9/3448=65, 3.6/3433=62, 2033/5.3=44...(14) H ALA 102 - HA PRO 398 far 5 93 5 - 4.9-80.7 H LEU 62 - HA PRO 398 far 0 73 0 - 6.9-77.1 H GLY 106 - HA PRO 398 far 0 60 0 - 7.2-74.4 H GLY 106 - HA PRO 98 far 0 60 0 - 9.0-13.0 Violated in 4 structures by 0.05 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: H GLN 101 + HA PRO 98 OK 100 100 100 100 3.5-4.8 469=56, 2.9/3433=51, 467/3437=42, 453/3.6=42...(21) H GLN 101 - HA PRO 398 far 0 100 0 - 5.8-80.9 H ALA 116 - HA PRO 98 far 0 99 0 - 6.2-15.9 H GLN 59 - HA PRO 398 far 0 98 0 - 7.2-77.9 H GLY 127 - HA PRO 98 far 0 98 0 - 8.1-25.1 H LEU 89 - HA PRO 398 far 0 98 0 - 8.9-71.4 Violated in 13 structures by 0.14 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 2.8-3.6 3.6=100 H GLU 99 - HA PRO 398 far 2 78 3 - 4.7-83.3 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 2 assignments used, quality = 0.95: H GLU 99 + HB2 PRO 98 OK 95 95 100 100 2.8-4.4 3.9=100 H GLU 99 - HB2 PRO 398 far 2 95 3 - 5.3-84.0 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 4 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 2.3-4.4 3.9=100 H GLU 99 - HB3 PRO 398 far 0 95 0 - 6.5-85.6 H GLU 99 - HB VAL 104 far 0 65 0 - 8.3-11.6 H GLU 99 - HB VAL 404 far 0 65 0 - 10.0-76.5 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 4.88 A): 2 out of 8 assignments used, quality = 0.99: H ILE 100 + HB3 PRO 98 OK 98 99 100 100 4.4-6.1 3435/2.3=75, 224/3.9=72, 3453/5.5=49, 3418/2.3=39...(15) H ARG 103 + HB VAL 104 OK 59 65 90 100 4.7-6.5 486/4.0=80, 3572/3.0=61, 495/4.4=60, ~3578=57...(18) H ILE 100 - HB3 PRO 398 far 2 99 3 - 5.6-83.6 H ARG 103 - HB3 PRO 398 far 2 95 3 - 6.0-80.4 H ILE 100 - HB VAL 104 far 2 71 3 - 6.1-10.3 H ARG 103 - HB3 PRO 98 far 0 95 0 - 7.0-9.0 QE PHE 47 - HB3 PRO 398 far 0 100 0 - 7.4-51.3 H ARG 103 - HB VAL 404 far 0 65 0 - 8.8-73.3 Violated in 15 structures by 0.17 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 6 assignments used, quality = 0.00: H LEU 96 + HB2 PRO 398 far 4 73 5 - 3.8-80.0 QD PHE 92 + HB2 PRO 398 far 2 99 3 - 2.1-59.2 HZ PHE 92 + HB2 PRO 398 far 2 85 3 - 4.1-77.9 H LEU 96 + HB2 PRO 98 far 0 73 0 - 7.8-10.4 H PHE 50 + HB2 PRO 398 far 0 90 0 - 8.9-73.4 HE22 GLN 59 + HB2 PRO 398 far 0 100 0 - 9.5-76.0 Violated in 18 structures by 3.81 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.94: H GLU 99 + HD2 PRO 98 OK 94 95 100 100 2.7-4.1 1190/2.5=88, 5.6=88, 3445/1.8=78, 1191/3.8=37...(11) H GLU 99 - HD2 PRO 398 far 2 95 3 - 3.3-83.0 Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HD3 PRO 98 OK 95 95 100 100 2.7-3.9 5.6=95, 1190/2.5=90, 3444/1.8=85, 1191/3.8=37...(17) H GLU 99 - HD3 PRO 398 far 2 95 3 - 4.3-84.1 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 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.3-2.5 2.5=100 HA PRO 97 - HD2 PRO 398 far 0 100 0 - 5.2-84.8 Violated in 0 structures by 0.00 A. Peak 3447 from c13no.peaks (4.76, 3.83, 50.93 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HD3 PRO 98 OK 100 100 100 100 2.1-2.7 2.5=100 HA PRO 97 - HD3 PRO 398 far 0 100 0 - 5.0-83.8 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 3 assignments used, quality = 0.96: QB ALA 102 + HA PRO 98 OK 96 100 98 99 3.5-5.8 2.9/3437=68, 1793/3438=63, 4.8/3433=50, 5.9/4094=31...(10) QB ALA 102 - HA PRO 398 far 7 100 8 - 3.5-50.2 HB3 LEU 118 - HA PRO 98 far 0 73 0 - 6.6-14.3 Violated in 8 structures by 0.13 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 2 out of 9 assignments used, quality = 0.81: HB3 LEU 96 + HA PRO 98 OK 74 100 80 92 5.3-7.1 3335/3433=42, 3333/4095=33, 7.7=23, 1208/478=22...(16) QG2 ILE 100 + HA PRO 98 OK 26 76 35 100 5.2-7.0 4.3/3438=59, 4.0/3435=53, 5.9/3433=37, 6.5/3448=30...(26) QD1 LEU 93 - HA PRO 398 far 5 96 5 - 4.5-47.0 HB3 LEU 96 - HA PRO 398 far 2 100 3 - 4.6-80.8 QD1 LEU 93 - HA PRO 98 far 2 96 3 - 6.1-11.1 QG2 ILE 100 - HA PRO 398 far 2 76 3 - 5.0-48.5 QG1 VAL 88 - HA PRO 398 far 0 90 0 - 7.5-43.9 QD1 LEU 118 - HA PRO 98 far 0 98 0 - 7.6-13.7 QD2 LEU 118 - HA PRO 98 far 0 99 0 - 8.2-13.6 Violated in 20 structures by 0.71 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 6 assignments used, quality = 0.95: H ILE 100 + QG GLU 99 OK 95 95 100 100 1.8-3.4 4.3=90, 3453/2.1=76, 3.6/1411=67, 224/4.1=52...(22) H ARG 103 - QG GLU 99 poor 16 87 30 63 4.4-6.9 1674/1613=22, 238/6.1=14, 2031/1411=12, 454/7.0=10...(8) H ILE 100 - QG GLU 399 far 0 95 0 - 5.8-60.8 H ARG 103 - QG GLU 399 far 0 87 0 - 7.3-60.6 H GLU 67 - HG3 GLU 60 far 0 81 0 - 7.5-10.3 QE PHE 47 - HG3 GLU 60 far 0 89 0 - 9.0-12.2 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 2 assignments used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.7-3.9 4.1=100 H GLU 99 - QG GLU 399 far 2 99 3 - 4.4-61.5 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-3.0 3.4=100 H GLU 99 - QB GLU 399 far 2 100 3 - 4.6-63.6 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 1.8-3.6 4.0=86, 224/3.4=55, 3450/2.1=49, 239/2.5=33...(22) H ARG 103 - QB GLU 99 far 0 99 0 - 5.4-7.2 H ILE 100 - QB GLU 399 far 0 100 0 - 5.4-63.0 H GLU 67 - HB2 GLU 113 far 0 38 0 - 8.3-27.6 H ARG 103 - QB GLU 399 far 0 99 0 - 8.4-62.5 QE PHE 47 - QB GLU 399 far 0 100 0 - 9.0-32.3 QE PHE 47 - HB2 GLU 113 far 0 58 0 - 9.2-18.3 H GLU 67 - HB2 GLU 413 far 0 38 0 - 9.4-56.8 Violated in 0 structures by 0.00 A. Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 14 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 poor 14 95 48 31 3.1-6.2 ~3391=7, 1191/4.1=7, 6.4/1411=6, 3474/3475=5...(7) HG3 GLN 101 - QG GLU 399 far 2 100 3 - 2.2-58.6 HB2 GLN 101 - QG GLU 399 far 0 98 0 - 4.5-57.2 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 4.9-8.2 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 5.5-8.8 QB GLU 99 - QG GLU 399 far 0 100 0 - 5.8-46.4 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 5.9-9.5 HB3 PRO 97 - QG GLU 399 far 0 95 0 - 5.9-60.0 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 6.7-18.9 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 6.7-13.5 QG PRO 126 - QG GLU 99 far 0 83 0 - 6.7-15.3 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 8.1-57.9 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 1 out of 11 assignments used, quality = 0.57: HB2 ARG 103 + HA ILE 100 OK 57 60 98 98 1.8-5.1 3.0/3548=54, 3.0/3549=49, 4.3/737=43, 3.3/3551=28...(20) HB VAL 104 - HA ILE 100 far 7 100 8 - 4.3-9.1 HB3 GLN 101 - HA ILE 400 far 5 90 5 - 3.5-74.7 QB ARG 123 - HA ILE 100 far 0 99 0 - 5.6-13.1 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.7-6.6 HB3 PRO 98 - HA ILE 400 far 0 78 0 - 5.7-80.7 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.0-8.6 HB2 ARG 103 - HA ILE 400 far 0 60 0 - 7.2-76.3 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 7.8-18.7 HB2 PRO 109 - HA ILE 100 far 0 73 0 - 7.9-14.4 QB ARG 123 - HA ILE 400 far 0 99 0 - 9.1-62.0 Violated in 8 structures by 0.32 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 4 out of 12 assignments used, quality = 0.98: QB GLU 99 + HB ILE 100 OK 74 100 75 100 4.2-5.5 2.1/3457=52, 3453/4.0=47, ~1613=42, ~2230=35...(20) HB3 PRO 97 + HB ILE 100 OK 67 99 68 100 2.7-6.9 1.8/3393=60, 3.0/3378=53, ~3386=31, ~3395=31...(31) HB2 GLN 101 + HB ILE 100 OK 61 90 70 97 3.7-6.4 4.1/3494=45, 3.0/3460=34, 3506/3463=31, 3517/2.1=24...(22) HG3 GLN 101 + HB ILE 100 OK 53 96 58 97 3.5-8.0 4105/3494=43, 3.9/3460=30, 4092/3463=27, 4093/2.1=20...(26) QB GLU 54 - HB ILE 100 poor 19 76 25 - 4.1-10.0 HG3 GLN 101 - HB ILE 400 far 5 96 5 - 4.1-77.4 HB3 PRO 97 - HB ILE 400 far 2 99 3 - 5.1-80.1 HB2 GLN 101 - HB ILE 400 far 2 90 3 - 4.0-76.2 QB GLU 99 - HB ILE 400 far 0 100 0 - 5.7-61.4 QB GLU 54 - HB ILE 400 far 0 76 0 - 7.2-61.4 QG PRO 126 - HB ILE 100 far 0 65 0 - 8.9-18.0 HB2 GLU 125 - HB ILE 100 far 0 87 0 - 9.2-17.2 Violated in 7 structures by 0.19 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 3.7-4.9 1613/2.1=79, 3477/2.9=74, 3475/2.9=67, 4.3/235=53...(21) QG GLU 99 - HB ILE 400 far 2 73 3 - 5.6-59.3 QB GLN 107 - HB ILE 100 far 0 92 0 - 7.3-12.8 QG GLU 125 - HB ILE 100 far 0 97 0 - 8.7-17.1 QB GLN 107 - HB ILE 400 far 0 92 0 - 10.0-51.0 Violated in 9 structures by 0.06 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 97 + HB ILE 100 OK 99 99 100 100 2.1-6.0 3.0/3378=87, 3393=86, 2727/3.2=80, 3395/2.9=80...(32) HB2 PRO 97 - HB ILE 400 far 7 99 8 - 4.6-81.2 Violated in 5 structures by 0.08 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 2 out of 5 assignments used, quality = 0.98: HD3 PRO 97 + HB ILE 100 OK 97 100 98 100 1.5-5.7 3378=100, 3.0/3393=58, 2728/3.2=55, 3327/3464=48...(31) QD ARG 103 + HB ILE 100 OK 26 96 28 97 3.4-7.9 1614/2.1=35, ~3548=34, 3551/3.0=32, ~3549=31...(22) HD3 PRO 97 - HB ILE 400 far 10 100 10 - 3.0-78.2 QD ARG 103 - HB ILE 400 far 2 96 3 - 5.6-53.3 QD ARG 124 - HB ILE 100 far 0 97 0 - 9.3-16.3 Violated in 2 structures by 0.02 A. Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 3.8-5.1 2.9/3494=93, 3331/3463=76, 6.1=68, ~1677=65...(28) HA GLN 101 - HB ILE 400 far 5 100 5 - 3.8-77.0 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 5 assignments used, quality = 0.95: QD ARG 103 + HA ILE 100 OK 88 97 90 100 2.2-6.5 2.5/3548=73, 3.3/3455=71, 2.5/3549=68, 729/737=44...(23) HD3 PRO 97 + HA ILE 100 OK 61 87 70 100 4.5-7.7 3378/3.0=61, 2728/2732=45, ~3393=36, 1614/3.2=34...(22) HD3 PRO 97 - HA ILE 400 far 4 87 5 - 5.8-76.2 QD ARG 103 - HA ILE 400 far 2 97 3 - 5.1-55.2 HD2 ARG 108 - HA ILE 100 far 2 89 3 - 5.5-16.3 Violated in 5 structures by 0.19 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + HA ILE 400 far 0 65 0 - 8.2-42.9 QD1 LEU 62 + HA ILE 100 far 0 65 0 - 8.3-14.5 Violated in 20 structures by 4.75 A. Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + HB ILE 100 OK 97 100 98 100 1.9-5.4 1609/2.1=98, 2.1/3464=71, ~3465=64, 3468/2.9=61...(33) QD1 LEU 96 - HB ILE 400 far 10 100 10 - 2.2-47.0 Violated in 5 structures by 0.21 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + HB ILE 100 OK 95 100 95 100 1.4-7.1 3465/2.1=97, 3472/3.2=80, 2.1/3463=77, ~1609=71...(30) QD2 LEU 96 - HB ILE 400 far 10 100 10 - 1.2-45.9 Violated in 1 structures by 0.13 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QG2 ILE 100 OK 95 100 95 100 1.6-7.1 2.1/1609=72, 1743=47, 3472/3.0=47, 3464/2.1=34...(35) QD2 LEU 96 - QG2 ILE 400 far 10 100 10 - 1.6-20.0 Violated in 4 structures by 0.29 A. Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100 HG13 ILE 100 - HG12 ILE 400 far 2 99 3 - 3.7-78.0 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 2 out of 9 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 99 100 100 99 2.2-3.2 3.2=71, 1617/3482=28, 4.0/3492=23, 2720/1.8=23...(25) QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 HB3 LEU 96 - HG12 ILE 100 poor 19 87 25 87 2.5-6.2 3.2/3468=21, 3.2/3469=18, 4.8/3375=16, ~3472=15...(21) HB3 LEU 96 - HG12 ILE 400 far 4 87 5 - 1.9-74.4 QG2 ILE 100 - HG12 ILE 400 far 2 100 3 - 1.9-47.1 QD1 ILE 100 - HG12 ILE 400 far 2 78 3 - 4.2-49.7 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 5.7-10.6 QG1 VAL 88 - HG12 ILE 100 far 0 100 0 - 9.2-15.7 QD2 LEU 118 - HG12 ILE 400 far 0 95 0 - 9.8-43.7 Violated in 0 structures by 0.00 A. Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + HG12 ILE 100 OK 95 100 95 100 3.2-5.5 1609/3.2=89, 3951/3953=73, 3463/2.9=68, 2.1/3469=67...(32) QD1 LEU 96 - HG12 ILE 400 far 10 100 10 - 3.8-45.0 Violated in 13 structures by 0.64 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + HG12 ILE 100 OK 95 100 95 100 1.5-7.3 3472/2.1=99, 3465/3.2=91, 2.1/3468=84, 3949/3953=80...(31) QD2 LEU 96 - HG12 ILE 400 far 10 100 10 - 1.8-46.2 Violated in 3 structures by 0.23 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + HG13 ILE 100 OK 97 100 98 100 2.5-5.9 1609/3.2=97, 3468/1.8=92, 3463/2.9=81, ~3472=79...(27) QD1 LEU 96 - HG13 ILE 400 far 10 100 10 - 3.8-45.9 Violated in 3 structures by 0.22 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + HG13 ILE 100 OK 95 100 95 100 1.7-8.0 3472/2.1=100, 3465/3.2=96, 3469/1.8=89, 3464/2.9=82...(26) QD2 LEU 96 - HG13 ILE 400 far 10 100 10 - 3.0-45.4 Violated in 1 structures by 0.15 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QD1 ILE 100 OK 92 100 93 100 1.7-7.8 3465/3.0=55, 240/3485=36, 252/3486=35, 3464/3.2=33...(33) QD2 LEU 96 - QD1 ILE 400 far 7 100 8 - 2.8-21.6 Violated in 15 structures by 0.75 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 HG12 ILE 100 - HG13 ILE 400 far 2 100 3 - 3.7-78.0 HB3 LEU 122 - HG13 ILE 100 far 2 96 3 - 3.6-10.9 HB3 LEU 122 - HG13 ILE 400 far 0 96 0 - 7.7-75.5 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 2 out of 12 assignments used, quality = 0.78: QB GLU 99 + HG13 ILE 100 OK 53 97 55 100 2.5-6.4 2.1/3475=56, 2725/2.1=56, 3453/233=51, ~2230=50...(18) HB3 PRO 97 + HG13 ILE 100 OK 52 81 65 100 2.9-6.3 1.8/3395=52, ~3386=43, ~2727=40, ~3393=36...(30) HB2 GLN 101 - HG13 ILE 100 far 12 100 13 - 4.5-8.1 HG3 GLN 101 - HG13 ILE 100 far 10 100 10 - 3.9-9.1 HB3 PRO 58 - HG13 ILE 100 lone 8 85 48 19 3.8-11.9 1747/3471=9, 2725/2.1=7, 3323/3470=4 HG3 GLN 101 - HG13 ILE 400 far 5 100 5 - 3.1-76.1 HB2 GLN 101 - HG13 ILE 400 far 5 100 5 - 3.9-74.8 QB GLU 99 - HG13 ILE 400 far 2 97 3 - 5.0-62.5 HB3 PRO 97 - HG13 ILE 400 far 0 81 0 - 5.9-78.7 HB3 PRO 58 - HG13 ILE 400 far 0 85 0 - 7.5-74.5 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 8.1-17.7 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 8.7-18.3 Violated in 19 structures by 0.67 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 3.1-4.7 3477/1.8=87, 1613/3.2=69, 4.3/233=60, 3457/2.9=60...(18) QG GLU 99 - HG13 ILE 400 far 4 89 5 - 5.5-60.3 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 8.0-14.1 HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 8.2-20.4 QB GLN 107 - HG13 ILE 400 far 0 78 0 - 8.6-52.0 QG GLU 125 - HG13 ILE 100 far 0 89 0 - 9.1-15.5 Violated in 10 structures by 0.03 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 3 out of 12 assignments used, quality = 0.84: QB GLU 99 + HG12 ILE 100 OK 60 89 68 99 3.2-6.2 2.1/2230=67, 2725/2.1=53, 4.0/3492=41, ~3475=35...(19) HB3 PRO 97 + HG12 ILE 100 OK 49 63 78 100 3.1-6.5 2.3/3386=56, 3.0/3375=44, ~2727=34, ~3395=34...(29) HB2 GLN 101 + HG12 ILE 100 OK 21 99 23 94 3.0-8.0 3535/3493=36, 3506/3468=28, 3517/3.2=18, 3532/3492=18...(20) HG3 GLN 101 - HG12 ILE 100 far 12 97 13 - 3.0-8.6 HB3 PRO 58 - HG12 ILE 100 far 7 96 8 - 3.9-11.6 HG3 GLN 101 - HG12 ILE 400 far 5 97 5 - 3.8-76.4 HB2 GLN 101 - HG12 ILE 400 far 2 99 3 - 4.3-74.8 HB3 PRO 97 - HG12 ILE 400 far 0 63 0 - 5.2-77.7 QB GLU 99 - HG12 ILE 400 far 0 89 0 - 5.6-62.7 HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 6.2-75.1 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 8.7-17.7 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 8.8-18.9 Violated in 10 structures by 0.29 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.89: QG GLU 99 + HG12 ILE 100 OK 89 89 100 100 2.1-4.2 3475/1.8=65, 1613/3.2=58, 3457/2.9=50, 2230=49...(19) QG GLU 99 - HG12 ILE 400 far 2 89 3 - 5.5-61.2 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 8.4-14.6 HB2 PRO 126 - HG12 ILE 100 far 0 98 0 - 8.4-21.0 QG GLU 125 - HG12 ILE 100 far 0 89 0 - 9.1-16.2 QB GLN 107 - HG12 ILE 400 far 0 78 0 - 9.5-53.0 Violated in 1 structures by 0.00 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 2 out of 5 assignments used, quality = 0.98: HD3 PRO 97 + HG13 ILE 100 OK 97 100 98 100 1.8-5.7 3378/2.9=79, 2728/2.1=72, 3.0/3395=69, ~3375=69...(29) QD ARG 103 + HG13 ILE 100 OK 30 96 35 90 4.4-8.6 1614/3.2=35, 3551/424=33, 2728/2.1=26, 3325/3470=17...(14) HD3 PRO 97 - HG13 ILE 400 far 10 100 10 - 3.2-76.9 QD ARG 103 - HG13 ILE 400 far 2 96 3 - 4.7-54.4 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 8.0-16.7 Violated in 1 structures by 0.04 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 7 assignments used, quality = 0.00: HD3 PRO 58 + HG13 ILE 100 far 5 63 8 - 4.8-13.4 HA VAL 104 + HG13 ILE 100 far 0 97 0 - 6.7-10.7 HD3 PRO 58 + HG13 ILE 400 far 0 63 0 - 7.2-75.9 HA VAL 104 + HG13 ILE 400 far 0 97 0 - 7.4-73.9 HA2 GLY 94 + HG13 ILE 400 far 0 100 0 - 8.6-72.3 HA LEU 62 + HG13 ILE 100 far 0 99 0 - 9.0-18.5 HA2 GLY 94 + HG13 ILE 100 far 0 100 0 - 9.6-12.2 Violated in 20 structures by 1.99 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 3 out of 14 assignments used, quality = 0.98: HD2 PRO 97 + HG12 ILE 100 OK 96 98 98 100 2.8-5.7 3375=98, 2.3/3386=83, 2731/2.1=56, ~2728=52...(34) HD3 PRO 98 + HG12 ILE 100 OK 39 68 60 95 3.3-7.7 5.4/3386=42, 5.5/3375=39, 3.8/3476=26, 5.5/3377=23...(12) HA GLU 54 + HG12 ILE 100 OK 27 78 58 61 2.8-11.2 2183/234=32, 2731/2.1=21, 3407/3386=11, ~3876=8...(6) HD2 PRO 97 - HG12 ILE 400 far 10 98 10 - 2.2-75.6 HD3 PRO 58 - HG12 ILE 100 far 2 99 3 - 6.0-12.6 HA GLU 54 - HG12 ILE 400 far 2 78 3 - 5.9-78.7 HD3 PRO 98 - HG12 ILE 400 far 2 68 3 - 4.8-78.9 HD3 PRO 58 - HG12 ILE 400 far 0 99 0 - 6.3-77.2 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 7.0-11.0 HA2 GLY 94 - HG12 ILE 400 far 0 81 0 - 8.3-73.2 HA VAL 104 - HG12 ILE 400 far 0 96 0 - 8.5-75.0 HA2 GLY 94 - HG12 ILE 100 far 0 81 0 - 8.6-12.4 HA LEU 62 - HG12 ILE 100 far 0 63 0 - 9.5-18.3 HA3 GLY 110 - HG12 ILE 100 far 0 97 0 - 9.5-17.9 Violated in 3 structures by 0.05 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.92: HA ILE 100 + HG12 ILE 100 OK 92 93 100 99 2.2-3.8 3.9=99 HA ILE 100 - HG12 ILE 400 far 2 93 3 - 4.6-79.0 Violated in 0 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 2 out of 14 assignments used, quality = 0.96: HD2 PRO 97 + HB ILE 100 OK 93 98 95 100 1.7-5.9 1.8/3378=87, 3375/2.9=68, 3.0/3393=64, 1751/3464=57...(30) HD3 PRO 98 + HB ILE 100 OK 39 68 60 95 3.9-8.1 3.8/3393=54, 5.5/3378=41, 245/4.0=22, 7.8/3457=20...(12) HA GLU 54 - HB ILE 100 poor 12 78 43 37 4.3-11.1 2731/3.2=17, 3481/2.9=11, ~1612=7, ~3876=6 HD2 PRO 97 - HB ILE 400 far 10 98 10 - 3.7-78.0 HA VAL 104 - HB ILE 100 far 5 96 5 - 5.4-10.1 HD3 PRO 98 - HB ILE 400 far 2 68 3 - 5.5-81.3 HD3 PRO 58 - HB ILE 100 far 0 99 0 - 6.2-12.0 HA GLU 54 - HB ILE 400 far 0 78 0 - 7.4-79.2 HA2 GLY 94 - HB ILE 400 far 0 81 0 - 7.4-71.8 HA2 GLY 94 - HB ILE 100 far 0 81 0 - 8.3-12.5 HD3 PRO 58 - HB ILE 400 far 0 99 0 - 9.0-75.8 HA VAL 104 - HB ILE 400 far 0 96 0 - 9.1-72.8 HA LEU 62 - HB ILE 100 far 0 63 0 - 9.4-16.8 HA3 GLY 110 - HB ILE 100 far 0 97 0 - 9.9-17.0 Violated in 4 structures by 0.21 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 2 out of 12 assignments used, quality = 0.52: HA ARG 123 + QD1 ILE 100 OK 40 89 53 85 2.7-11.5 4.2/2729=60, 2.5/4039=20, 4021=18, 3.9/631=17...(10) HA LEU 122 + QD1 ILE 100 OK 20 100 30 68 3.7-11.9 6.9/2729=28, ~1675=12, 3.6/1302=12, 5.4/4039=10...(12) HA ARG 108 - QD1 ILE 100 far 2 99 3 - 6.0-13.0 HA GLN 107 - QD1 ILE 100 far 0 87 0 - 7.0-12.6 HB THR 56 - QD1 ILE 100 far 0 85 0 - 7.1-15.8 HA2 GLY 110 - QD1 ILE 100 far 0 60 0 - 7.3-14.7 HA LEU 122 - QD1 ILE 400 far 0 100 0 - 7.7-48.0 HA ARG 123 - QD1 ILE 400 far 0 89 0 - 8.2-51.3 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 8.4-16.2 HB THR 56 - QD1 ILE 400 far 0 85 0 - 9.1-48.0 HB2 SER 111 - QD1 ILE 100 far 0 100 0 - 9.2-15.3 HA ALA 61 - QD1 ILE 400 far 0 99 0 - 9.9-43.6 Violated in 13 structures by 1.25 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.85: QE TYR 52 + QD1 ILE 100 OK 85 100 85 100 2.1-8.1 234/2.1=65, 2.2/3486=63, 240/3472=58, 237=45...(16) QE TYR 52 - QD1 ILE 400 far 5 100 5 - 2.1-31.9 Violated in 6 structures by 0.53 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.73: QD TYR 52 + QD1 ILE 100 OK 73 98 75 100 3.3-8.1 2.2/3485=78, 252/3472=68, 241/2728=48, ~234=47...(13) QD TYR 52 - QD1 ILE 400 far 5 98 5 - 3.9-30.8 Violated in 17 structures by 1.06 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 2 out of 8 assignments used, quality = 0.41: H LEU 96 + QD1 ILE 100 OK 24 95 25 100 4.7-9.5 1189/3472=75, 4.8/2728=47, 4.8/2731=38, 462/6.1=35...(15) QD PHE 92 + QD1 ILE 100 OK 23 100 25 94 4.5-12.0 153/3472=65, 140/3485=57, 1673/3.0=36, 3422/2728=16...(7) HE22 GLN 107 - QD1 ILE 100 far 14 78 18 - 5.2-11.1 HE22 GLN 59 - QD1 ILE 100 far 5 99 5 - 5.0-14.3 H LEU 96 - QD1 ILE 400 far 5 95 5 - 3.9-44.6 QD PHE 92 - QD1 ILE 400 far 0 100 0 - 7.2-28.3 HE22 GLN 107 - QD1 ILE 400 far 0 78 0 - 8.5-45.4 HE22 GLN 59 - QD1 ILE 400 far 0 99 0 - 8.9-46.9 Violated in 16 structures by 1.76 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 1.4-4.0 233/2.1=80, 3492/2.1=72, 3.0/2732=67, 235/3.2=54...(34) H ARG 103 + QD1 ILE 100 OK 77 98 85 92 2.9-5.9 238/2732=31, 1674/3.0=25, 454/3489=23, 3495/3.2=17...(19) H ILE 100 - QD1 ILE 400 far 5 100 5 - 3.4-50.6 H ARG 103 - QD1 ILE 400 far 5 98 5 - 4.6-49.7 QE PHE 47 - QD1 ILE 100 far 0 100 0 - 9.3-16.8 Violated in 0 structures by 0.00 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 1.5-4.5 3.6/2732=71, 3491/2.1=64, 5.3=60, 3494/3.2=59...(26) H GLN 59 - QD1 ILE 100 far 5 100 5 - 5.3-13.8 H GLN 101 - QD1 ILE 400 far 5 99 5 - 1.6-48.6 H ALA 116 - QD1 ILE 100 far 0 89 0 - 6.2-10.1 H GLN 59 - QD1 ILE 400 far 0 100 0 - 7.1-46.8 H GLY 127 - QD1 ILE 100 far 0 100 0 - 7.9-17.3 H LEU 89 - QD1 ILE 100 far 0 85 0 - 9.2-17.5 Violated in 6 structures by 0.03 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 1.8-4.2 233=95, 3492/1.8=78, 3.0/424=61, 235/2.9=55...(28) H ARG 103 - HG13 ILE 400 far 4 89 5 - 3.8-78.0 H ARG 103 - HG13 ILE 100 far 4 89 5 - 4.3-7.0 H ILE 100 - HG13 ILE 400 far 2 96 3 - 3.8-79.7 Violated in 10 structures by 0.05 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 1 out of 5 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 3.2-5.0 3489/2.1=81, 3494/2.9=80, 5.2=80, 3.6/424=76...(20) H GLN 101 - HG13 ILE 400 far 5 100 5 - 1.9-77.4 H GLN 59 - HG13 ILE 100 far 0 99 0 - 6.6-15.2 H ALA 116 - HG13 ILE 100 far 0 97 0 - 8.0-12.9 H GLN 59 - HG13 ILE 400 far 0 99 0 - 8.9-74.4 Violated in 7 structures by 0.03 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 2.0-3.9 233/1.8=77, 237=60, 3.0/3482=54, 235/2.9=52...(30) H ARG 103 - HG12 ILE 100 poor 18 89 20 - 4.8-7.3 H ILE 100 - HG12 ILE 400 far 5 96 5 - 4.1-78.7 H ARG 103 - HG12 ILE 400 far 2 89 3 - 5.0-78.7 Violated in 3 structures by 0.03 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.6-4.9 3494/2.9=72, 1677/3.2=69, 3.6/3482=64, 1137=62...(22) H GLN 101 - HG12 ILE 400 far 5 93 5 - 2.8-76.6 H GLN 59 - HG12 ILE 100 far 0 81 0 - 7.5-14.6 H ALA 116 - HG12 ILE 100 far 0 100 0 - 7.6-12.7 H GLN 59 - HG12 ILE 400 far 0 81 0 - 7.8-74.6 Violated in 6 structures by 0.11 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.1-4.2 1136=69, 1677/2.1=67, 474/3.0=62, 3493/2.9=47...(25) H GLN 101 - HB ILE 400 far 5 99 5 - 4.1-78.7 H GLN 59 - HB ILE 100 far 0 93 0 - 7.6-13.7 H ALA 116 - HB ILE 100 far 0 100 0 - 7.7-11.4 Violated in 3 structures by 0.04 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-3.7 4.0=78, 233/2.9=59, 3492/2.9=53, 1674/2.1=35...(32) H ARG 103 + HB ILE 100 OK 41 98 48 88 4.3-5.7 238/3.0=31, 1674/2.1=27, 231/3494=25, 3488/3.2=21...(16) H ILE 100 - HB ILE 400 far 2 100 3 - 4.9-80.1 H ARG 103 - HB ILE 400 far 0 98 0 - 6.1-76.8 Violated in 0 structures by 0.00 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.6-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 97 98 100 99 2.7-4.2 238=47, 4.0/3455=41, 486/737=36, 3562/3549=34...(21) H ARG 103 - HA ILE 400 far 0 98 0 - 5.3-78.4 H ILE 100 - HA ILE 400 far 0 100 0 - 6.3-79.0 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 4 assignments used, quality = 0.81: H ALA 102 + HA ILE 100 OK 81 81 100 100 3.2-4.6 4.5/474=69, 230/3.0=45, 6.3/3455=43, 6.9=41...(24) H ALA 102 - HA ILE 400 far 4 81 5 - 5.2-78.0 H GLY 106 - HA ILE 100 far 0 99 0 - 6.9-10.8 H GLY 106 - HA ILE 400 far 0 99 0 - 8.3-75.3 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 6 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.5-3.6 3.6=100 H GLN 101 - HA ILE 400 far 5 99 5 - 3.8-76.7 H GLN 59 - HA ILE 100 far 0 93 0 - 8.1-15.8 H ALA 116 - HA ILE 100 far 0 100 0 - 8.5-13.5 H GLN 59 - HA ILE 400 far 0 93 0 - 9.2-75.0 H GLY 127 - HA ILE 100 far 0 93 0 - 9.2-19.1 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 1 assignment used, quality = 0.00: H GLY 110 + QA GLY 128 far 0 100 0 - 7.4-27.2 Violated in 20 structures by 14.12 A. Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + HA GLN 101 OK 97 100 98 100 1.7-4.9 3331=100, 3.2/3509=53, 1140/2.9=47, 3506/3.0=43...(38) QD1 LEU 96 - HA GLN 401 far 10 100 10 - 3.2-45.6 Violated in 2 structures by 0.09 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 3 out of 11 assignments used, quality = 0.96: QQG VAL 104 + HA GLN 101 OK 86 95 93 98 1.4-4.1 3591/3331=44, 2.9/3526=40, 3596/434=34, 3597=33...(25) QG2 ILE 100 + HA GLN 101 OK 66 92 73 99 2.7-5.2 1609/3331=44, 1677/2.9=40, 3465/1752=25, 2.1/3460=24...(33) QD1 ILE 100 + HA GLN 101 OK 24 100 25 97 1.7-5.8 3489/2.9=35, 3472/1752=26, 2732/5.3=23, 3.2/3460=23...(26) QD1 LEU 122 - HA GLN 101 far 16 90 18 - 1.7-7.5 QG2 ILE 100 - HA GLN 401 far 5 92 5 - 2.1-45.7 QD2 LEU 122 - HA GLN 101 far 4 89 5 - 3.7-9.5 QD1 ILE 100 - HA GLN 401 far 2 100 3 - 2.3-47.3 QD1 LEU 122 - HA GLN 401 far 2 90 3 - 3.9-44.8 QQG VAL 104 - HA GLN 401 far 0 95 0 - 5.1-28.6 QD2 LEU 122 - HA GLN 401 far 0 89 0 - 5.6-47.0 QG1 VAL 88 - HA GLN 101 far 0 78 0 - 7.5-14.5 Violated in 1 structures by 0.01 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + HA GLN 101 OK 94 97 98 100 2.0-6.2 2.1/3331=99, 1752=96, 3.2/3509=86, 1141/2.9=71...(35) QD2 LEU 96 - HA GLN 401 far 10 97 10 - 3.4-45.0 Violated in 1 structures by 0.05 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.93: QD1 LEU 96 + HG2 GLN 101 OK 91 93 98 100 1.6-5.2 3324=66, 4092/1.8=64, 3331/434=51, 3591/3596=51...(41) QD1 LEU 96 + QG GLN 105 OK 26 61 48 90 4.1-7.8 1220/1215=40, 3591/5.4=32, 3318/3269=20, 3590/6.3=18...(14) QD1 LEU 96 - HG2 GLN 401 far 9 93 10 - 1.9-46.4 QD1 LEU 96 - QG GLN 405 far 2 61 3 - 4.9-29.1 Violated in 4 structures by 0.11 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 4 out of 26 assignments used, quality = 0.93: QQG VAL 104 + QG GLN 105 OK 55 62 93 96 1.9-4.9 3600/2.1=50, 1219/1215=41, 3601/3.3=37, 5.4=23...(17) QQG VAL 104 + HG2 GLN 101 OK 54 94 63 92 2.1-6.0 3596=52, 3591/3324=28, 3512/2.9=21, 3501/434=20...(16) QG2 ILE 100 + HG2 GLN 101 OK 51 92 60 93 3.4-6.8 1677/4109=30, 1609/3324=28, 3465/3505=17, 5.9/434=17...(22) QD1 ILE 100 + HG2 GLN 101 OK 26 100 30 88 3.0-7.8 3489/4109=25, 3472/3505=18, 2.1/4096=15, 6.1/434=15...(24) QQG VAL 104 - HG2 GLN 401 far 7 94 8 - 2.7-29.4 QD1 ILE 100 - HG2 GLN 401 far 5 100 5 - 1.6-48.0 QG2 ILE 100 - HG2 GLN 401 far 5 92 5 - 1.9-46.5 QD1 LEU 122 - HG2 GLN 101 far 5 90 5 - 3.8-10.1 QD1 LEU 122 - QG GLN 105 far 3 58 5 - 4.5-9.5 QD2 LEU 122 - HG2 GLN 101 far 2 89 3 - 4.3-10.0 QQG VAL 104 - QG GLN 405 far 2 62 3 - 3.8-14.0 QG2 ILE 100 - QG GLN 405 far 1 60 3 - 4.5-29.2 QG2 ILE 100 - QG GLN 105 far 1 60 3 - 4.7-8.6 QD1 ILE 100 - QG GLN 405 far 0 70 0 - 5.0-31.4 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 5.1-9.4 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 5.2-10.9 QD2 LEU 122 - QG GLN 405 far 0 57 0 - 5.8-32.3 QD1 LEU 122 - QG GLN 405 far 0 58 0 - 6.4-30.4 QD1 LEU 122 - HG2 GLN 401 far 0 90 0 - 7.0-45.5 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 7.5-16.0 QG2 VAL 77 - QG GLN 105 far 0 71 0 - 8.3-26.5 QG1 VAL 88 - QG GLN 405 far 0 48 0 - 8.6-23.8 QD2 LEU 122 - HG2 GLN 401 far 0 89 0 - 8.7-47.8 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 9.0-14.4 QD2 LEU 86 - QG GLN 105 far 0 70 0 - 9.2-18.6 QG1 VAL 77 - QG GLN 405 far 0 55 0 - 9.7-16.4 Violated in 6 structures by 0.09 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 96 + HG2 GLN 101 OK 97 100 98 100 1.7-5.3 3.2/3337=78, 2.1/3324=77, ~4092=73, 3592/3596=73...(40) QD2 LEU 96 - QG GLN 105 poor 18 70 33 79 5.1-9.7 3592/5.4=56, 2.1/3503=22, 1752/656=17, ~1230=12...(6) QD2 LEU 96 - HG2 GLN 401 far 7 100 8 - 2.2-46.1 QD2 LEU 96 - QG GLN 405 far 3 70 5 - 5.1-28.7 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 3 assignments used, quality = 0.95: QD1 LEU 96 + HB2 GLN 101 OK 95 100 95 100 1.4-6.4 3331/3.0=80, 3513/1.8=76, 4092/2.9=62, 3324/437=59...(38) QD1 LEU 96 - HB2 GLN 401 far 7 100 8 - 2.2-44.9 QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 7.1-15.2 Violated in 4 structures by 0.12 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.86: QD2 LEU 96 + HB2 GLN 101 OK 86 90 95 100 2.8-6.2 2.1/3506=94, 4064/1.8=83, ~3513=73, ~4065=72...(39) QD2 LEU 96 - HB2 GLN 401 far 7 90 8 - 3.8-46.0 QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 9.1-15.4 Violated in 12 structures by 0.24 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 2 out of 13 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 25 92 33 83 3.5-6.1 1.9/3501=31, 728/3526=30, 3589/3331=30, 3598=20...(10) HB2 LEU 93 - HA GLN 101 far 12 83 15 - 2.9-10.8 HG LEU 122 - HA GLN 101 far 5 90 5 - 3.9-11.1 HB2 LEU 93 - HA GLN 401 far 2 83 3 - 3.7-71.0 HG LEU 118 - HA GLN 101 far 0 90 0 - 5.3-10.0 HB3 GLN 101 - HA GLN 401 far 0 100 0 - 5.3-75.7 HG LEU 122 - HA GLN 401 far 0 90 0 - 5.3-75.3 QB ARG 123 - HA GLN 101 far 0 76 0 - 5.4-13.7 HG LEU 118 - HA GLN 401 far 0 90 0 - 6.0-69.4 HB VAL 104 - HA GLN 401 far 0 92 0 - 7.9-71.6 QB ARG 123 - HA GLN 401 far 0 76 0 - 8.4-59.1 HB3 GLU 125 - HA GLN 101 far 0 92 0 - 9.2-17.3 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 6 assignments used, quality = 0.94: HB2 LEU 96 + HA GLN 101 OK 94 99 95 100 3.0-6.7 3.2/3331=61, 3339=54, 1.8/3335=43, 3337/434=42...(32) HB2 LEU 96 - HA GLN 401 far 2 99 3 - 2.7-74.1 QG ARG 108 - HA GLN 101 far 2 97 3 - 5.2-12.5 QB ALA 117 - HA GLN 101 far 2 90 3 - 3.0-12.3 QG ARG 108 - HA GLN 401 far 0 97 0 - 8.6-50.3 QB ALA 117 - HA GLN 401 far 0 90 0 - 8.7-39.8 Violated in 11 structures by 0.45 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 12 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.2-3.0 2.9=100 QG GLN 105 - HB3 GLN 101 poor 20 60 60 55 2.1-7.9 ~1229=13, 4097/5.8=13, 656/3.0=9, 1588/6.0=8...(11) HG2 GLN 101 - HB3 GLN 401 far 2 100 3 - 3.4-76.9 QG GLN 105 - HB3 GLN 401 far 2 60 3 - 3.8-55.7 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 4.8-7.3 HB2 PRO 58 - HB3 GLN 401 far 0 78 0 - 6.2-73.8 HB2 PRO 98 - HB3 GLN 401 far 0 63 0 - 7.0-82.7 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 8.1-14.2 HG2 GLU 114 - HB3 GLN 101 far 0 85 0 - 8.3-17.9 HB2 PRO 58 - HB3 GLU 125 far 0 50 0 - 8.9-19.8 HG2 GLN 101 - HB3 GLU 125 far 0 72 0 - 9.3-19.2 QG GLN 105 - HB3 GLU 425 far 0 36 0 - 10.0-58.3 Violated in 5 structures by 0.01 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 3.58 A): 2 out of 27 assignments used, quality = 0.81: HB3 LEU 96 + HB3 GLN 101 OK 57 76 75 100 2.0-6.8 3.2/3513=36, 3599/2.9=34, ~3509=30, ~3337=27...(30) QQG VAL 104 + HB3 GLN 101 OK 55 71 83 94 3.1-6.2 3596/2.9=35, 3501/3.0=26, 3591/3513=26, ~3526=20...(19) QD1 ILE 100 - HB3 GLN 101 poor 20 89 23 - 3.4-7.4 QG2 ILE 100 - HB3 GLN 101 far 17 100 18 - 4.7-6.6 QD2 LEU 122 - HB3 GLU 125 far 6 36 18 - 4.0-8.0 QG2 ILE 100 - HB3 GLN 401 far 5 100 5 - 2.9-45.8 QD1 ILE 100 - HB3 GLN 401 far 4 89 5 - 3.2-47.0 QQG VAL 104 - HB3 GLN 401 far 4 71 5 - 4.3-28.4 QD1 LEU 122 - HB3 GLN 101 far 3 63 5 - 2.3-9.4 HB3 LEU 96 - HB3 GLN 401 far 2 76 3 - 4.5-77.2 QD2 LEU 122 - HB3 GLN 101 far 2 60 3 - 2.8-9.6 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 5.7-13.2 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 5.7-11.6 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 5.7-9.6 QD1 LEU 122 - HB3 GLN 401 far 0 63 0 - 5.7-45.2 QD2 LEU 118 - HB3 GLN 401 far 0 87 0 - 5.9-39.8 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 5.9-15.4 QD2 LEU 118 - HB3 GLU 425 far 0 57 0 - 6.5-45.6 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 6.5-13.9 QD2 LEU 122 - HB3 GLU 425 far 0 36 0 - 6.7-51.7 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 6.8-13.6 QD1 LEU 122 - HB3 GLU 425 far 0 38 0 - 7.0-49.3 QQG VAL 104 - HB3 GLU 425 far 0 44 0 - 7.8-29.2 QD2 LEU 122 - HB3 GLN 401 far 0 60 0 - 7.8-47.4 QG1 VAL 88 - HB3 GLN 101 far 0 97 0 - 8.2-15.5 HB3 LEU 96 - HB3 GLU 125 far 0 48 0 - 8.4-19.2 QG1 VAL 88 - HB3 GLN 401 far 0 97 0 - 9.1-41.8 Violated in 9 structures by 0.26 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 96 + HB3 GLN 101 OK 97 99 98 100 2.4-6.0 3331/3.0=81, 4062/1.8=81, 4092/2.9=69, 3324/2.9=60...(35) QD1 LEU 96 - HB3 GLN 401 far 7 99 8 - 2.8-45.4 QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 6.7-14.6 Violated in 1 structures by 0.07 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.81: QD2 LEU 96 + HB3 GLN 101 OK 81 85 95 100 3.5-6.3 2.1/3513=93, 4060/1.8=84, ~3506=74, ~4062=74...(35) QD2 LEU 96 - HB3 GLN 401 far 6 85 8 - 4.5-46.5 QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 8.8-14.9 Violated in 15 structures by 0.26 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.3-3.0 3.0=100 HA GLN 101 - HB3 GLN 401 far 2 99 3 - 5.3-75.7 HA GLN 101 - HB3 GLU 125 far 0 71 0 - 9.2-17.3 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 27 assignments used, quality = 0.97: QG2 ILE 100 + HB2 GLN 101 OK 79 100 80 99 3.8-6.0 1677/3535=46, 1609/3506=44, ~3460=23, 3599/2.9=22...(24) HB3 LEU 96 + HB2 GLN 101 OK 61 76 80 100 1.6-6.6 3.2/3506=42, 3512/1.8=40, 3599/2.9=38, ~3509=34...(35) QQG VAL 104 + HB2 GLN 101 OK 53 71 78 97 2.6-6.1 3512/1.8=39, 3596/2.9=39, 3591/3506=30, 3501/3.0=28...(18) QD1 ILE 100 + HB2 GLN 101 OK 21 89 25 95 3.1-7.0 3489/4.1=32, 2725=20, ~3460=17, 3472/3507=17...(26) QQG VAL 104 - HB2 GLN 401 far 5 71 8 - 4.9-28.0 QG2 ILE 100 - HB2 GLN 401 far 5 100 5 - 4.1-44.9 QD1 LEU 122 - HB2 GLN 101 far 5 63 8 - 2.8-9.3 QD2 LEU 122 - HB2 GLN 101 far 5 60 8 - 4.4-10.6 QD2 LEU 122 - HB2 GLU 125 far 4 44 10 - 4.7-8.5 QD1 ILE 100 - HB2 GLN 401 far 2 89 3 - 2.7-46.5 QD2 LEU 118 - HB2 GLN 101 far 2 87 3 - 4.6-11.7 QD2 LEU 118 - HB2 GLN 401 far 2 87 3 - 5.0-39.3 HB3 LEU 96 - HB2 GLN 401 far 2 76 3 - 3.7-76.6 QD1 LEU 122 - HB2 GLN 401 far 0 63 0 - 5.3-44.2 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 5.5-16.2 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 6.1-14.3 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 6.2-10.3 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 6.7-14.1 QD2 LEU 118 - HB2 GLU 425 far 0 67 0 - 7.3-44.8 QD2 LEU 122 - HB2 GLN 401 far 0 60 0 - 7.4-46.5 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 7.5-13.6 QD2 LEU 122 - HB2 GLU 425 far 0 44 0 - 7.7-50.9 QG1 VAL 88 - HB2 GLN 101 far 0 97 0 - 8.0-16.0 QD1 LEU 122 - HB2 GLU 425 far 0 46 0 - 8.0-48.5 HB3 LEU 96 - HB2 GLU 125 far 0 57 0 - 8.3-19.1 QQG VAL 104 - HB2 GLU 425 far 0 53 0 - 8.5-28.5 QG1 VAL 88 - HB2 GLN 401 far 0 97 0 - 9.9-41.8 Violated in 6 structures by 0.07 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.76: HA PRO 97 + HG2 GLN 101 OK 76 100 83 92 3.7-6.9 4.5/4095=35, 5.9/1183=31, 6.0/3337=31, 6.0/3333=29...(9) HA PRO 97 - QG GLN 405 far 4 71 5 - 2.3-57.9 HA PRO 97 - HG2 GLN 401 far 2 100 3 - 5.4-79.2 HA PRO 97 - QG GLN 105 far 0 71 0 - 8.1-13.1 Violated in 9 structures by 0.60 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 2 out of 6 assignments used, quality = 0.93: H LEU 96 + HA GLN 101 OK 87 97 90 100 4.9-8.5 462=96, 1188/3331=82, 3.8/3509=81, 1183/434=70...(16) QD PHE 92 + HA GLN 101 OK 46 99 48 98 5.3-9.6 148/3331=83, 153/1752=58, 3363/3509=32, 1673/5.9=25...(7) HE22 GLN 107 - HA GLN 101 far 6 73 8 - 5.9-9.5 QD PHE 92 - HA GLN 401 far 5 99 5 - 6.2-53.2 H LEU 96 - HA GLN 401 far 2 97 3 - 3.2-72.9 HE22 GLN 59 - HA GLN 401 far 0 97 0 - 9.8-72.0 Violated in 13 structures by 0.44 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 2 out of 5 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.3-4.5 486/3526=57, 242/4.8=56, 244=51, 231/2.9=41...(22) H ILE 100 + HA GLN 101 OK 99 99 100 100 4.7-5.4 231/2.9=48, 244=46, 4.0/3460=40, 230/3.6=36...(21) H ARG 103 - HA GLN 401 far 2 100 3 - 5.2-74.6 H ILE 100 - HA GLN 401 far 2 99 3 - 4.0-77.9 QE PHE 47 - HA GLN 101 far 0 95 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 6 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 1.6-4.8 475=100, 1197/3.0=88, 1194/434=87, 3.4/4089=83...(27) HE21 GLN 101 - HA GLN 401 far 5 100 5 - 6.4-78.9 H ALA 95 - HA GLN 101 far 5 97 5 - 5.7-10.2 H LEU 122 - HA GLN 101 far 4 81 5 - 3.9-11.2 H ALA 95 - HA GLN 401 far 2 97 3 - 3.6-70.6 H LEU 122 - HA GLN 401 far 2 81 3 - 4.6-73.8 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 7 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.5-2.8 2.9=100 H GLN 101 - HA GLN 401 far 2 99 3 - 5.1-77.5 H ALA 116 - HA GLN 101 far 0 100 0 - 6.9-11.1 H LEU 89 - HA GLN 101 far 0 100 0 - 8.5-16.7 H GLY 127 - HA GLN 101 far 0 93 0 - 8.7-22.9 H GLN 59 - HA GLN 101 far 0 93 0 - 9.6-14.5 H ALA 116 - HA GLN 401 far 0 100 0 - 10.0-70.0 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 4 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.4-3.6 3.6=100 H ALA 102 - HA GLN 401 far 2 100 3 - 5.3-77.2 H GLY 106 - HA GLN 101 far 2 96 3 - 5.8-8.4 H GLY 106 - HA GLN 401 far 0 96 0 - 9.7-70.9 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.87: H VAL 104 + HA GLN 101 OK 87 90 98 99 2.8-4.3 738=59, 725/3331=43, 2.9/3501=38, 494/516=33...(16) H GLY 121 - HA GLN 101 far 7 90 8 - 4.1-12.3 H GLY 121 - HA GLN 401 far 0 90 0 - 5.9-72.3 H ARG 124 - HA GLN 101 far 0 83 0 - 6.4-14.1 H VAL 104 - HA GLN 401 far 0 90 0 - 7.2-72.9 H ARG 124 - HA GLN 401 far 0 83 0 - 9.4-77.0 Violated in 5 structures by 0.20 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.59 A): 2 out of 6 assignments used, quality = 1.00: H ILE 100 + HB3 GLN 101 OK 99 100 100 99 4.4-6.0 4.7/3531=55, 3532/1.8=44, 244/3.0=36, 458/3530=32...(18) H ARG 103 + HB3 GLN 101 OK 98 99 100 99 4.3-5.4 4.6/3530=50, 3532/1.8=46, 242/5.8=43, 244/3.0=41...(15) H ILE 100 - HB3 GLN 401 far 5 100 5 - 4.1-77.6 H ARG 103 - HB3 GLN 401 far 0 99 0 - 6.1-74.2 H ILE 100 - HB3 GLU 125 far 0 72 0 - 9.2-19.1 H ARG 103 - HB3 GLU 125 far 0 70 0 - 9.4-19.5 Violated in 11 structures by 0.17 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 5 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 1.9-4.0 3533/1.8=79, 1214=75, 457/3531=58, 4104/2.9=53...(21) H ALA 102 - HB3 GLN 401 far 5 100 5 - 5.0-76.9 H GLY 106 - HB3 GLN 101 far 0 83 0 - 6.3-9.6 H GLY 106 - HB3 GLU 425 far 0 53 0 - 8.2-78.3 H GLY 106 - HB3 GLN 401 far 0 83 0 - 8.3-70.6 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 9 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.5-3.7 4.1=78, 3535/1.8=76, 4109/2.9=54, 4105/2.9=50...(25) H GLY 127 - HB3 GLU 125 poor 10 51 20 - 3.7-7.9 H GLN 101 - HB3 GLN 401 far 2 93 3 - 4.8-77.2 H ALA 116 - HB3 GLN 101 far 0 100 0 - 6.5-13.4 H GLY 127 - HB3 GLN 101 far 0 81 0 - 6.7-24.6 H GLN 59 - HB3 GLU 125 far 0 51 0 - 8.6-23.0 H LEU 89 - HB3 GLN 101 far 0 100 0 - 9.2-16.3 H GLN 59 - HB3 GLN 401 far 0 81 0 - 9.2-75.6 H LEU 89 - HB3 GLN 401 far 0 100 0 - 9.4-68.8 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 6 assignments used, quality = 0.98: H ARG 103 + HB2 GLN 101 OK 88 99 93 97 4.5-5.6 4.6/3533=41, 244/3.0=34, 242/5.8=32, 231/3535=32...(15) H ILE 100 + HB2 GLN 101 OK 86 100 88 98 4.0-5.8 4.7/3535=45, 3529/1.8=32, 244/3.0=30, 243/2.9=27...(18) H ILE 100 - HB2 GLN 401 far 5 100 5 - 5.5-77.0 H ARG 103 - HB2 GLN 401 far 0 99 0 - 7.5-73.7 H ARG 103 - HB2 GLU 125 far 0 82 0 - 9.3-19.2 QE PHE 47 - HB2 GLN 401 far 0 100 0 - 9.9-48.0 Violated in 16 structures by 0.22 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.95: H ALA 102 + HB2 GLN 101 OK 95 96 100 100 2.2-4.2 3530/1.8=70, 4.6=66, 467/4.1=52, 5.1/437=43...(20) H ALA 102 - HB2 GLN 401 far 0 96 0 - 6.1-76.4 H GLY 106 - HB2 GLN 101 far 0 65 0 - 6.9-9.5 H GLY 106 - HB2 GLU 425 far 0 49 0 - 7.5-77.4 H GLY 106 - HB2 GLN 401 far 0 65 0 - 8.3-70.1 H GLY 106 - HB2 GLU 125 far 0 49 0 - 9.9-19.0 Violated in 2 structures by 0.02 A. Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A): 0 out of 12 assignments used, quality = 0.00: H VAL 104 + HB2 GLN 101 far 6 81 8 - 4.8-6.4 H GLY 128 + HB2 GLU 125 far 4 83 5 - 5.4-9.7 H GLY 121 + HB2 GLU 125 far 3 62 5 - 5.2-13.5 H GLY 121 + HB2 GLN 101 far 0 81 0 - 5.9-13.9 H GLY 121 + HB2 GLN 401 far 0 81 0 - 6.9-71.6 H ALA 115 + HB2 GLN 101 far 0 100 0 - 7.1-14.9 H VAL 104 + HB2 GLN 401 far 0 81 0 - 7.5-72.1 H GLY 128 + HB2 GLN 101 far 0 100 0 - 8.6-23.3 H GLN 91 + HB2 GLN 401 far 0 65 0 - 8.6-68.7 H GLN 91 + HB2 GLN 101 far 0 65 0 - 9.0-15.4 H GLN 91 + HB2 GLU 125 far 0 49 0 - 9.1-27.6 H VAL 104 + HB2 GLU 125 far 0 62 0 - 9.4-16.7 Violated in 20 structures by 1.49 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 8 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.1-3.5 4.1=67, 1135/1.8=66, 4109/2.9=40, 4105/2.9=36...(25) H GLY 127 - HB2 GLU 125 poor 12 44 28 - 2.3-7.9 H GLN 101 - HB2 GLN 401 far 0 78 0 - 6.0-76.6 H ALA 116 - HB2 GLN 101 far 0 95 0 - 6.2-13.9 H GLY 127 - HB2 GLN 101 far 0 60 0 - 7.5-24.1 H GLN 59 - HB2 GLU 125 far 0 44 0 - 7.5-24.6 H GLN 59 - HB2 GLN 401 far 0 60 0 - 8.8-74.3 H ALA 116 - HB2 GLN 401 far 0 95 0 - 9.4-69.7 Violated in 1 structures by 0.00 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 out of 10 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.7-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 5.2-9.6 QE PHE 47 - HA LEU 86 far 0 63 0 - 5.4-7.8 QE PHE 47 - HA LEU 386 far 0 63 0 - 6.0-44.5 H ILE 100 - HA ARG 103 far 0 100 0 - 6.4-8.2 HZ2 TRP 72 - HA LEU 386 far 0 67 0 - 7.0-59.2 H ARG 103 - HA ARG 403 far 0 100 0 - 7.8-75.6 H ILE 100 - HA ARG 403 far 0 100 0 - 9.4-76.3 H TRP 72 - HA LEU 386 far 0 62 0 - 9.5-58.0 H TRP 72 - HA LEU 86 far 0 62 0 - 9.8-12.6 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 12 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.5-3.6 3.6=100 H GLY 121 - HA ARG 103 far 0 99 0 - 5.8-11.8 H ARG 124 - HA ARG 403 far 0 63 0 - 6.8-81.5 H LEU 73 - HA LEU 386 far 0 54 0 - 7.3-59.4 H VAL 104 - HA ARG 403 far 0 99 0 - 7.7-73.6 H GLU 41 - HA LEU 386 far 0 63 0 - 8.2-53.4 H ALA 115 - HA ARG 103 far 0 65 0 - 8.3-14.3 H ALA 115 - HA LEU 86 far 0 38 0 - 8.6-20.2 H LEU 73 - HA LEU 86 far 0 54 0 - 8.9-11.5 H ARG 124 - HA ARG 103 far 0 63 0 - 9.1-16.5 H GLY 121 - HA ARG 403 far 0 99 0 - 9.1-76.9 H ARG 70 - HA LEU 86 far 0 62 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 3539 from c13no.peaks (1.74, 1.74, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 103 + HG3 ARG 103 OK 100 100 - 100 HG3 ARG 123 + HG3 ARG 123 OK 95 95 - 100 Peak 3540 from c13no.peaks (1.92, 1.92, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 103 + HB3 ARG 103 OK 100 100 - 100 QB ARG 46 + QB ARG 46 OK 59 59 - 100 HB2 ARG 124 + HB2 ARG 124 OK 33 33 - 100 Peak 3541 from c13no.peaks (4.18, 1.92, 31.19 ppm; 3.63 A): 1 out of 18 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.3-2.9 3.0=100 HA LEU 118 - HB3 ARG 103 poor 12 97 23 55 4.1-10.0 5.3/3944=22, 3.0/540=11, 3.0/534=8, ~537=6...(11) HA2 GLY 39 - QB ARG 346 far 1 30 3 - 4.3-48.3 HA PRO 98 - HB3 ARG 403 far 0 81 0 - 5.3-76.6 HA3 GLY 57 - HB2 ARG 424 far 0 25 0 - 6.6-73.4 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 6.9-10.3 HA2 GLY 39 - QB ARG 46 far 0 30 0 - 7.4-11.6 HA ARG 103 - HB2 ARG 424 far 0 46 0 - 7.4-83.0 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 7.6-11.7 HA LEU 118 - HB2 ARG 424 far 0 42 0 - 7.9-80.0 HA GLU 67 - QB ARG 46 far 0 29 0 - 8.2-11.6 HA LEU 86 - HB2 ARG 124 far 0 43 0 - 8.2-30.5 HA LEU 118 - HB3 ARG 403 far 0 97 0 - 8.3-72.2 HA3 GLY 57 - HB3 ARG 103 far 0 68 0 - 8.4-17.7 HA ARG 103 - HB3 ARG 403 far 0 100 0 - 8.6-76.8 HA LEU 86 - QB ARG 346 far 0 59 0 - 8.7-44.1 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 8.9-17.1 HA3 GLY 57 - HB2 ARG 124 far 0 25 0 - 9.1-22.4 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 14 assignments used, quality = 0.99: QQG VAL 104 + HB2 ARG 103 OK 84 90 95 98 2.5-4.8 1219/1217=46, 2.9/3569=42, 3578/3.0=38, 4.8=33...(22) QG2 ILE 100 + HB2 ARG 103 OK 69 96 83 87 1.8-5.7 3.2/3455=23, 1676/3569=22, 1614/3.3=17, 625/3.0=15...(24) QD1 LEU 122 + HB2 ARG 103 OK 65 85 88 87 1.8-9.3 4007/3.3=30, ~4008=22, 4015/1.8=17, 3994/3568=13...(23) QD1 ILE 100 + HB2 ARG 103 OK 44 99 68 66 2.3-6.2 2732/3455=21, 3488/3568=15, 2728/3.3=12, 3556/1.8=9...(14) QD2 LEU 122 + HB2 ARG 103 OK 28 83 40 84 3.0-10.6 4008/3.3=36, ~4007=19, 4011/1.8=14, 4012/3.0=12...(20) QD2 LEU 118 - HB2 ARG 103 far 8 65 13 - 4.2-9.6 QG2 ILE 100 - HB2 ARG 403 far 2 96 3 - 3.8-44.8 QQG VAL 104 - HB2 ARG 403 far 2 90 3 - 4.0-26.2 QD1 LEU 122 - HB2 ARG 403 far 2 85 3 - 4.1-46.9 QD2 LEU 122 - HB2 ARG 403 far 2 83 3 - 3.1-49.1 QD1 ILE 100 - HB2 ARG 403 far 0 99 0 - 6.7-47.4 QD2 LEU 118 - HB2 ARG 403 far 0 65 0 - 7.0-42.4 QG1 VAL 88 - HB2 ARG 403 far 0 85 0 - 9.2-36.3 QG1 VAL 88 - HB2 ARG 103 far 0 85 0 - 9.6-17.4 Violated in 1 structures by 0.01 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A): 1 out of 14 assignments used, quality = 1.00: HA ARG 103 + HG3 ARG 103 OK 100 100 100 100 2.1-3.7 3.8=77, 445/2.5=50, 3.0/3562=47, 3545/1.8=42...(17) HA LEU 118 - HG3 ARG 103 lone 6 97 30 20 3.8-10.9 3541/3.0=5, 3552/2.5=5, ~540=5, ~534=3 HA LEU 118 - HG3 ARG 423 far 2 94 3 - 4.0-75.7 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 6.2-15.6 HA3 GLY 57 - HG3 ARG 123 far 0 64 0 - 6.3-16.8 HA PRO 98 - HG3 ARG 403 far 0 81 0 - 6.7-75.6 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 6.9-10.0 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 6.9-11.0 HA3 GLY 57 - HG3 ARG 423 far 0 64 0 - 7.1-76.4 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 7.5-15.9 HA ARG 103 - HG3 ARG 403 far 0 100 0 - 7.5-76.3 HA3 GLY 57 - HG3 ARG 103 far 0 68 0 - 7.6-20.1 HA LEU 86 - HG3 ARG 123 far 0 96 0 - 8.8-26.2 HA ARG 103 - HG3 ARG 423 far 0 98 0 - 9.3-80.9 Violated in 10 structures by 0.06 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 2 out of 20 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 2.4-3.9 3.8=79, 3544/1.8=69, 3.0/448=64, 445/2.5=51...(17) HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.2-4.1 3.6=87, 827/2.1=78, 2.9/342=44, ~3077=27...(15) HA LEU 118 - HG2 ARG 103 poor 6 97 30 22 3.5-9.4 3541/3.0=5, 3552/2.5=5, ~540=5, 3544/1.8=4...(6) HA3 GLY 57 - HG2 ARG 123 far 2 62 3 - 4.8-18.2 HA LEU 118 - HG2 ARG 423 far 0 92 0 - 5.5-76.1 HA3 GLY 57 - HG2 ARG 423 far 0 62 0 - 6.2-74.9 HA ARG 103 - HG2 ARG 403 far 0 100 0 - 6.4-76.0 HA PRO 98 - HG2 ARG 403 far 0 81 0 - 6.4-74.9 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 6.5-14.4 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 6.6-10.1 HA GLU 76 - HG LEU 86 far 0 60 0 - 6.7-15.9 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 6.8-11.5 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 7.5-14.0 HA2 GLY 39 - HG LEU 86 far 0 32 0 - 8.2-17.8 HA3 GLY 57 - HG2 ARG 103 far 0 68 0 - 8.2-19.7 HA GLU 76 - HG LEU 386 far 0 60 0 - 8.6-59.0 HA ARG 103 - HG2 ARG 423 far 0 97 0 - 8.7-81.2 HA LEU 86 - HG LEU 386 far 0 62 0 - 8.9-63.1 HA LEU 86 - HG2 ARG 123 far 0 94 0 - 9.0-25.9 HA LEU 118 - HG2 ARG 403 far 0 97 0 - 9.2-73.7 Violated in 1 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.16 A): 4 out of 19 assignments used, quality = 0.84: QD1 LEU 122 + QD ARG 103 OK 52 65 90 88 1.8-7.2 2.1/4008=53, 4007=30, 3543/3.3=9, 3554/2.5=8...(22) QD2 LEU 122 + QD ARG 103 OK 34 63 65 84 1.9-8.8 4008=42, 2.1/4007=41, 4012/2.5=10, 3554/2.5=7...(18) QQG VAL 104 + QD ARG 103 OK 30 73 48 85 1.5-5.4 2.9/729=28, 4.9/445=22, 5.6/3560=16, 6.1=14...(19) QG2 ILE 100 + QD ARG 103 OK 29 100 33 89 2.7-7.3 1614=23, 3.2/3551=19, 625/2.5=17, 1676/729=16...(25) QD1 ILE 100 - QD ARG 103 poor 16 90 25 71 1.8-7.2 2728=19, 3.0/1614=16, 2732/3551=14, 3488/3560=11...(17) QD2 LEU 118 - QD ARG 103 poor 5 85 28 22 3.0-8.0 3938/7.2=7, 3917/729=6, 3915/530=4, 3.8/3552=3...(6) QD2 LEU 122 - QD ARG 403 far 3 63 5 - 3.8-32.6 QG2 ILE 100 - QD ARG 403 far 2 100 3 - 2.9-27.5 QQG VAL 104 - QD ARG 403 far 2 73 3 - 2.1-11.1 QD1 LEU 122 - QD ARG 403 far 0 65 0 - 4.8-30.3 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 5.1-10.3 QD1 ILE 100 - QD ARG 403 far 0 90 0 - 5.4-29.9 HB3 LEU 96 - QD ARG 403 far 0 73 0 - 6.2-51.1 QD2 LEU 118 - QD ARG 403 far 0 85 0 - 7.3-26.3 QG1 VAL 88 - QD ARG 46 far 0 92 0 - 8.6-12.8 QG1 VAL 88 - QD ARG 103 far 0 97 0 - 9.0-15.7 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 9.5-12.8 QG1 VAL 88 - QD ARG 403 far 0 97 0 - 9.8-20.0 QD2 LEU 86 - QD ARG 346 far 0 96 0 - 9.8-21.0 Violated in 3 structures by 0.02 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 23 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 HD2 ARG 108 - HG2 ARG 103 far 4 83 5 - 4.4-14.4 QD ARG 103 - HG2 ARG 403 far 2 99 3 - 4.6-55.7 QD ARG 124 - HG2 ARG 403 far 1 57 3 - 3.3-60.9 HA LEU 73 - HG LEU 386 far 1 53 3 - 3.7-58.5 HA LEU 73 - HG LEU 86 far 1 53 3 - 3.8-9.6 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 5.2-8.7 HD3 PRO 97 - HG2 ARG 403 far 0 92 0 - 5.3-72.3 HD2 ARG 108 - HG LEU 86 far 0 47 0 - 5.3-27.3 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 5.6-11.6 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 5.6-11.8 QD ARG 103 - HG2 ARG 423 far 0 94 0 - 5.6-59.3 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 5.8-12.5 HD2 ARG 108 - HG2 ARG 123 far 0 76 0 - 6.6-20.9 HD2 ARG 108 - HG2 ARG 403 far 0 83 0 - 6.9-68.6 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 7.8-13.9 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 7.9-12.6 HD2 ARG 70 - HG LEU 86 far 0 42 0 - 8.7-13.9 QD ARG 124 - HG LEU 86 far 0 31 0 - 9.3-30.4 HD2 ARG 70 - HG LEU 386 far 0 42 0 - 9.4-57.3 HD2 ARG 108 - HG2 ARG 423 far 0 76 0 - 9.6-73.0 HD3 PRO 97 - HG2 ARG 423 far 0 86 0 - 9.7-75.8 QD ARG 124 - HG2 ARG 423 far 0 52 0 - 10.0-60.6 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 3.83 A): 1 out of 25 assignments used, quality = 0.76: HA ILE 100 + HG2 ARG 103 OK 76 97 80 98 1.8-7.1 3549/1.8=56, 3455/3.0=54, 421=33, 3551/2.5=31...(22) QA GLY 121 - HG2 ARG 103 far 13 73 18 - 5.0-11.4 QA GLY 121 - HG2 ARG 123 far 12 67 18 - 3.3-7.2 HA ILE 100 - HG2 ARG 123 poor 8 92 25 36 4.1-12.9 4.2/631=10, 4005/7.3=9, 3549/1.8=7, 424/629=5...(8) HA ILE 100 - HG2 ARG 403 far 2 97 3 - 5.0-75.4 HA GLN 105 - HG2 ARG 403 far 2 65 3 - 2.6-71.3 HD2 PRO 75 - HG LEU 386 far 2 65 3 - 4.3-60.8 HD2 PRO 75 - HG LEU 86 far 2 65 3 - 5.2-13.5 HA GLN 105 - HG2 ARG 123 far 1 60 3 - 2.9-17.0 HB3 SER 79 - HG LEU 86 far 0 65 0 - 5.5-14.7 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 7.0-9.4 QA GLY 121 - HG2 ARG 403 far 0 73 0 - 7.2-57.9 QA GLY 121 - HG2 ARG 423 far 0 67 0 - 7.4-57.7 HA PHE 92 - HG2 ARG 103 far 0 99 0 - 8.0-18.8 HB3 SER 111 - HG LEU 86 far 0 63 0 - 8.0-26.5 HA PRO 112 - HG2 ARG 123 far 0 74 0 - 8.2-15.8 HA PRO 112 - HG2 ARG 103 far 0 81 0 - 8.4-15.8 HB3 SER 111 - HG LEU 386 far 0 63 0 - 8.8-56.7 HA PHE 92 - HG2 ARG 403 far 0 99 0 - 9.0-65.6 HA GLN 105 - HG2 ARG 423 far 0 60 0 - 9.1-76.7 HA PHE 92 - HG2 ARG 123 far 0 94 0 - 9.3-17.3 HB3 SER 79 - HG LEU 386 far 0 65 0 - 9.6-55.8 HA GLN 71 - HG LEU 386 far 0 44 0 - 9.7-55.1 HA ARG 46 - HG LEU 386 far 0 47 0 - 9.7-63.0 HB3 SER 111 - HG2 ARG 103 far 0 99 0 - 9.8-17.7 Violated in 12 structures by 0.89 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 1 out of 8 assignments used, quality = 0.84: HA ILE 100 + HG3 ARG 103 OK 84 100 85 99 2.2-7.0 3548/1.8=75, 3455/3.0=65, 3551/2.5=36, 737/5.6=32...(20) HA ILE 100 - HG3 ARG 123 poor 11 98 35 31 4.5-14.7 4005/7.3=12, 3548/1.8=8, 4.2/3554=7, 423/8.1=4...(6) HA ILE 100 - HG3 ARG 403 far 2 100 3 - 4.4-76.2 HA PHE 92 - HG3 ARG 123 far 0 88 0 - 8.4-16.7 HA PRO 112 - HG3 ARG 123 far 0 59 0 - 9.0-16.9 HA PHE 92 - HG3 ARG 103 far 0 92 0 - 9.2-18.8 HB3 SER 111 - HG3 ARG 103 far 0 93 0 - 9.4-18.0 HA PRO 112 - HG3 ARG 103 far 0 63 0 - 9.9-15.6 Violated in 11 structures by 0.46 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 16 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 HD2 ARG 108 - HG3 ARG 103 far 2 83 3 - 3.7-14.3 QD ARG 124 - HG3 ARG 403 far 1 57 3 - 3.5-61.7 QD ARG 103 - HG3 ARG 403 far 0 99 0 - 5.2-55.7 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 5.4-12.4 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 5.6-13.1 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 5.7-8.7 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 5.7-14.2 HD3 PRO 97 - HG3 ARG 403 far 0 92 0 - 6.0-73.0 QD ARG 103 - HG3 ARG 423 far 0 96 0 - 6.1-59.0 HD2 ARG 108 - HG3 ARG 403 far 0 83 0 - 7.5-69.2 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 7.9-13.4 HD2 ARG 108 - HG3 ARG 123 far 0 78 0 - 8.3-20.9 HD2 ARG 108 - HG3 ARG 423 far 0 78 0 - 8.5-74.6 HD3 PRO 97 - HG3 ARG 423 far 0 88 0 - 9.1-77.3 QD ARG 124 - HG3 ARG 423 far 0 54 0 - 9.8-60.6 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.42 A): 2 out of 8 assignments used, quality = 0.73: HA ARG 46 + QD ARG 46 OK 53 61 100 88 1.9-4.0 4.2=52, 3.0/661=37, ~664=29, ~1961=24...(7) HA ILE 100 + QD ARG 103 OK 41 100 43 97 2.2-6.5 3548/2.5=45, 3455/3.3=41, 3549/2.5=39, 737/729=26...(21) HA ILE 100 - QD ARG 403 far 0 100 0 - 5.1-55.2 HA GLN 71 - QD ARG 46 far 0 55 0 - 7.8-13.3 HA PHE 92 - QD ARG 103 far 0 92 0 - 8.2-16.7 HA PRO 112 - QD ARG 103 far 0 63 0 - 8.7-13.9 HA PHE 92 - QD ARG 403 far 0 92 0 - 9.5-46.5 HB3 SER 111 - QD ARG 103 far 0 93 0 - 9.8-15.5 Violated in 6 structures by 0.02 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 9 assignments used, quality = 0.99: HA ARG 103 + QD ARG 103 OK 99 99 100 100 1.8-4.0 445=85, 3544/2.5=63, 3.0/3560=49, 3545/2.5=39...(16) HA LEU 118 - QD ARG 103 poor 11 87 53 23 2.7-8.0 3541/3.3=6, ~540=5, 3544/2.5=4, ~534=4...(7) HA GLU 99 - QD ARG 103 far 9 76 13 - 4.4-9.0 HA ARG 103 - QD ARG 403 far 0 99 0 - 5.7-55.3 HA PRO 98 - QD ARG 103 far 0 95 0 - 6.8-10.5 HA GLU 99 - QD ARG 403 far 0 76 0 - 7.7-57.3 HA PRO 98 - QD ARG 403 far 0 95 0 - 7.7-54.4 HA LEU 118 - QD ARG 403 far 0 87 0 - 7.8-55.4 HA LEU 86 - QD ARG 346 far 0 85 0 - 9.4-44.0 Violated in 3 structures by 0.02 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 8 out of 29 assignments used, quality = 0.98: QD1 LEU 122 + HG3 ARG 103 OK 49 65 88 86 1.8-9.8 ~4008=28, 4007/2.5=27, 4005/3549=11, 3543/3.0=11...(22) QD2 LEU 122 + HG3 ARG 123 OK 43 59 88 83 1.9-5.6 4039/2.5=27, 3079/5.2=22, 5.0/4043=21, 3050/1.8=15...(15) QG2 ILE 100 + HG3 ARG 103 OK 43 100 48 90 2.0-7.6 3.2/3549=31, 625/1.8=22, ~3548=21, 1614/2.5=20...(21) QD2 LEU 122 + HG3 ARG 103 OK 39 63 78 81 1.8-11.0 4008/2.5=32, ~4007=24, 4012/1.8=13, ~3546=9...(19) QD1 LEU 122 + HG3 ARG 123 OK 38 61 78 81 1.8-6.5 5.0/4043=21, 4039/2.5=16, ~4039=15, 6.2/1232=14...(18) QD1 ILE 100 + HG3 ARG 123 OK 38 86 65 68 1.9-13.0 2729/2.5=43, 3484/3.9=16, 631/1.8=15, 4039/2.5=12...(7) QD1 ILE 100 + HG3 ARG 103 OK 34 90 55 69 1.7-7.6 4.2/3549=25, 2728/2.5=13, 3488/3562=12, 631/1.8=11...(14) QQG VAL 104 + HG3 ARG 103 OK 23 73 35 90 2.8-5.6 3578/3.8=25, 5.7=20, 5.6/3562=19, ~729=17...(17) QG2 ILE 100 - HG3 ARG 123 poor 9 98 23 43 2.1-10.4 ~2729=19, ~631=6, ~4026=5, ~4039=4...(11) QD2 LEU 118 - HG3 ARG 103 far 6 85 8 - 3.6-10.2 QD1 LEU 122 - HG3 ARG 423 far 3 61 5 - 3.7-50.8 QG2 ILE 100 - HG3 ARG 403 far 2 100 3 - 2.0-44.7 QD1 ILE 100 - HG3 ARG 403 far 2 90 3 - 4.3-47.4 QD2 LEU 118 - HG3 ARG 423 far 2 81 3 - 4.2-47.0 QQG VAL 104 - HG3 ARG 403 far 2 73 3 - 4.2-26.2 QQG VAL 104 - HG3 ARG 423 far 2 69 3 - 3.2-30.9 QD2 LEU 122 - HG3 ARG 403 far 2 63 3 - 3.8-50.4 QD2 LEU 122 - HG3 ARG 423 far 1 59 3 - 4.5-51.1 QD1 LEU 122 - HG3 ARG 403 far 0 65 0 - 4.9-47.9 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 5.2-11.6 HB3 LEU 96 - HG3 ARG 403 far 0 73 0 - 5.7-71.6 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 6.4-10.8 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 6.4-11.2 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 6.5-12.5 QG2 ILE 100 - HG3 ARG 423 far 0 98 0 - 8.1-48.7 QG1 VAL 88 - HG3 ARG 123 far 0 93 0 - 8.2-15.5 QD2 LEU 118 - HG3 ARG 403 far 0 85 0 - 9.2-43.2 QD1 ILE 100 - HG3 ARG 423 far 0 86 0 - 9.2-51.1 QD2 LEU 86 - HG3 ARG 123 far 0 97 0 - 9.4-24.1 Violated in 0 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 9 out of 33 assignments used, quality = 1.00: QD1 LEU 122 + HG2 ARG 103 OK 69 96 85 85 1.8-8.8 4007/2.5=34, ~4008=24, 4005/3548=16, 4015/3.0=12...(19) 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 59 95 75 83 1.9-9.8 4008/2.5=42, ~4007=20, 4012=15, 4011/3.0=10...(18) QD1 LEU 122 + HG2 ARG 123 OK 58 90 80 81 3.0-6.8 5.0/3565=18, 4014/8.1=15, 4039/2.5=14, 933/1231=13...(17) QD2 LEU 122 + HG2 ARG 123 OK 56 89 78 82 1.9-6.8 4039/2.5=24, 3992/4044=19, 3079/5.2=18, 934/1231=16...(14) QG2 ILE 100 + HG2 ARG 103 OK 44 85 60 85 2.3-6.8 3.2/3548=31, 625=20, ~3549=17, 1614/2.5=15...(20) QQG VAL 104 + HG2 ARG 103 OK 36 98 43 88 3.3-5.6 3578/3.8=29, 4.8/448=23, 5.7=16, ~729=15...(17) QD1 ILE 100 + HG2 ARG 123 OK 36 97 53 71 1.9-11.9 2729/2.5=41, 631=19, 3484/3.9=15, 4039/2.5=11...(9) QD1 ILE 100 + HG2 ARG 103 OK 32 100 45 71 1.9-7.8 4.2/3548=24, 631=13, 2728/2.5=13, 3.0/625=12...(16) QG2 ILE 100 - HG2 ARG 123 poor 16 78 20 - 2.0-9.5 QQG VAL 104 - HG2 ARG 403 far 2 98 3 - 4.1-25.8 QD2 LEU 122 - HG2 ARG 403 far 2 95 3 - 2.8-49.8 QQG VAL 104 - HG2 ARG 423 far 2 93 3 - 4.3-29.8 QD1 LEU 122 - HG2 ARG 423 far 2 90 3 - 3.6-49.8 QD2 LEU 122 - HG2 ARG 423 far 2 89 3 - 4.1-51.3 QG2 ILE 100 - HG2 ARG 403 far 2 85 3 - 1.8-44.1 ?HB3 LEU 73 - HG LEU 386 far 2 64 3 - 1.9-60.7 QG2 VAL 77 - HG LEU 386 far 2 64 3 - 3.3-34.5 QG2 VAL 77 - HG LEU 86 far 2 64 3 - 3.4-13.1 ?HB3 LEU 73 - HG LEU 86 far 2 64 3 - 4.1-9.0 QD2 LEU 86 - HG LEU 386 far 2 61 3 - 3.6-34.8 QG1 VAL 77 - HG LEU 386 far 1 44 3 - 2.3-34.4 QD1 LEU 122 - HG2 ARG 403 far 0 96 0 - 4.6-47.3 QD1 ILE 100 - HG2 ARG 403 far 0 100 0 - 5.0-46.7 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 5.2-13.3 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 5.4-8.9 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 5.5-10.9 QG1 VAL 88 - HG2 ARG 123 far 0 62 0 - 8.3-15.9 QQG VAL 104 - HG LEU 86 far 0 61 0 - 8.9-17.3 QG1 VAL 88 - HG2 ARG 103 far 0 68 0 - 9.0-18.4 QG2 ILE 100 - HG2 ARG 423 far 0 78 0 - 9.1-47.4 QD2 LEU 122 - HG LEU 86 far 0 57 0 - 9.5-22.8 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 9.9-49.8 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 5 out of 24 assignments used, quality = 1.00: QQG VAL 104 + HB3 ARG 103 OK 94 98 98 98 2.7-4.8 3578/3.0=45, 4.8=37, 2.9/3567=36, ~3569=28...(24) QD1 LEU 122 + HB3 ARG 103 OK 79 96 88 94 1.8-9.6 4007/3.3=37, 4006/3944=33, ~4008=24, 3543/1.8=16...(26) QG2 ILE 100 + HB3 ARG 103 OK 59 85 78 90 2.4-6.6 ~3455=26, 1676/4.3=20, 3543/1.8=18, 1614/3.3=16...(25) QD1 ILE 100 + HB3 ARG 103 OK 47 100 65 72 1.9-6.3 2730/3944=24, 3488/4.0=15, 2728/3.3=13, 3543/1.8=11...(17) QD2 LEU 122 + HB3 ARG 103 OK 47 95 55 90 1.9-11.0 4008/3.3=44, ~4007=21, 4012/3.0=15, 4011=15...(22) QD2 LEU 122 - HB2 ARG 124 far 3 40 8 - 4.0-8.1 QQG VAL 104 - HB3 ARG 403 far 2 98 3 - 4.0-27.2 QD1 LEU 122 - HB3 ARG 403 far 2 96 3 - 3.2-47.5 QD2 LEU 122 - HB3 ARG 403 far 2 95 3 - 2.9-49.3 QG2 ILE 100 - HB3 ARG 403 far 2 85 3 - 3.4-45.9 QD1 LEU 122 - HB2 ARG 424 far 1 40 3 - 4.1-51.3 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.3-8.9 QD1 ILE 100 - HB3 ARG 403 far 0 100 0 - 5.8-48.5 QD2 LEU 122 - HB2 ARG 424 far 0 40 0 - 5.8-53.6 QQG VAL 104 - HB2 ARG 424 far 0 43 0 - 5.9-31.0 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 6.4-15.3 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 6.5-13.4 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 7.6-12.9 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 8.5-11.6 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 8.8-10.9 QD2 LEU 86 - QB ARG 346 far 0 58 0 - 9.3-21.0 QG2 VAL 77 - QB ARG 46 far 0 61 0 - 9.4-17.5 QG1 VAL 88 - HB3 ARG 403 far 0 68 0 - 9.6-37.5 QG1 VAL 88 - HB3 ARG 103 far 0 68 0 - 9.8-17.2 Violated in 2 structures by 0.01 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 2 out of 6 assignments used, quality = 0.86: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.2-3.0 2.9=100 HB3 LEU 89 + HA LEU 86 OK 55 68 88 92 3.6-5.3 1886=52, 1.8/1888=43, 1146/408=35, 1096/3.0=19...(9) ?HB3 LEU 73 - HA LEU 386 far 1 52 3 - 4.4-61.8 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 8.0-12.1 HB3 LEU 62 - HA LEU 86 far 0 45 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 2 out of 7 assignments used, quality = 0.99: QB ALA 102 + HA ARG 103 OK 98 100 100 98 3.7-3.9 242/3.0=74, 5.1=45, 1210/6.4=22, 3593/3578=21...(16) HB3 LEU 118 + HA ARG 103 OK 38 85 55 81 2.5-12.3 3593/3578=29, 537=24, 3586/5.4=18, 3.1/886=16...(11) ?HB3 LEU 73 - HA LEU 386 far 1 41 3 - 4.4-61.8 QB ALA 102 - HA ARG 403 far 0 100 0 - 6.2-47.6 HB3 LEU 118 - HA ARG 403 far 0 85 0 - 6.9-74.3 QB ALA 42 - HA LEU 386 far 0 68 0 - 8.7-31.3 Violated in 1 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 3 out of 26 assignments used, quality = 0.90: QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 2.8-4.1 827=99, 3077/3.0=41, 2.1/830=30, ~342=22...(17) QQG VAL 104 + HA ARG 103 OK 54 90 63 96 4.3-4.9 3578=42, 726/3.6=28, 2.3/3570=17, 5.7/3544=15...(28) QD1 LEU 122 + HA ARG 103 OK 30 85 60 60 2.4-9.7 4007/445=22, 3994/3.0=12, 4015/3.0=11, 3543/3.0=10...(13) QD2 LEU 122 - HA ARG 103 far 8 83 10 - 3.6-11.9 QD1 ILE 100 - HA ARG 103 far 5 99 5 - 4.3-7.8 QG2 ILE 100 - HA ARG 103 far 5 96 5 - 3.9-7.4 QG2 VAL 77 - HA LEU 386 far 2 69 3 - 3.8-35.4 ?HB3 LEU 73 - HA LEU 386 far 2 68 3 - 4.4-61.8 QG1 VAL 77 - HA LEU 386 far 1 58 3 - 3.1-35.3 QG1 VAL 88 - HA LEU 86 far 1 52 3 - 4.5-7.8 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 4.7-14.3 QG2 ILE 100 - HA ARG 403 far 0 96 0 - 4.9-45.1 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 5.0-10.3 QD2 LEU 122 - HA ARG 403 far 0 83 0 - 5.2-50.7 QG1 VAL 77 - HA LEU 86 far 0 58 0 - 5.5-15.0 QD1 LEU 122 - HA ARG 403 far 0 85 0 - 5.6-48.3 QQG VAL 104 - HA ARG 403 far 0 90 0 - 5.7-26.5 QD1 ILE 100 - HA ARG 403 far 0 99 0 - 5.9-47.8 QD2 LEU 86 - HA LEU 386 far 0 69 0 - 6.9-36.3 QD2 LEU 122 - HA LEU 86 far 0 50 0 - 7.3-21.5 QQG VAL 104 - HA LEU 86 far 0 57 0 - 7.3-16.0 QD2 LEU 118 - HA ARG 403 far 0 65 0 - 7.6-43.7 QQG VAL 104 - HA LEU 386 far 0 57 0 - 9.1-18.9 QD1 LEU 122 - HA LEU 86 far 0 52 0 - 9.2-19.1 QD2 LEU 118 - HA LEU 86 far 0 38 0 - 9.6-14.5 Violated in 13 structures by 0.20 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 1 out of 9 assignments used, quality = 0.97: H ARG 103 + QD ARG 103 OK 97 97 100 100 1.9-4.4 3562/2.5=71, 3.0/445=67, 3568/3.3=65, 5.1=58...(25) H ILE 100 - QD ARG 103 far 10 100 10 - 4.4-8.5 H ARG 103 - QD ARG 403 far 5 97 5 - 5.3-54.3 QE PHE 47 - QD ARG 46 far 0 97 0 - 5.9-9.6 H ILE 100 - QD ARG 403 far 0 100 0 - 7.1-54.9 H GLU 67 - QD ARG 46 far 0 75 0 - 7.8-13.2 H TRP 72 - QD ARG 46 far 0 75 0 - 8.1-11.2 HZ2 TRP 72 - QD ARG 346 far 0 97 0 - 8.6-49.0 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 8.9-12.9 Violated in 6 structures by 0.02 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.44 A): 1 out of 10 assignments used, quality = 0.97: H VAL 104 + QD ARG 103 OK 97 97 100 100 1.2-4.6 729=79, 3569/3.3=67, 3.6/445=64, 486/3560=63...(22) H GLY 121 - QD ARG 103 poor 13 97 28 49 4.7-9.5 7.0/4008=25, 1322/4007=25, 1676/1614=4, 619/3552=4 H VAL 104 - QD ARG 403 far 2 97 3 - 3.8-52.5 H GLU 41 - QD ARG 346 far 2 88 3 - 5.8-51.0 H ARG 124 - QD ARG 403 far 2 71 3 - 4.0-60.9 H ARG 124 - QD ARG 103 far 2 71 3 - 5.6-12.1 H GLU 41 - QD ARG 46 far 0 88 0 - 6.6-9.4 H GLY 121 - QD ARG 403 far 0 97 0 - 8.3-56.3 H ARG 70 - QD ARG 46 far 0 87 0 - 8.3-12.7 H LEU 73 - QD ARG 46 far 0 87 0 - 9.5-12.3 Violated in 6 structures by 0.02 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.85: H ARG 103 + HG3 ARG 103 OK 85 85 100 100 1.7-4.6 3.0/3544=61, 1963/2.5=55, 4.8=50, 3568/3.0=46...(22) H ILE 100 - HG3 ARG 103 far 5 93 5 - 4.9-8.4 H ILE 100 - HG3 ARG 123 far 2 89 3 - 5.3-15.4 H ARG 103 - HG3 ARG 123 far 0 81 0 - 5.3-14.5 H ILE 100 - HG3 ARG 403 far 0 93 0 - 6.2-75.8 H ARG 103 - HG3 ARG 403 far 0 85 0 - 6.4-75.4 H ARG 103 - HG3 ARG 423 far 0 81 0 - 9.8-81.7 Violated in 13 structures by 0.28 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 1 out of 9 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 1.7-4.0 4044/1.8=79, 2.9/1232=73, 4.9=56, 612/2.5=54...(18) H LEU 118 - HG3 ARG 103 far 15 87 18 - 5.1-12.4 H ARG 123 - HG3 ARG 103 poor 7 97 25 28 4.5-14.6 3.6/4033=8, 5.0/4036=7, 5.0/4036=6, 3565/1.8=5 H LEU 118 - HG3 ARG 423 far 0 83 0 - 6.5-76.2 H ARG 123 - HG3 ARG 403 far 0 97 0 - 6.8-80.5 H GLU 114 - HG3 ARG 103 far 0 93 0 - 8.1-17.0 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.2-11.9 H ARG 123 - HG3 ARG 423 far 0 93 0 - 9.4-80.0 H ALA 61 - HG3 ARG 123 far 0 64 0 - 9.4-16.3 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 14 assignments used, quality = 0.92: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 2.1-4.6 3562/1.8=79, 1963/2.5=59, 4.0/448=58, 4.8=56...(21) HZ2 TRP 72 + HG LEU 86 OK 29 60 50 98 2.1-7.9 191/2.9=58, 193/2.1=50, 194/2.1=49, ~255=21...(15) HH2 TRP 72 + HG LEU 86 OK 29 44 68 96 2.3-8.0 ~3081=34, ~191=32, ~193=30, ~194=29...(15) H ILE 100 - HG2 ARG 103 poor 19 93 20 - 4.2-8.9 H ILE 100 - HG2 ARG 123 far 4 87 5 - 5.2-13.6 H ARG 103 - HG2 ARG 123 far 2 78 3 - 4.9-12.8 QE PHE 47 - HG LEU 86 far 2 63 3 - 5.0-9.1 HH2 TRP 72 - HG LEU 386 far 1 44 3 - 5.1-59.8 HZ2 TRP 72 - HG LEU 386 far 0 60 0 - 5.8-57.9 H ARG 103 - HG2 ARG 403 far 0 85 0 - 6.3-74.8 H ILE 100 - HG2 ARG 403 far 0 93 0 - 6.5-75.1 QE PHE 47 - HG LEU 386 far 0 63 0 - 7.8-45.6 QE PHE 47 - HG2 ARG 123 far 0 94 0 - 9.7-20.2 H ARG 103 - HG2 ARG 423 far 0 78 0 - 9.9-80.2 Violated in 4 structures by 0.05 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 1.8-3.7 4043/1.8=73, 2.9/1231=68, 1301=55, 612/2.5=50...(18) H LEU 118 - HG2 ARG 103 far 13 87 15 - 5.1-10.9 H ARG 123 - HG2 ARG 103 poor 7 97 23 30 5.1-12.9 1881/3999=9, 5.0/4012=7, 5.0/3555=6, 3.6/4034=6...(6) H ARG 123 - HG2 ARG 403 far 2 97 3 - 5.3-79.8 H LEU 118 - HG2 ARG 423 far 0 80 0 - 7.6-75.3 H LEU 118 - HG2 ARG 123 far 0 80 0 - 7.9-11.3 H ALA 61 - HG2 ARG 123 far 0 62 0 - 8.2-17.6 H ARG 123 - HG2 ARG 423 far 0 91 0 - 8.7-80.0 H GLU 114 - HG2 ARG 103 far 0 93 0 - 9.0-16.3 Violated in 0 structures by 0.00 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 2 out of 12 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.6 4.0=77, 3568/1.8=76, 486/4.3=44, 3560/3.3=42...(24) H ILE 100 + HB3 ARG 103 OK 20 100 25 80 4.2-8.0 ~3455=32, ~3548=20, ~3549=19, ~3461=11...(13) QE PHE 47 - QB ARG 46 far 1 56 3 - 5.0-7.6 H TRP 72 - QB ARG 46 far 0 55 0 - 6.8-10.6 H ARG 103 - HB3 ARG 403 far 0 100 0 - 7.0-76.5 H GLU 67 - QB ARG 46 far 0 29 0 - 7.7-10.6 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 7.8-11.2 H ILE 100 - HB3 ARG 403 far 0 100 0 - 8.0-77.3 HZ2 TRP 72 - QB ARG 346 far 0 59 0 - 8.5-49.1 H ARG 103 - HB2 ARG 124 far 0 46 0 - 9.2-15.7 H ILE 100 - HB2 ARG 124 far 0 45 0 - 9.3-17.2 H ARG 103 - HB2 ARG 424 far 0 46 0 - 9.3-81.8 Violated in 0 structures by 0.00 A. Peak 3567 from c13no.peaks (7.98, 1.92, 31.19 ppm; 3.96 A): 2 out of 14 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 100 2.2-3.8 4.3=79, 3569/1.8=75, 486/4.0=54, 3561/3.3=42...(27) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.4-4.0 4.0=96, 1339/2.5=46, 1338/1.8=38, ~573=34...(11) H GLY 121 - HB3 ARG 103 far 2 97 3 - 3.6-10.1 H GLY 121 - HB2 ARG 124 far 2 41 5 - 5.1-9.8 H VAL 104 - HB3 ARG 403 far 0 97 0 - 5.9-74.6 H GLU 41 - QB ARG 346 far 0 53 0 - 6.3-49.9 H ARG 124 - HB3 ARG 403 far 0 71 0 - 6.4-79.9 H ARG 70 - QB ARG 46 far 0 52 0 - 7.1-10.6 H GLU 41 - QB ARG 46 far 0 53 0 - 7.2-9.5 H ARG 124 - HB3 ARG 103 far 0 71 0 - 7.5-15.2 H GLY 121 - HB3 ARG 403 far 0 97 0 - 7.8-75.3 H LEU 73 - QB ARG 46 far 0 52 0 - 8.2-11.3 H VAL 104 - HB2 ARG 424 far 0 41 0 - 9.4-79.6 H GLY 121 - HB2 ARG 424 far 0 41 0 - 9.8-79.6 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 4 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.1-3.2 4.0=70, 3566/1.8=58, 486/3569=44, 3560/3.3=40...(25) H ILE 100 - HB2 ARG 103 far 10 100 10 - 4.6-7.4 H ARG 103 - HB2 ARG 403 far 0 100 0 - 5.8-75.2 H ILE 100 - HB2 ARG 403 far 0 100 0 - 8.9-75.9 Violated in 0 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.97: H VAL 104 + HB2 ARG 103 OK 97 97 100 100 1.7-4.0 4.3=80, 494/1217=68, 486/3568=61, 3567/1.8=60...(24) H GLY 121 - HB2 ARG 103 far 2 97 3 - 4.8-9.6 H VAL 104 - HB2 ARG 403 far 2 97 3 - 5.4-73.2 H ARG 124 - HB2 ARG 403 far 2 71 3 - 4.9-79.6 H GLY 121 - HB2 ARG 403 far 0 97 0 - 6.9-75.0 H ARG 124 - HB2 ARG 103 far 0 71 0 - 8.1-14.2 Violated in 1 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 4.5-4.9 3578/2.3=91, 5.4=76, 3.0/3572=62, ~486=49...(20) HA LEU 118 + HA VAL 104 OK 33 73 45 99 3.6-9.2 3.8/3941=74, 3.0/3586=69, 3.8/3938=63, ~3593=33...(12) HA LEU 118 - HA VAL 404 far 2 73 3 - 3.9-69.5 HA PRO 98 - HA VAL 404 far 0 99 0 - 7.9-74.1 HA ARG 103 - HA VAL 404 far 0 93 0 - 9.1-72.4 HA GLU 99 - HA VAL 104 far 0 89 0 - 9.2-12.0 Violated in 1 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.8-6.0 488=100, 1.7/489=97, 2.3/3588=88, 512/3.6=69...(15) QD PHE 92 - HA VAL 104 far 13 87 15 - 6.1-15.3 HZ PHE 92 - HA VAL 104 far 2 99 3 - 6.7-15.1 QD PHE 92 - HA VAL 404 far 0 87 0 - 6.9-48.4 HZ PHE 92 - HA VAL 404 far 0 99 0 - 7.9-69.7 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 8.1-17.2 Violated in 1 structures by 0.07 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 4.8-5.5 486/3.0=97, 495/3.6=76, 5.8=68, ~3578=57...(18) H ILE 100 - HA VAL 104 far 0 100 0 - 8.0-11.1 H ARG 103 - HA VAL 404 far 0 97 0 - 9.2-73.8 Violated in 18 structures by 0.26 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 4 assignments used, quality = 0.99: HE21 GLN 107 + HA VAL 104 OK 95 100 95 100 1.8-5.6 489=100, 1.7/488=81, 2.3/3588=69, 1240/2.3=42...(19) H GLN 107 + HA VAL 104 OK 80 81 100 100 2.8-3.9 528=68, 1234/3.0=68, 4.4/3588=47, 1235/2.3=41...(16) H SER 111 - HA VAL 104 far 2 60 3 - 5.4-11.5 H GLN 107 - HA VAL 404 far 0 81 0 - 9.4-68.9 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.7-2.9 3.0=100 H GLY 121 - HA VAL 104 far 2 97 3 - 4.8-11.5 H GLY 121 - HA VAL 404 far 2 97 3 - 4.9-72.6 H ARG 124 - HA VAL 404 far 0 71 0 - 6.1-77.2 H ARG 124 - HA VAL 104 far 0 71 0 - 7.7-14.5 H VAL 104 - HA VAL 404 far 0 97 0 - 8.8-71.8 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.2-3.5 3.6=100 H GLN 105 - HA VAL 404 far 0 100 0 - 6.7-71.2 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 9 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.2-3.6 728=97, 726/1.9=56, 494/3577=47, 725/3589=31...(13) H GLY 121 - HB VAL 104 far 5 97 5 - 2.3-11.6 H GLY 121 - HB VAL 404 far 2 97 3 - 4.6-71.0 H VAL 104 - HB3 PRO 398 far 0 68 0 - 5.5-78.8 H VAL 104 - HB VAL 404 far 0 97 0 - 8.1-71.6 H ARG 124 - HB VAL 104 far 0 71 0 - 8.1-14.5 H ARG 124 - HB VAL 404 far 0 71 0 - 8.2-75.6 H VAL 104 - HB3 PRO 98 far 0 68 0 - 9.3-11.5 H ARG 124 - HB3 PRO 98 far 0 45 0 - 9.5-17.0 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 4 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 2.7-4.3 1219/1.9=88, 494/728=74, 4.4=70, ~3601=39...(18) H GLN 105 - HB3 PRO 398 far 2 74 3 - 3.8-79.1 H GLN 105 - HB VAL 404 far 0 100 0 - 6.8-71.8 H GLN 105 - HB3 PRO 98 far 0 74 0 - 9.7-11.3 Violated in 16 structures by 0.21 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 3.90 A): 1 out of 12 assignments used, quality = 0.93: HA ARG 103 + QQG VAL 104 OK 93 93 100 100 4.3-4.9 4.9=50, 3.6/726=42, 3570/2.3=34, 5.4/1586=29...(28) HA LEU 118 - QQG VAL 104 poor 18 73 25 - 1.8-7.9 HA PRO 98 - QQG VAL 404 far 2 99 3 - 3.7-31.3 HA LEU 118 - QQG VAL 404 far 2 73 3 - 3.9-24.2 HA ARG 103 - QQG VAL 404 far 0 93 0 - 5.7-26.5 HA GLU 99 - QQG VAL 104 far 0 89 0 - 5.9-8.7 HA PRO 98 - QQG VAL 104 far 0 99 0 - 6.1-8.3 HA GLU 99 - QQG VAL 404 far 0 89 0 - 7.1-31.0 HA LEU 86 - QQG VAL 104 far 0 78 0 - 7.3-16.0 HA PHE 50 - QQG VAL 404 far 0 65 0 - 7.7-22.9 HA GLU 76 - QQG VAL 104 far 0 71 0 - 8.8-26.6 HA LEU 86 - QQG VAL 404 far 0 78 0 - 9.1-18.9 Violated in 20 structures by 0.62 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 3 out of 8 assignments used, quality = 0.98: QD PHE 92 + QQG VAL 104 OK 81 98 85 97 2.6-9.9 148/3591=76, 2.2/3580=69, 153/3592=53, 1687/1681=15...(6) H LEU 96 + QQG VAL 104 OK 72 99 75 98 4.9-9.6 1188/3591=79, 1189/3592=61, 1183/3596=53, 462/3501=27...(7) HE22 GLN 107 + QQG VAL 104 OK 65 65 100 100 1.7-5.3 ~489=58, 488/2.3=51, ~3588=48, 512/3.6=37...(16) QD PHE 92 - QQG VAL 404 far 7 98 8 - 4.3-11.9 H LEU 96 - QQG VAL 404 far 5 99 5 - 4.9-26.3 HE22 GLN 59 - QQG VAL 104 far 5 95 5 - 4.3-11.9 HE22 GLN 107 - QQG VAL 404 far 0 65 0 - 6.5-24.4 HE22 GLN 59 - QQG VAL 404 far 0 95 0 - 8.4-26.3 Violated in 1 structures by 0.01 A. Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A): 1 out of 6 assignments used, quality = 0.89: QE PHE 92 + QQG VAL 104 OK 89 100 93 97 2.5-8.6 165/3591=84, 167/3592=65, 2.2/3579=30, 1688/1681=16 QE PHE 92 - QQG VAL 404 far 7 100 8 - 4.3-13.3 HD2 HIS 51 - QQG VAL 404 far 2 90 3 - 6.0-28.2 QD PHE 50 - QQG VAL 404 far 0 60 0 - 7.1-10.1 QD PHE 50 - QQG VAL 104 far 0 60 0 - 8.1-14.2 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 8.8-14.5 Violated in 4 structures by 0.28 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 2.0-3.5 3.6=100 H GLN 105 - QQG VAL 404 far 2 100 3 - 3.6-27.1 H GLU 60 - QQG VAL 104 far 0 100 0 - 7.5-13.5 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 1.6-2.8 2.9=100 H ALA 115 - QQG VAL 104 poor 5 81 25 26 3.0-6.0 2.9/1681=10, 1282/3595=6, 3356/3591=5, ~1684=3...(6) H GLY 121 - QQG VAL 104 far 5 100 5 - 1.9-9.2 H GLY 121 - QQG VAL 404 far 2 100 3 - 3.7-26.4 H VAL 104 - QQG VAL 404 far 0 100 0 - 4.9-27.0 H ALA 115 - QQG VAL 404 far 0 81 0 - 5.8-24.4 H GLY 128 - QQG VAL 104 far 0 63 0 - 8.2-16.5 H GLY 128 - QQG VAL 404 far 0 63 0 - 8.5-26.1 H ARG 70 - QQG VAL 104 far 0 99 0 - 9.2-20.5 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 6 assignments used, quality = 0.99: H ARG 103 + QQG VAL 104 OK 97 97 100 100 2.9-4.5 486/2.9=91, 3.0/3578=78, 495/1219=69, 3.6/1586=64...(27) H ILE 100 + QQG VAL 104 OK 66 100 73 91 4.6-7.4 ~737=40, 234/3591=31, 284/3592=27, 243/3596=23...(14) H ARG 103 - QQG VAL 404 far 5 97 5 - 5.4-28.2 H ILE 100 - QQG VAL 404 far 0 100 0 - 6.1-30.7 QE PHE 47 - QQG VAL 104 far 0 100 0 - 7.5-14.7 QE PHE 47 - QQG VAL 404 far 0 100 0 - 7.9-06.3 Violated in 1 structures by 0.01 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 96 96 100 100 2.1-4.4 1234/1.9=96, 528/2.3=86, 509/1219=60, 490/5.2=53...(19) HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 1.9-5.9 489/2.3=83, ~488=64, ~3588=55, ~3571=53...(21) H SER 111 + QQG VAL 104 OK 24 83 88 33 2.5-7.4 1263/1681=11, 1260/3595=11, 8.6/3597=10, 6.8/3594=4 H GLN 107 - QQG VAL 404 far 2 96 3 - 5.7-23.9 HE21 GLN 107 - QQG VAL 404 far 0 96 0 - 7.2-24.0 H SER 111 - QQG VAL 404 far 0 83 0 - 7.3-24.3 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 404 far 4 89 5 - 3.0-27.5 H LEU 122 - QQG VAL 104 lone 1 89 33 4 3.5-8.5 616/3946=4 Violated in 18 structures by 2.07 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.90: HB3 LEU 118 + HA VAL 104 OK 90 100 90 100 2.1-8.0 3.1/3941=81, 3.1/3938=68, 3593/2.3=46, 1239/489=36...(16) HB3 LEU 118 - HA VAL 404 far 3 100 3 - 2.0-70.0 QB ALA 102 - HA VAL 104 far 2 83 3 - 6.2-7.0 QB ALA 102 - HA VAL 404 far 0 83 0 - 7.4-46.2 Violated in 7 structures by 0.48 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 125 + HA VAL 104 far 2 63 3 - 5.3-16.4 QG GLU 99 + HA VAL 104 far 0 99 0 - 7.9-11.2 HB VAL 88 + HA VAL 104 far 0 98 0 - 9.3-23.4 HB2 PRO 126 + HA VAL 404 far 0 83 0 - 9.4-76.0 QG GLU 125 + HA VAL 404 far 0 63 0 - 9.5-58.1 HB2 PRO 126 + HA VAL 104 far 0 83 0 - 9.8-22.2 Violated in 20 structures by 5.01 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.97: QG GLN 107 + HA VAL 104 OK 97 100 98 100 1.9-5.7 2.3/489=78, 2.3/488=76, 3936/3941=69, 3934/3938=58...(14) HG2 GLU 113 - HA VAL 104 far 0 63 0 - 7.2-15.6 HG3 GLN 59 - HA VAL 104 far 0 96 0 - 9.1-18.8 QG GLN 107 - HA VAL 404 far 0 100 0 - 9.6-48.3 Violated in 7 structures by 0.26 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 96 + HB VAL 104 OK 90 100 90 100 2.5-8.2 3591/1.9=93, 725/728=50, ~3592=44, 3590/3.0=39...(11) QD1 LEU 96 - HB VAL 404 far 7 100 8 - 2.3-42.4 QD1 LEU 96 - HB3 PRO 398 far 2 74 3 - 3.3-50.5 QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 7.2-9.0 Violated in 8 structures by 0.61 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 96 + HA VAL 104 OK 87 100 88 100 4.1-10.1 3591/2.3=100, 3589/3.0=87, 725/3.0=78, 1220/3.6=69...(11) QD1 LEU 96 - HA VAL 404 far 7 100 8 - 4.7-41.6 Violated in 9 structures by 0.63 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 2 assignments used, quality = 0.88: QD1 LEU 96 + QQG VAL 104 OK 88 100 93 96 1.5-6.5 3589/1.9=42, 2.1/3592=37, 725/2.9=28, 1220/1219=24...(21) QD1 LEU 96 - QQG VAL 404 far 7 100 8 - 1.8-06.7 Violated in 4 structures by 0.30 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QQG VAL 104 OK 92 100 93 100 2.5-5.9 2.1/3591=94, ~3589=52, 167/3580=39, ~725=36...(21) QD2 LEU 96 - QQG VAL 404 far 7 100 8 - 3.9-06.0 Violated in 4 structures by 0.19 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 2 out of 5 assignments used, quality = 0.79: HB3 LEU 118 + QQG VAL 104 OK 63 92 83 83 1.9-5.8 3586/2.3=28, ~3941=21, ~3938=21, 3909/2.9=13...(16) QB ALA 102 + QQG VAL 104 OK 45 100 48 95 3.9-5.9 2.1/1586=44, 1218/1219=30, 5.1/3578=24, 242/5.6=21...(22) QB ALA 102 - QQG VAL 404 far 2 100 3 - 4.7-08.2 HB3 LEU 118 - QQG VAL 404 far 2 92 3 - 2.9-24.7 QB ALA 55 - QQG VAL 104 far 0 87 0 - 9.6-12.7 Violated in 18 structures by 0.59 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 3 out of 20 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB2 ARG 103 + QQG VAL 104 OK 47 60 93 85 2.5-4.8 3.0/3578=27, 4.8=19, 3569/2.9=16, 1217/1219=13...(20) HB3 GLN 101 + QQG VAL 104 OK 34 90 48 80 3.1-6.2 2.9/3596=27, 3513/3591=17, 3.0/3501=16, 3512=14...(17) HB2 PRO 109 - QQG VAL 104 poor 19 73 48 54 1.9-6.7 2.3/3595=16, 3.0/3597=15, ~3699=12, 451/2.3=9...(9) QB ARG 123 - QQG VAL 404 far 2 99 3 - 3.4-16.7 HB3 PRO 98 - QQG VAL 404 far 2 78 3 - 3.3-33.0 HB2 ARG 103 - QQG VAL 404 far 2 60 3 - 4.0-26.2 HB VAL 104 - QQG VAL 404 far 0 100 0 - 4.3-25.9 HB3 GLN 101 - QQG VAL 404 far 0 90 0 - 4.3-28.4 HB2 PRO 109 - QQG VAL 404 far 0 73 0 - 4.4-23.4 QG PRO 75 - QQG VAL 104 far 0 83 0 - 5.4-20.9 QB ARG 123 - QQG VAL 104 far 0 99 0 - 5.6-9.9 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.2-10.1 HB3 PRO 126 - QQG VAL 404 far 0 92 0 - 7.5-29.3 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 7.6-15.7 QB GLU 76 - QQG VAL 104 far 0 73 0 - 7.6-24.2 HB3 GLU 81 - QQG VAL 104 far 0 65 0 - 7.9-18.2 QB ARG 70 - QQG VAL 104 far 0 96 0 - 8.0-19.1 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 8.1-16.5 QB GLU 76 - QQG VAL 404 far 0 73 0 - 8.4-00.7 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 3 out of 23 assignments used, quality = 0.99: QB GLN 105 + QQG VAL 104 OK 95 99 98 98 3.0-4.6 1216/1219=51, 2.5/3601=51, 3600=50, 3604/2.9=35...(15) HG2 PRO 109 + QQG VAL 104 OK 70 100 85 82 1.6-4.9 3699/2.9=33, 2.3/3597=26, 5.7/3634=13, 6.3/3629=12...(14) HB2 LEU 118 + QQG VAL 104 OK 29 85 40 84 1.8-6.9 1.8/3593=39, ~3586=23, ~3941=19, ~3938=19...(16) QB GLU 114 - QQG VAL 104 far 12 96 13 - 3.1-7.1 HG3 PRO 97 - QQG VAL 104 far 5 100 5 - 3.8-8.7 HB3 PRO 58 - QQG VAL 104 far 3 65 5 - 4.2-9.5 HG3 PRO 98 - QQG VAL 404 far 3 100 3 - 4.6-33.2 HG2 PRO 109 - QQG VAL 404 far 2 100 3 - 4.3-24.7 QB GLN 105 - QQG VAL 404 far 2 99 3 - 3.7-13.5 HB2 LEU 118 - QQG VAL 404 far 2 85 3 - 3.9-23.5 QB GLU 114 - QQG VAL 404 far 0 96 0 - 5.6-09.4 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 5.8-9.8 HG3 PRO 97 - QQG VAL 404 far 0 100 0 - 5.8-31.1 QB GLU 85 - QQG VAL 104 far 0 81 0 - 5.8-13.7 QB GLN 59 - QQG VAL 104 far 0 99 0 - 5.9-12.1 QB PRO 75 - QQG VAL 104 far 0 95 0 - 6.1-20.4 QB GLU 85 - QQG VAL 404 far 0 81 0 - 7.2-07.1 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 7.6-10.3 HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 7.7-25.9 QB PRO 75 - QQG VAL 404 far 0 95 0 - 8.7-01.9 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 8.9-14.5 HB2 PRO 112 - QQG VAL 404 far 0 100 0 - 9.3-24.0 QB GLN 59 - QQG VAL 404 far 0 99 0 - 9.7-13.2 Violated in 2 structures by 0.04 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 12 assignments used, quality = 0.76: HG2 GLN 101 + QQG VAL 104 OK 76 100 80 96 2.1-6.0 3324/3591=45, 434/3501=28, 3504=27, 3505/3592=26...(18) HG2 GLU 114 - QQG VAL 104 far 12 81 15 - 4.4-8.5 HG2 GLN 101 - QQG VAL 404 far 7 100 8 - 2.7-29.4 HB2 PRO 58 - QQG VAL 104 far 7 73 10 - 4.5-10.2 HB2 PRO 98 - QQG VAL 404 far 1 57 3 - 4.6-31.9 HG2 GLU 85 - QQG VAL 104 far 0 81 0 - 6.1-16.9 HG2 GLU 76 - QQG VAL 404 far 0 87 0 - 7.6-14.5 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 7.7-10.0 HB2 PRO 58 - QQG VAL 404 far 0 73 0 - 7.7-25.5 HG2 GLU 114 - QQG VAL 404 far 0 81 0 - 8.1-22.1 HG2 GLU 76 - QQG VAL 104 far 0 87 0 - 9.5-27.0 HG2 GLU 85 - QQG VAL 404 far 0 81 0 - 9.8-18.4 Violated in 13 structures by 1.00 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 2 out of 4 assignments used, quality = 0.95: HA GLN 101 + QQG VAL 104 OK 80 87 93 99 1.4-4.1 3500/3591=44, 3526/2.9=41, 3501=40, 3.9/3596=39...(25) HD3 PRO 109 + QQG VAL 104 OK 77 83 98 95 1.6-4.9 4.4/3629=34, 3.8/3634=33, 4.8/3645=30, 2.3/3595=27...(19) HA GLN 101 - QQG VAL 404 far 2 87 3 - 5.1-28.6 HD3 PRO 109 - QQG VAL 404 far 0 83 0 - 5.2-23.9 Violated in 1 structures by 0.03 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.19 A): 2 out of 8 assignments used, quality = 0.90: HA GLN 101 + HB VAL 104 OK 73 87 88 96 3.5-6.1 3526/728=49, 3500/3589=46, 3597/1.9=44, 516/3577=34...(11) HD3 PRO 109 + HB VAL 104 OK 64 83 90 85 1.9-7.5 3597/1.9=43, 529/1234=31, ~3595=21, 738/728=19...(13) HA GLN 101 - HB3 PRO 98 far 0 58 0 - 6.4-8.8 HA GLN 101 - HB3 PRO 398 far 0 58 0 - 6.8-81.9 HD3 PRO 109 - HB VAL 404 far 0 83 0 - 7.9-67.4 HA GLN 101 - HB VAL 404 far 0 87 0 - 7.9-71.6 HD3 PRO 109 - HB3 PRO 398 far 0 55 0 - 8.6-74.9 HD3 PRO 109 - HB3 PRO 98 far 0 55 0 - 9.7-18.1 Violated in 4 structures by 0.08 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 2 out of 30 assignments used, quality = 0.71: HB3 LEU 96 + HG2 GLN 101 OK 57 62 93 100 1.5-5.5 ~4090=24, 3512/2.9=23, ~4092=23, 3335/3.9=22...(37) QG2 ILE 100 + HG2 GLN 101 OK 33 64 60 87 3.4-6.8 1677/4.9=25, 1609/3324=16, 3517/2.9=16, 1675/3.4=15...(22) QD1 LEU 93 - QG GLN 105 poor 19 68 28 - 1.8-10.6 QD1 ILE 100 - HG2 GLN 101 poor 10 34 30 - 3.0-7.8 QD1 LEU 93 - HG2 GLN 101 far 5 39 13 - 3.0-9.5 QG2 ILE 100 - HG2 GLN 401 far 3 64 5 - 1.9-46.5 HB3 LEU 96 - HG2 GLN 401 far 3 62 5 - 4.4-77.0 QG2 ILE 100 - QG GLN 405 far 2 98 3 - 4.5-29.2 QG2 ILE 100 - QG GLN 105 far 2 98 3 - 4.7-8.6 HB3 LEU 96 - QG GLN 405 far 2 97 3 - 4.7-55.9 QD1 ILE 100 - HG2 GLN 401 far 2 34 5 - 1.6-48.0 QD1 LEU 93 - QG GLN 405 far 2 68 3 - 4.3-26.5 QD2 LEU 118 - HG2 GLN 401 far 2 66 3 - 4.7-40.8 QD1 LEU 93 - HG2 GLN 401 far 1 39 3 - 3.2-43.8 QD1 ILE 100 - QG GLN 405 far 0 60 0 - 5.0-31.4 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 5.1-9.4 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 5.3-10.9 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 5.3-9.2 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 5.5-10.3 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 5.6-10.0 QD1 LEU 118 - QG GLN 405 far 0 76 0 - 6.4-26.3 QD2 LEU 118 - QG GLN 405 far 0 99 0 - 6.5-24.2 QD1 LEU 118 - HG2 GLN 401 far 0 44 0 - 6.6-43.3 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 6.7-10.8 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 7.5-16.0 QG2 VAL 77 - QG GLN 105 far 0 76 0 - 8.3-26.5 QG1 VAL 88 - QG GLN 405 far 0 100 0 - 8.6-23.8 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 9.0-14.4 QD2 LEU 86 - QG GLN 105 far 0 85 0 - 9.2-18.6 QG1 VAL 77 - QG GLN 405 far 0 99 0 - 9.7-16.4 Violated in 3 structures by 0.11 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 1 out of 15 assignments used, quality = 0.58: QQG VAL 104 + QB GLN 105 OK 58 60 100 96 3.0-4.6 3.6/1216=52, 4.6=41, 2.9/3604=41, ~3577=24...(15) QG2 ILE 100 - QB GLN 405 far 2 100 3 - 4.3-30.3 QG2 ILE 100 - QB GLN 105 far 2 100 3 - 4.9-8.5 QD2 LEU 118 - QB GLN 105 far 2 93 3 - 4.7-9.5 QQG VAL 104 - QB GLN 405 far 2 60 3 - 3.7-13.5 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 5.0-8.8 QD1 ILE 100 - QB GLN 405 far 0 81 0 - 6.4-32.2 QD2 LEU 118 - QB GLN 405 far 0 93 0 - 6.4-25.7 HB3 LEU 96 - QB GLN 405 far 0 85 0 - 6.5-54.6 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 6.7-10.8 QG2 VAL 77 - QB GLN 105 far 0 92 0 - 8.9-25.8 QG1 VAL 88 - QB GLN 105 far 0 99 0 - 8.9-15.1 QG1 VAL 77 - QB GLN 405 far 0 100 0 - 9.9-16.6 QG1 VAL 77 - QB GLN 105 far 0 100 0 - 9.9-28.0 QG1 VAL 88 - QB GLN 405 far 0 99 0 - 9.9-22.8 Violated in 19 structures by 0.32 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 12 assignments used, quality = 0.99: QQG VAL 104 + HA GLN 105 OK 99 100 100 99 2.7-4.0 1219/3.0=59, 4.3=55, 3595/2.5=33, ~3577=29...(19) QQG VAL 104 - HA GLN 405 far 2 100 3 - 2.8-26.7 QD1 LEU 122 - HA GLN 105 far 2 100 3 - 4.1-11.3 QD2 LEU 122 - HA GLN 405 far 2 100 3 - 4.7-46.8 QD1 ILE 100 - HA GLN 105 far 2 98 3 - 4.8-10.5 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 5.3-10.5 QG2 ILE 100 - HA GLN 405 far 0 60 0 - 5.7-45.0 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 5.8-13.0 QD1 LEU 122 - HA GLN 405 far 0 100 0 - 5.9-44.6 QD1 ILE 100 - HA GLN 405 far 0 98 0 - 7.0-46.6 QG2 VAL 77 - HA GLN 105 far 0 92 0 - 7.7-29.6 QD2 LEU 86 - HA GLN 105 far 0 85 0 - 9.9-20.6 Violated in 2 structures by 0.03 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 - 8.1-72.1 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 2.1-2.5 3.2=100 H GLN 105 - QB GLN 405 far 0 99 0 - 6.2-55.2 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 89 100 100 4.2-4.9 494/1216=79, 2.9/3600=77, ~3601=39, 6.2=32...(14) H GLY 121 - QB GLN 105 far 2 89 3 - 4.6-14.1 H VAL 104 - QB GLN 405 far 2 89 3 - 5.7-55.2 H ARG 124 - QB GLN 405 far 0 85 0 - 7.8-59.8 H ARG 124 - QB GLN 105 far 0 85 0 - 7.9-15.2 H GLY 121 - QB GLN 405 far 0 89 0 - 9.7-55.7 Violated in 19 structures by 0.33 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 2.0-3.9 1215=97, 1216/2.1=85, 3.0/460=64, 1219/5.4=28...(12) H GLN 105 - HG2 GLN 101 far 6 65 10 - 4.1-8.9 H GLN 105 - HG2 GLN 401 far 0 65 0 - 5.9-74.2 H GLN 105 - QG GLN 405 far 0 99 0 - 8.0-53.4 Violated in 3 structures by 0.03 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 4.96 A): 1 out of 17 assignments used, quality = 0.85: QG GLN 105 + QA GLY 106 OK 85 87 100 98 2.8-5.3 5.3=80, 1215/5.3=56, 460/4.5=53, 2.1/461=29...(6) QG GLN 105 - QA GLY 121 far 4 55 8 - 3.7-14.0 HG2 GLN 101 - QA GLY 121 far 0 67 0 - 6.7-15.1 HG2 GLU 114 - QA GLY 421 far 0 67 0 - 7.0-47.6 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 7.2-15.1 HG2 GLU 114 - QA GLY 121 far 0 67 0 - 7.8-12.7 HB2 PRO 58 - QA GLY 421 far 0 64 0 - 7.9-49.0 HB2 PRO 98 - QA GLY 406 far 0 89 0 - 8.0-54.6 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 8.0-12.0 HG2 GLU 114 - QA GLY 106 far 0 99 0 - 8.2-13.3 QG GLN 105 - QA GLY 421 far 0 55 0 - 8.4-38.6 HG2 GLU 114 - QA GLY 406 far 0 99 0 - 8.7-46.3 QG GLN 105 - QA GLY 406 far 0 87 0 - 8.8-33.4 HG2 GLN 101 - QA GLY 421 far 0 67 0 - 9.0-54.8 HG2 GLN 101 - QA GLY 406 far 0 99 0 - 9.4-51.7 HG2 GLU 85 - QA GLY 106 far 0 99 0 - 9.5-23.9 HB2 PRO 98 - QA GLY 121 far 0 56 0 - 9.9-16.5 Violated in 16 structures by 0.18 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 2 out of 28 assignments used, quality = 0.80: HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.6-5.3 4003=99, 1324/2.5=94, 563/4.3=71, ~3995=67...(22) HG LEU 118 + QA GLY 121 OK 35 69 60 85 5.8-7.0 1318/2.5=37, 3943/7.4=27, ~3907=24, ~3909=23...(7) HB3 ARG 103 - QA GLY 106 poor 14 73 28 70 5.6-8.6 ~530=36, 4.8/3609=20, 8.6/3606=18, 3567/7.9=14...(6) HB VAL 104 - QA GLY 106 far 9 71 13 - 5.9-7.4 HB3 GLN 101 - QA GLY 121 far 5 65 8 - 4.9-14.5 HB3 GLU 125 - QA GLY 121 lone 4 69 58 11 2.0-10.5 1337/8.3=9, 563/4.3=1 HB3 ARG 103 - QA GLY 121 far 3 44 8 - 3.5-10.7 HB VAL 104 - QA GLY 121 far 3 43 8 - 2.7-11.7 HG LEU 118 - QA GLY 406 far 2 99 3 - 5.5-51.6 HG LEU 122 - QA GLY 106 far 2 99 3 - 6.2-14.4 HB2 LEU 93 - QA GLY 406 far 2 97 3 - 5.9-46.2 HB2 LEU 93 - QA GLY 106 far 2 97 3 - 6.4-14.6 HG LEU 118 - QA GLY 421 far 2 69 3 - 2.2-52.8 HB VAL 104 - QA GLY 421 far 1 43 3 - 5.1-52.8 HB2 LEU 93 - QA GLY 121 far 0 65 0 - 6.4-15.4 HG LEU 122 - QA GLY 421 far 0 69 0 - 6.7-57.5 HB3 ARG 103 - QA GLY 421 far 0 44 0 - 6.8-56.6 HB3 GLU 125 - QA GLY 406 far 0 100 0 - 6.9-58.3 HG LEU 118 - QA GLY 106 far 0 99 0 - 7.0-10.9 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 7.2-10.6 HB3 ARG 103 - QA GLY 406 far 0 73 0 - 8.1-54.7 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 8.8-18.7 HB3 GLU 113 - QA GLY 421 far 0 48 0 - 9.0-44.9 HB3 GLN 101 - QA GLY 421 far 0 65 0 - 9.0-54.4 HB3 GLN 101 - QA GLY 406 far 0 97 0 - 9.1-50.5 HB3 GLU 81 - QA GLY 106 far 0 100 0 - 9.1-25.5 HB VAL 104 - QA GLY 406 far 0 71 0 - 9.3-49.5 HB3 GLU 125 - QA GLY 421 far 0 69 0 - 9.6-59.4 Violated in 14 structures by 0.11 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.33 A): 1 out of 11 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.4-5.7 5.4=97, 1327/2.5=94, ~1326=87, 3.0/4003=84...(20) HB3 LEU 122 - QA GLY 106 far 4 78 5 - 5.9-12.3 HG12 ILE 100 - QA GLY 121 far 2 61 3 - 6.3-12.4 HB3 LEU 122 - QA GLY 421 far 0 48 0 - 8.0-58.8 QG ARG 74 - QA GLY 106 far 0 100 0 - 8.1-30.0 QB ALA 95 - QA GLY 406 far 0 81 0 - 8.2-21.8 HB3 LEU 122 - QA GLY 406 far 0 78 0 - 8.3-56.8 QG ARG 48 - QA GLY 406 far 0 65 0 - 9.5-24.7 QG ARG 48 - QA GLY 121 far 0 39 0 - 9.5-22.0 QB ALA 95 - QA GLY 121 far 0 50 0 - 9.6-14.0 HG12 ILE 100 - QA GLY 106 far 0 93 0 - 9.9-14.5 Violated in 20 structures by 0.21 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 3 out of 26 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 3.5-5.2 ~1234=78, 5.6=77, 3601/4.5=67, 1219/5.3=62...(19) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 2.8-5.5 3995/2.5=93, 2.1/4003=91, 5.5=81, ~1324=79...(27) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 3.9-5.7 2.1/4003=91, 3991/2.5=88, 5.5=81, ~1324=79...(27) QD1 ILE 100 - QA GLY 121 poor 19 70 28 - 3.9-10.8 QG2 ILE 100 - QA GLY 121 poor 15 55 28 - 5.5-8.8 QQG VAL 104 - QA GLY 121 far 10 65 15 - 1.8-9.1 QD1 LEU 122 - QA GLY 106 far 9 95 10 - 4.6-11.2 QD2 LEU 122 - QA GLY 106 far 5 93 5 - 4.6-12.1 QQG VAL 104 - QA GLY 421 far 3 65 5 - 4.3-13.0 QD1 LEU 122 - QA GLY 421 far 3 62 5 - 6.0-30.6 QG2 VAL 77 - QA GLY 106 far 2 100 3 - 6.5-29.0 QQG VAL 104 - QA GLY 406 far 2 97 3 - 5.6-10.6 QD2 LEU 122 - QA GLY 421 far 2 61 3 - 4.5-32.7 QG2 ILE 100 - QA GLY 421 far 1 55 3 - 6.3-28.4 QG1 VAL 77 - QA GLY 106 far 0 81 0 - 6.8-31.0 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 6.8-11.6 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 7.0-10.1 QG2 ILE 100 - QA GLY 406 far 0 87 0 - 7.2-27.0 QD2 LEU 122 - QA GLY 406 far 0 93 0 - 7.7-32.1 QD1 ILE 100 - QA GLY 406 far 0 100 0 - 8.4-29.5 QD1 ILE 100 - QA GLY 421 far 0 70 0 - 8.4-30.6 QD1 LEU 122 - QA GLY 406 far 0 95 0 - 8.7-29.8 QG1 VAL 88 - QA GLY 121 far 0 43 0 - 8.8-13.5 QD2 LEU 86 - QA GLY 106 far 0 99 0 - 9.2-20.3 QG1 VAL 88 - QA GLY 106 far 0 71 0 - 9.7-18.6 QG1 VAL 77 - QA GLY 406 far 0 81 0 - 10.0-15.3 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 3 assignments used, quality = 0.00: HA PRO 97 + QA GLY 406 far 0 76 0 - 6.8-52.6 HA HIS 51 + QA GLY 406 far 0 87 0 - 8.2-47.2 HA PRO 97 + QA GLY 121 far 0 46 0 - 9.6-15.0 Violated in 20 structures by 8.87 A. Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 12 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.5-2.9 2.5=100 HE21 GLN 107 + QA GLY 106 OK 71 87 85 97 2.7-6.3 ~1232=48, 506=43, 1.7/503=43, 508/4.3=30...(14) H GLN 107 - QA GLY 121 far 2 69 3 - 3.5-12.8 H SER 111 - QA GLY 421 far 2 61 3 - 5.4-48.6 HE21 GLN 107 - QA GLY 121 far 1 55 3 - 2.7-13.9 H GLN 107 - QA GLY 421 far 0 69 0 - 6.0-54.8 HE21 GLN 107 - QA GLY 421 far 0 55 0 - 7.2-56.7 HE21 GLN 107 - QA GLY 406 far 0 87 0 - 8.0-53.3 H SER 111 - QA GLY 406 far 0 93 0 - 8.9-45.7 H SER 111 - QA GLY 106 far 0 93 0 - 8.9-11.6 H GLN 107 - QA GLY 406 far 0 99 0 - 9.5-52.4 H SER 111 - QA GLY 121 far 0 61 0 - 9.9-12.8 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 7 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 106 far 0 100 0 - 7.4-13.3 HE21 GLN 101 - QA GLY 121 far 0 37 0 - 7.5-14.7 H LEU 122 - QA GLY 421 far 0 70 0 - 8.1-56.7 HE21 GLN 101 - QA GLY 421 far 0 37 0 - 8.2-57.7 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 8.3-13.9 H LEU 122 - QA GLY 406 far 0 100 0 - 8.7-56.5 Violated in 0 structures by 0.00 A. Peak 3613 from c13no.peaks (7.97, 3.95, 46.37 ppm; 3.65 A): 1 out of 16 assignments used, quality = 0.66: H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.2 2.5=100 H ARG 124 - QA GLY 121 poor 16 39 80 51 3.2-6.9 591/5.9=14, 1337/4003=12, 7.6/3608=11, 3079/5.5=10...(7) H VAL 104 - QA GLY 121 far 2 66 3 - 2.8-11.3 H ALA 115 - QA GLY 421 far 1 37 3 - 4.6-49.0 H VAL 104 - QA GLY 106 far 0 98 0 - 5.7-6.8 H VAL 104 - QA GLY 421 far 0 66 0 - 6.0-55.0 H GLY 121 - QA GLY 106 far 0 98 0 - 6.2-14.0 H ARG 124 - QA GLY 406 far 0 65 0 - 6.4-59.3 H GLY 121 - QA GLY 421 far 0 66 0 - 7.5-54.9 H ARG 124 - QA GLY 421 far 0 39 0 - 7.9-59.2 H ALA 115 - QA GLY 121 far 0 37 0 - 8.7-10.2 H ALA 115 - QA GLY 406 far 0 63 0 - 9.1-47.9 H GLY 121 - QA GLY 406 far 0 98 0 - 9.2-55.3 H ARG 124 - QA GLY 106 far 0 65 0 - 9.2-15.9 H ALA 115 - QA GLY 106 far 0 63 0 - 9.3-12.5 H VAL 104 - QA GLY 406 far 0 98 0 - 9.9-51.8 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 4.1-4.7 597/2.5=96, 594/2.5=79, 5.5=74, 1494/5.4=56...(14) H ASP 120 - QA GLY 421 far 0 66 0 - 6.9-53.3 H ASP 120 - QA GLY 106 far 0 98 0 - 8.3-14.3 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 13 assignments used, quality = 0.99: QD1 LEU 118 + QB GLN 107 OK 92 99 93 100 1.6-6.2 3935=99, 2.1/3933=70, 3936/2.1=66, ~3934=39...(20) QD2 LEU 118 + QB GLN 107 OK 85 97 88 100 1.7-6.6 3933=97, 2.1/3935=74, 3934/2.1=64, ~3936=39...(18) QD1 LEU 93 - QB GLN 107 far 15 97 15 - 3.5-13.0 QD1 LEU 118 - QB GLN 407 far 2 99 3 - 4.0-24.6 QD2 LEU 118 - QB GLN 407 far 2 97 3 - 4.1-24.2 QD1 LEU 93 - QB GLN 407 far 2 97 3 - 5.1-20.7 QG2 ILE 100 - QB GLN 107 far 2 71 3 - 5.0-10.9 QG1 VAL 88 - QB GLN 107 far 0 87 0 - 6.8-19.7 QG1 VAL 77 - QB GLN 107 far 0 78 0 - 7.5-29.1 QG2 ILE 100 - QB GLN 407 far 0 71 0 - 7.8-25.5 QG1 VAL 77 - QB GLN 407 far 0 78 0 - 8.2-15.2 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 8.4-13.6 QG1 VAL 88 - QB GLN 407 far 0 87 0 - 9.5-17.9 Violated in 2 structures by 0.11 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.69: HD3 PRO 109 + QB GLN 107 OK 69 73 100 95 1.6-5.5 529/3.2=67, 6.9=34, 3.8/468=34, 3670/3933=24...(9) HD3 PRO 109 - QB GLN 407 far 0 73 0 - 9.0-48.0 Violated in 2 structures by 0.07 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 2 out of 36 assignments used, quality = 0.52: QQG VAL 104 + HA ARG 108 OK 38 57 75 88 1.7-6.8 3645/3.0=41, 3629/3.4=36, 3639/3635=33, 3640/3636=23...(12) QQG VAL 104 + HA GLN 107 OK 23 98 28 86 2.8-6.3 ~1234=26, 1235/2.9=21, ~528=19, 3629/5.7=17...(17) QG2 VAL 77 - HA ARG 108 far 1 60 3 - 4.0-29.6 QD1 LEU 122 - HA ARG 108 far 1 54 3 - 3.4-12.8 QG2 ILE 100 - HA ARG 108 far 0 45 0 - 4.7-13.6 QG1 VAL 88 - HA ALA 61 far 0 62 0 - 5.1-8.3 QG1 VAL 77 - HA ARG 108 far 0 41 0 - 5.4-32.0 QG1 VAL 77 - HA ARG 408 far 0 41 0 - 5.6-26.5 QD2 LEU 122 - HA ARG 108 far 0 53 0 - 5.8-14.4 QD1 ILE 100 - HA ARG 108 far 0 61 0 - 6.0-13.0 QG1 VAL 88 - HA ARG 108 far 0 34 0 - 6.1-20.0 QQG VAL 104 - HA ARG 408 far 0 57 0 - 6.2-24.6 QD2 LEU 122 - HA ARG 408 far 0 53 0 - 6.4-44.0 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 6.5-11.4 QD2 LEU 86 - HA ARG 108 far 0 57 0 - 6.7-21.9 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 6.9-12.5 QD1 ILE 100 - HA GLN 107 far 0 100 0 - 7.0-12.6 QD2 LEU 122 - HA GLN 407 far 0 95 0 - 7.1-45.6 QQG VAL 104 - HA GLN 407 far 0 98 0 - 7.2-21.8 QG2 VAL 77 - HA GLN 107 far 0 100 0 - 7.3-29.4 QG2 VAL 77 - HA ARG 408 far 0 60 0 - 7.4-25.8 QG1 VAL 88 - HA GLN 107 far 0 68 0 - 7.5-20.4 QG1 VAL 77 - HA GLN 107 far 0 78 0 - 7.6-31.4 QD2 LEU 122 - HA GLN 107 far 0 95 0 - 7.8-12.5 QG2 ILE 100 - HA ALA 61 far 0 78 0 - 7.9-14.1 QD1 ILE 100 - HA ALA 61 far 0 96 0 - 8.4-16.2 QD1 LEU 122 - HA GLN 407 far 0 96 0 - 8.4-43.1 QG2 ILE 100 - HA ARG 408 far 0 45 0 - 8.6-43.1 QD1 LEU 122 - HA ARG 408 far 0 54 0 - 8.7-41.8 QG1 VAL 77 - HA GLN 407 far 0 78 0 - 9.0-28.4 QG2 ILE 100 - HA ALA 361 far 0 78 0 - 9.0-42.0 QQG VAL 104 - HA ALA 61 far 0 93 0 - 9.2-15.3 QG1 VAL 88 - HA GLN 407 far 0 68 0 - 9.4-31.5 QG2 ILE 100 - HA GLN 407 far 0 85 0 - 9.8-40.0 QG1 VAL 88 - HA ARG 408 far 0 34 0 - 9.9-34.5 QD1 ILE 100 - HA ALA 361 far 0 96 0 - 9.9-43.6 Violated in 11 structures by 0.43 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 13 assignments used, quality = 0.96: QD1 LEU 118 + QG GLN 107 OK 81 99 83 100 1.7-6.5 3936=69, 3935/2.1=62, 2.1/3934=54, ~3933=33...(19) QD2 LEU 118 + QG GLN 107 OK 77 97 80 99 1.8-7.5 3934=67, 3933/2.1=57, 2.1/3936=55, ~3935=34...(17) QD1 LEU 93 - QG GLN 107 far 10 97 10 - 1.8-13.7 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 5.0-10.3 QD2 LEU 118 - QG GLN 407 far 0 97 0 - 5.1-23.3 QD1 LEU 118 - QG GLN 407 far 0 99 0 - 5.1-23.8 QG1 VAL 88 - QG GLN 107 far 0 87 0 - 5.9-20.4 QD1 LEU 93 - QG GLN 407 far 0 97 0 - 6.4-21.4 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 6.6-13.6 QG2 ILE 100 - QG GLN 407 far 0 71 0 - 7.4-24.6 QG1 VAL 77 - QG GLN 407 far 0 78 0 - 7.6-15.9 QG1 VAL 77 - QG GLN 107 far 0 78 0 - 7.8-30.1 HB3 LEU 96 - QG GLN 407 far 0 100 0 - 9.2-47.7 Violated in 9 structures by 0.32 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 far 6 63 10 - 3.5-12.3 QD1 LEU 96 + QG GLN 407 far 0 63 0 - 6.6-22.7 Violated in 20 structures by 3.15 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 5 assignments used, quality = 0.00: HD3 PRO 75 + HA ARG 108 far 0 55 0 - 6.7-33.8 QD ARG 124 + HA GLN 407 far 0 69 0 - 7.7-57.3 QD ARG 124 + HA ARG 408 far 0 49 0 - 8.2-53.9 QD ARG 124 + HA GLN 107 far 0 69 0 - 9.0-18.4 QD ARG 74 + HA ARG 108 far 0 74 0 - 9.8-33.9 Violated in 20 structures by 9.85 A. Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-3.4 3.2=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.7-4.2 4.0=100 H SER 111 - QB GLN 107 far 5 95 5 - 5.2-8.6 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 5 assignments used, quality = 0.47: H LEU 118 + QB GLN 107 OK 47 89 60 88 3.9-10.3 3921/3935=72, 4.8/3933=57 H LEU 118 - QB GLN 407 far 2 89 3 - 4.7-50.6 H GLU 114 - QB GLN 107 far 2 81 3 - 5.8-10.3 H GLU 85 - QB GLN 107 far 0 78 0 - 8.6-24.7 H GLU 114 - QB GLN 407 far 0 81 0 - 9.8-45.1 Violated in 19 structures by 1.44 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 3 out of 9 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.3-2.9 2.9=100 HE21 GLN 107 + HA GLN 107 OK 65 85 90 85 2.4-5.4 508=36, 1.7/504=29, ~1232=29, 506/4.3=16...(13) H GLN 107 + HA ARG 108 OK 45 60 80 95 3.9-5.6 491/3.0=59, 529/3.8=38, 525=28, 3.2/468=25...(14) HE21 GLN 107 - HA ARG 108 poor 12 45 28 - 2.4-8.5 H SER 111 - HA ARG 108 far 4 53 8 - 4.1-8.3 H SER 111 - HA GLN 107 far 0 95 0 - 6.1-10.7 H GLN 107 - HA ARG 408 far 0 60 0 - 7.6-66.2 H SER 111 - HA ARG 408 far 0 53 0 - 9.6-63.9 HE21 GLN 107 - HA ARG 408 far 0 45 0 - 9.7-66.4 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.2-3.5 2.3=100 H GLN 107 + QG GLN 107 OK 94 95 100 99 2.1-4.1 1232=94, 491/4.4=36, 528/3588=24, ~508=18...(17) H SER 111 - QG GLN 107 far 0 81 0 - 5.9-10.1 Violated in 0 structures by 0.00 A. Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 0 out of 1 assignment used, quality = 0.00: H GLU 85 + QG GLN 107 far 0 100 0 - 7.8-25.7 Violated in 20 structures by 12.16 A. Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 1 assignment used, quality = 0.00: H TYR 52 + QG GLN 407 far 0 63 0 - 5.9-45.9 Violated in 20 structures by 102.40 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 2.1-3.5 3.5=100 H PHE 47 - HG3 GLN 64 far 0 97 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 4 assignments used, quality = 0.00: H GLY 57 + HG3 GLN 64 far 0 99 0 - 7.5-9.7 HE21 GLN 59 + HG3 GLN 64 far 0 100 0 - 7.9-12.9 H ALA 95 + HG3 GLN 64 far 0 99 0 - 8.5-12.0 H PHE 47 + HG3 GLN 64 far 0 63 0 - 8.5-12.4 Violated in 20 structures by 3.99 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 1 out of 16 assignments used, quality = 0.69: QQG VAL 104 + QG ARG 108 OK 69 96 73 100 2.1-6.5 3639/2.5=78, 3640/2.5=68, 3645/2.5=66, 3634/3.4=44...(13) QG1 VAL 77 - QG ARG 108 far 13 85 15 - 4.2-30.2 QG2 VAL 77 - QG ARG 108 far 7 100 8 - 2.2-28.0 QD1 ILE 100 - QG ARG 108 far 2 100 3 - 4.4-13.8 QD2 LEU 86 - QG ARG 108 far 2 99 3 - 5.2-21.1 QQG VAL 104 - QG ARG 408 far 2 96 3 - 4.4-10.2 QD1 LEU 122 - QG ARG 108 far 2 92 3 - 3.0-12.7 QG2 ILE 100 - QG ARG 108 far 2 90 3 - 3.3-13.1 QD2 LEU 122 - QG ARG 108 far 2 90 3 - 4.5-14.2 QG1 VAL 77 - QG ARG 408 far 2 85 3 - 4.6-12.7 QD2 LEU 122 - QG ARG 408 far 0 90 0 - 5.5-28.2 QG2 VAL 77 - QG ARG 408 far 0 100 0 - 6.5-12.8 QG1 VAL 88 - QG ARG 108 far 0 76 0 - 6.6-19.0 QD1 LEU 122 - QG ARG 408 far 0 92 0 - 7.6-27.9 QG2 ILE 100 - QG ARG 408 far 0 90 0 - 8.6-26.6 Violated in 17 structures by 1.12 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 70 - QG ARG 108 far 0 89 0 - 6.9-30.2 HD3 ARG 108 - QG ARG 408 far 0 100 0 - 9.4-49.1 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 4 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 6 76 8 - 3.2-12.1 QD ARG 103 - QG ARG 408 far 0 76 0 - 5.2-34.5 HD2 ARG 108 - QG ARG 408 far 0 100 0 - 9.6-49.7 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 14 assignments used, quality = 0.45: HA GLN 105 + QG ARG 108 OK 45 87 53 99 3.1-9.3 3638/2.5=80, 3637/2.5=71, 4.3/3629=50, 500/4.3=46...(7) HD2 PRO 75 - QG ARG 108 far 5 99 5 - 4.7-32.5 HA PRO 112 - QG ARG 108 far 2 96 3 - 5.6-12.2 QA GLY 121 - QG ARG 108 far 2 92 3 - 5.1-14.3 QA GLY 121 - QG ARG 408 far 2 92 3 - 5.6-33.5 HA GLN 105 - QG ARG 408 far 2 87 3 - 2.1-49.2 HA ILE 100 - QG ARG 108 far 2 85 3 - 3.8-14.3 QA GLY 127 - QG ARG 408 far 0 73 0 - 5.8-35.2 HB3 SER 79 - QG ARG 108 far 0 100 0 - 6.1-29.1 HB3 SER 111 - QG ARG 108 far 0 100 0 - 6.3-11.9 QA GLY 127 - QG ARG 108 far 0 73 0 - 6.4-22.1 HA GLN 91 - QG ARG 108 far 0 78 0 - 8.3-19.9 HA PHE 92 - QG ARG 108 far 0 100 0 - 8.5-19.1 HB3 SER 111 - QG ARG 408 far 0 100 0 - 8.9-44.8 Violated in 19 structures by 2.05 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 2 out of 9 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.0-3.2 3.4=100 HA GLN 107 + QG ARG 108 OK 37 97 45 86 3.1-6.1 5.7=31, 3648/2.5=26, 3647/2.5=23, 3617/3629=20...(13) HA ARG 123 - QG ARG 408 far 2 97 3 - 4.4-54.8 HA LEU 122 - QG ARG 108 far 0 99 0 - 5.5-16.3 HB2 SER 111 - QG ARG 108 far 0 99 0 - 5.7-11.8 HA LEU 122 - QG ARG 408 far 0 99 0 - 7.4-51.1 HA GLN 107 - QG ARG 408 far 0 97 0 - 7.9-47.3 HA ARG 123 - QG ARG 108 far 0 97 0 - 8.3-18.7 HA ARG 108 - QG ARG 408 far 0 100 0 - 8.5-49.8 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 2 out of 36 assignments used, quality = 0.83: QQG VAL 104 + HA ARG 108 OK 78 96 85 96 1.7-6.8 3645/3.0=55, 3629/3.4=49, 3639/3635=45, 3640/1273=42...(12) QQG VAL 104 + HA GLN 107 OK 20 54 40 94 2.8-6.3 ~1234=36, 1235/2.9=30, ~528=27, 3629/5.7=24...(17) QD1 LEU 122 - HA ARG 108 far 7 92 8 - 3.4-12.8 QG2 VAL 77 - HA ARG 108 far 5 100 5 - 4.0-29.6 QG2 ILE 100 - HA ARG 108 far 2 90 3 - 4.7-13.6 QG1 VAL 88 - HA ALA 61 far 1 49 3 - 5.1-8.3 QG1 VAL 77 - HA ARG 108 far 0 85 0 - 5.4-32.0 QG1 VAL 77 - HA ARG 408 far 0 85 0 - 5.6-26.5 QD2 LEU 122 - HA ARG 108 far 0 90 0 - 5.8-14.4 QD1 ILE 100 - HA ARG 108 far 0 100 0 - 6.0-13.0 QG1 VAL 88 - HA ARG 108 far 0 76 0 - 6.1-20.0 QQG VAL 104 - HA ARG 408 far 0 96 0 - 6.2-24.6 QD2 LEU 122 - HA ARG 408 far 0 90 0 - 6.4-44.0 QD1 LEU 122 - HA GLN 107 far 0 51 0 - 6.5-11.4 QD2 LEU 86 - HA ARG 108 far 0 99 0 - 6.7-21.9 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 6.9-12.5 QD1 ILE 100 - HA GLN 107 far 0 60 0 - 7.0-12.6 QD2 LEU 122 - HA GLN 407 far 0 49 0 - 7.1-45.6 QQG VAL 104 - HA GLN 407 far 0 54 0 - 7.2-21.8 QG2 VAL 77 - HA GLN 107 far 0 61 0 - 7.3-29.4 QG2 VAL 77 - HA ARG 408 far 0 100 0 - 7.4-25.8 QG1 VAL 88 - HA GLN 107 far 0 39 0 - 7.5-20.4 QG1 VAL 77 - HA GLN 107 far 0 45 0 - 7.6-31.4 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 7.8-12.5 QG2 ILE 100 - HA ALA 61 far 0 62 0 - 7.9-14.1 QD1 ILE 100 - HA ALA 61 far 0 74 0 - 8.4-16.2 QD1 LEU 122 - HA GLN 407 far 0 51 0 - 8.4-43.1 QG2 ILE 100 - HA ARG 408 far 0 90 0 - 8.6-43.1 QD1 LEU 122 - HA ARG 408 far 0 92 0 - 8.7-41.8 QG1 VAL 77 - HA GLN 407 far 0 45 0 - 9.0-28.4 QG2 ILE 100 - HA ALA 361 far 0 62 0 - 9.0-42.0 QQG VAL 104 - HA ALA 61 far 0 67 0 - 9.2-15.3 QG1 VAL 88 - HA GLN 407 far 0 39 0 - 9.4-31.5 QG2 ILE 100 - HA GLN 407 far 0 49 0 - 9.8-40.0 QG1 VAL 88 - HA ARG 408 far 0 76 0 - 9.9-34.5 QD1 ILE 100 - HA ALA 361 far 0 74 0 - 9.9-43.6 Violated in 8 structures by 0.20 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.94: HA ARG 108 + HD2 ARG 108 OK 94 100 100 94 1.8-4.3 1273/1.8=66, 1274=50, 3634/3639=44, ~3643=23...(7) HA GLN 107 - HD2 ARG 108 poor 15 97 23 68 3.4-7.8 5.4/1274=22, 3648/3.5=21, 3647/3.5=18, 3633/2.5=17...(6) HA LEU 122 - HD2 ARG 108 far 2 99 3 - 4.4-19.0 HA ARG 123 - HD2 ARG 408 far 0 97 0 - 6.5-74.6 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 6.9-13.8 HA ARG 123 - HD2 ARG 108 far 0 97 0 - 7.5-21.8 HA LEU 122 - HD2 ARG 408 far 0 99 0 - 9.8-70.4 Violated in 5 structures by 0.08 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 2 out of 8 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 1.8-4.6 1273=100, 3635/1.8=75, 3634/3640=48, 3.0/3643=45...(6) HA GLN 107 + HD3 ARG 108 OK 27 97 33 86 2.6-8.0 5.4/1273=36, 3648/3.5=25, 3617/3640=25, 3647/3.5=23...(8) HA LEU 122 - HD3 ARG 108 far 2 99 3 - 4.9-19.4 HA ARG 123 - HD3 ARG 408 far 0 97 0 - 6.0-73.2 HA ARG 123 - HD3 ARG 108 far 0 97 0 - 6.9-21.6 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 7.1-13.9 HA LEU 122 - HD3 ARG 408 far 0 99 0 - 8.7-69.1 HA GLN 107 - HD3 ARG 408 far 0 97 0 - 9.3-64.7 Violated in 3 structures by 0.03 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 1 out of 13 assignments used, quality = 0.36: HA GLN 105 + HD3 ARG 108 OK 36 73 50 98 2.3-11.2 3638/1.8=86, 3632/2.5=59, 4.3/3640=46, 517/519=25 HD2 PRO 75 - HD3 ARG 108 far 5 100 5 - 4.1-36.2 HA ILE 100 - HD3 ARG 108 far 2 95 3 - 4.0-16.6 QA GLY 121 - HD3 ARG 108 far 2 81 3 - 4.8-17.5 HA GLN 105 - HD3 ARG 408 far 2 73 3 - 2.4-69.6 HA PRO 112 - HD3 ARG 108 far 0 87 0 - 5.8-13.9 QA GLY 121 - HD3 ARG 408 far 0 81 0 - 7.0-49.3 QA GLY 127 - HD3 ARG 408 far 0 57 0 - 7.1-50.9 HB3 SER 111 - HD3 ARG 108 far 0 100 0 - 7.6-13.0 HA GLN 91 - HD3 ARG 108 far 0 63 0 - 7.8-20.7 HB3 SER 79 - HD3 ARG 108 far 0 100 0 - 7.9-32.1 HA PHE 92 - HD3 ARG 108 far 0 100 0 - 8.2-20.7 QA GLY 127 - HD3 ARG 108 far 0 57 0 - 8.3-24.5 Violated in 16 structures by 2.68 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 1 out of 14 assignments used, quality = 0.28: HA GLN 105 + HD2 ARG 108 OK 28 73 43 89 3.4-10.8 3637/1.8=60, 3632/2.5=46, 4.3/3639=39, 500/6.2=17 HD2 PRO 75 - HD2 ARG 108 far 5 100 5 - 4.2-36.8 QA GLY 121 - HD2 ARG 108 far 2 81 3 - 5.0-16.7 HA GLN 105 - HD2 ARG 408 far 2 73 3 - 3.0-68.7 HA ILE 100 - HD2 ARG 108 far 0 95 0 - 5.5-16.3 HA PRO 112 - HD2 ARG 108 far 0 87 0 - 5.9-14.8 QA GLY 121 - HD2 ARG 408 far 0 81 0 - 7.4-50.4 HB3 SER 111 - HD2 ARG 108 far 0 100 0 - 7.7-13.5 QA GLY 127 - HD2 ARG 408 far 0 57 0 - 8.0-50.6 HA GLN 91 - HD2 ARG 108 far 0 63 0 - 8.2-21.6 HA PHE 92 - HD2 ARG 108 far 0 100 0 - 8.9-21.1 QA GLY 127 - HD2 ARG 108 far 0 57 0 - 9.1-23.3 HB3 SER 79 - HD2 ARG 108 far 0 100 0 - 9.2-33.1 HB3 SER 111 - HD2 ARG 408 far 0 100 0 - 9.3-62.6 Violated in 20 structures by 3.10 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 1 out of 16 assignments used, quality = 0.24: QQG VAL 104 + HD2 ARG 108 OK 24 96 28 92 1.7-7.8 3640/1.8=56, 3629/2.5=44, 3645/3.5=36, 4.3/3638=30...(7) QG2 VAL 77 - HD2 ARG 108 far 5 100 5 - 2.6-31.8 QG1 VAL 77 - HD2 ARG 108 far 4 85 5 - 3.6-34.2 QD2 LEU 86 - HD2 ARG 108 far 2 99 3 - 4.6-23.9 QQG VAL 104 - HD2 ARG 408 far 2 96 3 - 4.1-24.6 QD1 LEU 122 - HD2 ARG 108 far 2 92 3 - 2.4-14.6 QD2 LEU 122 - HD2 ARG 108 far 2 90 3 - 4.1-16.4 QG2 ILE 100 - HD2 ARG 108 far 2 90 3 - 4.5-14.7 QG1 VAL 77 - HD2 ARG 408 far 2 85 3 - 3.1-26.3 QD1 ILE 100 - HD2 ARG 108 far 0 100 0 - 5.0-14.9 QG2 VAL 77 - HD2 ARG 408 far 0 100 0 - 5.3-26.5 QD2 LEU 122 - HD2 ARG 408 far 0 90 0 - 6.7-43.6 QG1 VAL 88 - HD2 ARG 108 far 0 76 0 - 7.3-21.3 QD1 LEU 122 - HD2 ARG 408 far 0 92 0 - 8.7-41.7 QG2 ILE 100 - HD2 ARG 408 far 0 90 0 - 9.1-43.2 Violated in 18 structures by 2.07 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 1 out of 16 assignments used, quality = 0.69: QQG VAL 104 + HD3 ARG 108 OK 69 96 73 99 2.6-8.1 3639/1.8=86, 3629/2.5=59, 3645/3.5=48, 4.3/3637=37...(7) QG1 VAL 77 - HD3 ARG 108 far 15 85 18 - 2.6-33.2 QG2 VAL 77 - HD3 ARG 108 far 7 100 8 - 1.9-30.8 QG2 ILE 100 - HD3 ARG 108 far 5 90 5 - 3.8-14.0 QD1 ILE 100 - HD3 ARG 108 far 2 100 3 - 4.0-16.2 QQG VAL 104 - HD3 ARG 408 far 2 96 3 - 4.1-25.2 QD1 LEU 122 - HD3 ARG 108 far 2 92 3 - 2.0-13.9 QD2 LEU 122 - HD3 ARG 108 far 2 90 3 - 3.1-15.9 QG1 VAL 77 - HD3 ARG 408 far 2 85 3 - 3.7-27.4 QD2 LEU 86 - HD3 ARG 108 far 0 99 0 - 5.5-23.0 QG2 VAL 77 - HD3 ARG 408 far 0 100 0 - 5.5-27.5 QD2 LEU 122 - HD3 ARG 408 far 0 90 0 - 6.4-43.2 QG1 VAL 88 - HD3 ARG 108 far 0 76 0 - 8.1-20.2 QD1 LEU 122 - HD3 ARG 408 far 0 92 0 - 8.4-42.9 QG2 ILE 100 - HD3 ARG 408 far 0 90 0 - 9.6-43.8 Violated in 17 structures by 1.24 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.5-4.2 3.5=100 HD3 ARG 70 - HB3 ARG 108 far 0 89 0 - 9.9-35.5 Violated in 5 structures by 0.07 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 2.0-4.0 3.5=100 QD ARG 103 - HB3 ARG 108 far 4 76 5 - 4.4-11.8 QD ARG 103 - HB3 ARG 408 far 0 76 0 - 7.6-48.9 Violated in 3 structures by 0.03 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 100 100 100 100 2.3-4.0 3.5=100 HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-3.0 3.0=100 HD3 ARG 108 - HG2 ARG 70 far 0 79 0 - 9.0-32.1 HD3 ARG 70 - HB2 ARG 108 far 0 89 0 - 9.4-35.4 HD3 ARG 108 - HB2 ARG 408 far 0 100 0 - 9.7-65.6 Violated in 0 structures by 0.00 A. Peak 3644 from c13no.peaks (3.27, 1.76, 28.93 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: HD2 ARG 108 + HB2 ARG 108 OK 100 100 100 100 1.9-4.2 3.5=100 QD ARG 103 - HB2 ARG 108 far 2 60 3 - 3.3-12.3 QD ARG 103 - HB2 ARG 408 far 0 60 0 - 7.5-50.3 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 7.9-12.3 HD2 ARG 108 - HG2 ARG 70 far 0 79 0 - 9.5-32.6 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 9.5-16.0 HD2 ARG 108 - HB2 ARG 408 far 0 100 0 - 9.6-66.1 Violated in 9 structures by 0.07 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 1 out of 13 assignments used, quality = 0.44: QQG VAL 104 + HB3 ARG 108 OK 44 96 48 98 1.7-6.6 3629/2.5=62, 3639/3.5=60, 3640/3.5=53, 3634/3.0=47...(11) QG2 VAL 77 - HB3 ARG 108 far 5 100 5 - 4.2-30.5 QD1 ILE 100 - HB3 ARG 108 far 2 100 3 - 4.2-14.8 QQG VAL 104 - HB3 ARG 408 far 2 96 3 - 4.5-23.0 QD1 LEU 122 - HB3 ARG 108 far 2 92 3 - 2.0-13.2 QG2 ILE 100 - HB3 ARG 108 far 2 90 3 - 2.9-13.9 QD2 LEU 122 - HB3 ARG 108 far 2 90 3 - 4.6-14.7 QG1 VAL 77 - HB3 ARG 108 far 0 85 0 - 5.5-32.9 QG1 VAL 77 - HB3 ARG 408 far 0 85 0 - 5.9-26.0 QD2 LEU 86 - HB3 ARG 108 far 0 99 0 - 7.2-22.7 QG1 VAL 88 - HB3 ARG 108 far 0 76 0 - 8.1-21.1 QG2 VAL 77 - HB3 ARG 408 far 0 100 0 - 8.2-26.1 QD2 LEU 122 - HB3 ARG 408 far 0 90 0 - 8.2-44.9 Violated in 20 structures by 1.62 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 23 assignments used, quality = 0.00: QQG VAL 104 - HB2 ARG 108 poor 17 85 20 - 2.6-6.8 ?HB3 LEU 73 - HG2 ARG 70 poor 11 78 48 30 2.5-9.2 1004/3659=29 QD2 LEU 118 - HB2 ARG 108 far 9 73 13 - 2.1-7.5 QG2 VAL 77 - HB2 ARG 108 far 7 100 8 - 3.4-31.1 QG2 ILE 100 - HB2 ARG 108 far 2 98 3 - 3.0-14.2 QD1 ILE 100 - HB2 ARG 108 far 2 97 3 - 5.0-14.9 QG1 VAL 77 - HB2 ARG 108 far 2 96 3 - 4.2-33.4 QG1 VAL 77 - HB2 ARG 408 far 2 96 3 - 4.6-25.7 QQG VAL 104 - HB2 ARG 408 far 2 85 3 - 4.0-22.6 QD1 LEU 122 - HB2 ARG 108 far 2 78 3 - 3.4-12.7 QD2 LEU 118 - HB2 ARG 408 far 2 73 3 - 4.2-38.9 QG1 VAL 88 - HG2 ARG 70 far 2 66 3 - 4.0-9.9 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 5.6-9.7 QD2 LEU 122 - HB2 ARG 108 far 0 76 0 - 5.7-14.2 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 5.8-12.3 HB3 LEU 96 - HB2 ARG 108 far 0 60 0 - 6.7-16.3 QG2 VAL 77 - HB2 ARG 408 far 0 100 0 - 6.9-25.8 QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 7.3-14.2 QD2 LEU 122 - HB2 ARG 408 far 0 76 0 - 7.6-44.8 QQG VAL 104 - HG2 ARG 70 far 0 61 0 - 7.6-21.2 QD2 LEU 86 - HB2 ARG 108 far 0 100 0 - 7.8-23.2 QG1 VAL 88 - HB2 ARG 108 far 0 90 0 - 8.6-21.3 HB3 LEU 96 - HB2 ARG 408 far 0 60 0 - 9.4-67.1 Violated in 14 structures by 0.42 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 2 out of 8 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 107 + HB3 ARG 108 OK 74 97 85 90 3.8-5.9 3648/1.8=37, 6.2=34, 3617/3645=25, 3633/2.5=21...(12) HA LEU 122 - HB3 ARG 108 far 0 99 0 - 6.0-17.6 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 6.4-12.5 HA ARG 123 - HB3 ARG 408 far 0 97 0 - 7.4-76.1 HA ARG 123 - HB3 ARG 108 far 0 97 0 - 8.1-20.5 HA LEU 122 - HB3 ARG 408 far 0 99 0 - 9.1-71.9 HA GLN 107 - HB3 ARG 408 far 0 97 0 - 9.9-65.2 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 85 97 100 88 4.5-5.7 6.2=32, 3647/1.8=32, 3633/2.5=20, ~468=17...(14) HA ARG 123 - HB2 ARG 408 far 0 97 0 - 6.3-76.0 HB2 SER 111 - HG2 ARG 70 far 0 77 0 - 7.1-35.5 HB2 SER 111 - HB2 ARG 108 far 0 99 0 - 7.7-11.8 HA LEU 122 - HB2 ARG 108 far 0 99 0 - 7.7-17.0 HA LEU 122 - HB2 ARG 408 far 0 99 0 - 8.0-71.9 HA GLN 107 - HB2 ARG 408 far 0 97 0 - 8.2-65.0 HA ARG 108 - HB2 ARG 408 far 0 100 0 - 8.7-66.2 HA ARG 123 - HB2 ARG 108 far 0 97 0 - 9.7-20.0 HA ARG 108 - HG2 ARG 70 far 0 79 0 - 9.9-32.4 HB2 SER 111 - HG2 ARG 370 far 0 77 0 - 10.0-52.5 Violated in 0 structures by 0.00 A. Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A): 1 out of 6 assignments used, quality = 0.99: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.6-4.5 4.3=100 H ARG 78 - QG ARG 108 far 5 90 5 - 5.3-33.3 H ARG 124 - QG ARG 408 far 2 98 3 - 6.1-53.4 H ARG 124 - QG ARG 108 far 0 98 0 - 8.8-18.4 H ARG 108 - QG ARG 408 far 0 99 0 - 9.2-50.1 H ARG 78 - QG ARG 408 far 0 90 0 - 9.9-38.9 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 1 assignment used, quality = 0.00: H ARG 74 + QG ARG 108 far 0 100 0 - 7.5-31.8 Violated in 20 structures by 17.63 A. Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 + HD3 ARG 108 far 0 99 0 - 7.4-34.5 Violated in 20 structures by 18.93 A. Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 6 assignments used, quality = 0.00: H VAL 104 + HD3 ARG 108 far 8 85 10 - 4.8-12.8 H GLY 121 + HD3 ARG 108 far 4 85 5 - 5.9-18.0 H VAL 104 + HD3 ARG 408 far 0 85 0 - 6.5-71.7 H ARG 124 + HD3 ARG 108 far 0 89 0 - 7.6-21.9 H ARG 124 + HD3 ARG 408 far 0 89 0 - 7.6-71.6 H GLY 121 + HD3 ARG 408 far 0 85 0 - 8.9-67.1 Violated in 19 structures by 3.15 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 5 assignments used, quality = 0.00: H ARG 103 + HD3 ARG 108 far 2 68 3 - 5.2-14.7 H ILE 100 + HD3 ARG 108 far 0 81 0 - 6.9-17.8 H ARG 103 + HD3 ARG 408 far 0 68 0 - 7.0-73.4 QE PHE 47 + HD3 ARG 108 far 0 93 0 - 8.8-22.2 HZ2 TRP 72 + HD3 ARG 108 far 0 87 0 - 10.0-28.2 Violated in 19 structures by 4.58 A. Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 + HD2 ARG 108 far 0 100 0 - 7.0-35.7 Violated in 20 structures by 19.76 A. Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 6 assignments used, quality = 0.00: H VAL 104 + HD2 ARG 108 far 8 85 10 - 4.1-11.8 H GLY 121 + HD2 ARG 108 far 0 85 0 - 6.2-17.2 H VAL 104 + HD2 ARG 408 far 0 85 0 - 7.3-70.3 H ARG 124 + HD2 ARG 108 far 0 89 0 - 7.5-21.3 H ARG 124 + HD2 ARG 408 far 0 89 0 - 8.7-72.9 H GLY 121 + HD2 ARG 408 far 0 85 0 - 9.0-68.4 Violated in 20 structures by 3.56 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 5 assignments used, quality = 0.00: H ARG 103 + HD2 ARG 108 far 0 98 0 - 6.5-14.2 H ARG 103 + HD2 ARG 408 far 0 98 0 - 8.0-71.9 H ILE 100 + HD2 ARG 108 far 0 100 0 - 8.4-17.9 HZ2 TRP 72 + HD2 ARG 108 far 0 100 0 - 9.0-29.2 QE PHE 47 + HD2 ARG 108 far 0 100 0 - 9.1-23.1 Violated in 20 structures by 5.69 A. Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.71: H ARG 74 + HG2 ARG 70 OK 71 79 90 100 2.4-6.8 997/1.8=69, 314/3.8=66, 4.6/3646=56, 2605/3.0=55...(11) Violated in 7 structures by 0.27 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 + HA ARG 108 far 0 97 0 - 9.8-34.0 Violated in 20 structures by 19.39 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 10 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.9 3.0=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 2.1-3.6 3.6=100 H ARG 124 - HA GLN 407 far 1 48 3 - 4.4-76.7 H LEU 84 - HA ARG 108 far 0 60 0 - 6.4-28.4 H ARG 124 - HA ARG 408 far 0 89 0 - 8.3-73.4 H ARG 78 - HA ARG 108 far 0 99 0 - 8.5-35.8 H ARG 124 - HA ARG 108 far 0 89 0 - 8.7-19.8 H CYS 49 - HA GLN 407 far 0 57 0 - 9.3-54.7 H ARG 124 - HA GLN 107 far 0 48 0 - 9.8-17.4 H CYS 49 - HA ALA 61 far 0 71 0 - 9.8-12.0 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 10 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.7-2.9 3.0=100 H ARG 123 - HA GLN 407 far 0 55 0 - 5.5-74.7 H ARG 123 - HA ARG 108 far 0 97 0 - 7.0-17.7 H ARG 123 - HA ARG 408 far 0 97 0 - 7.1-72.5 H ARG 123 - HA GLN 107 far 0 55 0 - 8.2-16.6 H VAL 77 - HA ARG 108 far 0 96 0 - 8.5-36.6 H GLY 94 - HA GLN 407 far 0 47 0 - 8.7-60.2 H GLY 94 - HA ALA 61 far 0 59 0 - 8.9-11.8 H GLY 94 - HA ARG 108 far 0 87 0 - 9.0-18.9 H GLY 94 - HA ALA 361 far 0 59 0 - 9.6-72.7 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 1.9-3.3 71=100, 266/2.1=90, ~277=51, 264/2330=48...(8) Violated in 1 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.93: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.5-3.5 3.6=100 H GLN 64 + HA ALA 61 OK 72 74 100 98 3.1-4.0 908/2349=52, 909/2330=51, 907/2329=40, 4.6/3665=34...(16) H LEU 93 - HA ARG 108 far 0 97 0 - 6.5-18.8 H LEU 93 - HA GLN 407 far 0 56 0 - 7.1-60.8 H LEU 93 - HA ALA 61 far 0 70 0 - 8.1-11.2 H LEU 93 - HA GLN 107 far 0 56 0 - 8.2-18.8 H LEU 93 - HA ARG 408 far 0 97 0 - 9.2-64.6 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.63: H LEU 65 + HA ALA 61 OK 63 63 100 100 2.6-5.4 207=84, 931/2330=57, 5.5/2349=44, 2340/2329=39...(14) H CYS 69 - HA ALA 61 far 0 46 0 - 8.8-11.5 Violated in 8 structures by 0.19 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 2 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 0 100 0 - 9.1-66.3 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-4.1 3.6=100 HA PRO 109 - HD2 PRO 409 far 0 99 0 - 9.6-67.2 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 13 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 87 100 100 87 2.3-5.0 4.8=49, 3669/1.8=38, 6.1/3616=15, 1017/3.6=14...(10) HG3 ARG 103 - HD3 PRO 109 far 2 85 3 - 5.2-11.1 QD LYS 80 - HD3 PRO 109 far 0 81 0 - 5.9-27.7 QB LEU 84 - HD3 PRO 109 far 0 99 0 - 6.4-22.3 HG3 ARG 123 - HD3 PRO 409 far 0 97 0 - 6.5-75.5 HB2 ARG 108 - HD3 PRO 409 far 0 100 0 - 8.3-66.0 HB2 LEU 86 - HD3 PRO 109 far 0 100 0 - 8.9-23.8 HG2 ARG 78 - HD3 PRO 109 far 0 99 0 - 9.1-32.5 HG3 ARG 103 - HD3 PRO 409 far 0 85 0 - 9.1-70.9 QE MET 83 - HD3 PRO 109 far 0 97 0 - 9.4-24.7 QB ARG 48 - HD3 PRO 409 far 0 83 0 - 9.6-40.7 HB2 LEU 62 - HD3 PRO 109 far 0 97 0 - 9.6-21.4 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 11 assignments used, quality = 0.97: HB2 ARG 108 + HD2 PRO 109 OK 87 99 100 87 1.4-4.9 4.8=47, 3.9/3706=36, 3668/1.8=34, 3643/6.7=11...(10) HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-3.0 2.3=100 HG3 ARG 123 - HD2 PRO 409 far 0 89 0 - 5.5-77.0 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 5.9-10.9 QD LYS 80 - HD2 PRO 109 far 0 63 0 - 6.1-27.3 HB2 ARG 108 - HD2 PRO 409 far 0 99 0 - 7.0-64.8 HB3 ARG 124 - HD2 PRO 409 far 0 60 0 - 7.1-76.8 QB LEU 84 - HD2 PRO 109 far 0 93 0 - 7.6-23.9 HG3 ARG 103 - HD2 PRO 409 far 0 68 0 - 8.9-70.5 HG2 ARG 78 - HD2 PRO 109 far 0 100 0 - 9.0-34.2 HB2 LEU 86 - HD2 PRO 109 far 0 100 0 - 9.3-23.3 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 3 out of 17 assignments used, quality = 0.98: QD2 LEU 118 + HD3 PRO 109 OK 87 100 88 99 1.8-5.8 3939/1.8=57, ~3940=46, 3689/3.0=43, 3685/3.0=34...(26) QD1 LEU 118 + HD3 PRO 109 OK 80 83 98 99 1.7-4.7 3940/1.8=62, ~3939=38, 3924/3.6=36, 3689/3.0=27...(26) QD1 LEU 93 + HD3 PRO 109 OK 38 76 55 91 3.5-12.6 3275=51, 2.1/3276=42, 3270/2.3=38, ~3266=28...(11) QD1 LEU 93 - HD3 PRO 409 far 8 76 10 - 3.8-36.8 QD2 LEU 118 - HD3 PRO 409 far 2 100 3 - 4.2-39.1 QG1 VAL 77 - HD3 PRO 109 far 2 98 3 - 4.8-30.9 QD1 LEU 118 - HD3 PRO 409 far 2 83 3 - 4.5-41.2 QG2 VAL 77 - HD3 PRO 109 far 2 68 3 - 5.2-28.5 QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 5.3-11.1 QG1 VAL 77 - HD3 PRO 409 far 0 98 0 - 5.4-28.5 QG2 VAL 77 - HD3 PRO 409 far 0 68 0 - 6.7-27.7 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 7.4-18.1 QG2 ILE 100 - HD3 PRO 409 far 0 96 0 - 7.5-42.2 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 8.1-13.1 QG1 VAL 88 - HD3 PRO 409 far 0 100 0 - 8.5-33.7 QD2 LEU 86 - HD3 PRO 109 far 0 78 0 - 9.4-20.6 HB3 LEU 96 - HD3 PRO 409 far 0 99 0 - 9.7-68.7 Violated in 2 structures by 0.05 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 115 + HD3 PRO 109 OK 97 99 98 100 1.6-5.9 1686/1.8=90, 3686/3.0=83, 1682/2.3=68, 1684/3.0=55...(21) QB ALA 115 - HD3 PRO 409 far 0 99 0 - 7.8-38.1 HG LEU 62 - HD3 PRO 109 far 0 87 0 - 8.4-20.0 HG LEU 62 - HD3 PRO 409 far 0 87 0 - 10.0-65.1 Violated in 6 structures by 0.19 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 3 out of 14 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 57 100 63 92 3.7-6.9 3856/3.6=45, 3680/2.3=33, 477/3.0=30, 5.0/3671=27...(12) HB2 LEU 118 + HD3 PRO 109 OK 47 96 53 93 1.9-8.1 ~3940=37, ~3939=32, 3.1/3670=25, 3.1/3670=23...(16) HB2 LEU 118 - HD3 PRO 409 far 2 96 3 - 3.6-67.3 QB GLU 85 - HD3 PRO 109 far 0 93 0 - 5.5-20.0 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 5.8-8.8 QB PRO 75 - HD3 PRO 109 far 0 83 0 - 6.0-29.2 QB GLN 105 - HD3 PRO 409 far 0 93 0 - 6.2-51.5 QB GLU 114 - HD3 PRO 409 far 0 100 0 - 7.1-48.0 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 7.6-12.7 QB GLU 85 - HD3 PRO 409 far 0 93 0 - 8.0-40.7 HG2 PRO 109 - HD3 PRO 409 far 0 100 0 - 9.3-66.7 QB GLN 59 - HD3 PRO 109 far 0 100 0 - 9.7-18.4 HG3 PRO 98 - HD3 PRO 409 far 0 99 0 - 9.9-75.2 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: HA ALA 102 + HD3 PRO 109 far 2 99 3 - 4.9-12.1 HD2 PRO 112 + HD3 PRO 109 far 0 99 0 - 6.4-11.1 HA PRO 98 + HD3 PRO 109 far 0 78 0 - 8.9-15.7 HA GLU 99 + HD3 PRO 109 far 0 96 0 - 9.3-16.1 HA PRO 98 + HD3 PRO 409 far 0 78 0 - 9.5-72.5 HA ALA 102 + HD3 PRO 409 far 0 99 0 - 9.9-71.6 HA ARG 74 + HD3 PRO 109 far 0 99 0 - 10.0-33.7 Violated in 20 structures by 4.47 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 115 + HD2 PRO 109 OK 97 99 98 100 3.1-6.5 1686=93, 3686/3.0=84, 3671/1.8=81, 1682/2.3=68...(19) QB ALA 115 - HD2 PRO 409 far 0 99 0 - 8.8-39.3 HG LEU 62 - HD2 PRO 109 far 0 87 0 - 9.1-20.0 Violated in 4 structures by 0.17 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 3 out of 17 assignments used, quality = 0.99: QD2 LEU 118 + HD2 PRO 109 OK 89 100 90 99 1.8-5.7 2.1/3940=53, 3939=47, 3689/3.0=42, 3685/3.0=33...(25) QD1 LEU 118 + HD2 PRO 109 OK 82 83 100 99 1.7-4.4 3940=63, 2.1/3939=41, 3924/3.6=35, 3670/1.8=28...(25) QD1 LEU 93 + HD2 PRO 109 OK 34 76 50 88 2.9-14.0 3275/1.8=48, ~3276=40, 3270/2.3=37, ~3266=27...(9) QD1 LEU 93 - HD2 PRO 409 far 8 76 10 - 4.0-38.1 QD2 LEU 118 - HD2 PRO 409 far 2 100 3 - 5.1-37.8 QG2 ILE 100 - HD2 PRO 109 far 2 96 3 - 3.9-12.1 QD1 LEU 118 - HD2 PRO 409 far 0 83 0 - 5.2-40.3 QG1 VAL 77 - HD2 PRO 109 far 0 98 0 - 5.4-32.4 QG2 VAL 77 - HD2 PRO 109 far 0 68 0 - 5.6-30.0 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 6.4-13.2 QG1 VAL 77 - HD2 PRO 409 far 0 98 0 - 6.8-27.7 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 7.8-19.4 QG2 VAL 77 - HD2 PRO 409 far 0 68 0 - 8.1-26.9 QG2 ILE 100 - HD2 PRO 409 far 0 96 0 - 8.2-43.5 QG1 VAL 88 - HD2 PRO 409 far 0 100 0 - 8.3-34.9 HB3 LEU 96 - HD2 PRO 409 far 0 99 0 - 8.7-70.3 QD2 LEU 86 - HD2 PRO 109 far 0 78 0 - 9.9-22.1 Violated in 1 structures by 0.04 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 27 100 30 89 3.9-7.1 3856/3.6=39, 3680/2.3=30, 477/3.0=27, 5.0/1686=24...(12) HB2 LEU 118 - HD2 PRO 109 poor 19 96 23 86 2.7-7.6 3.1/3940=40, 3.1/3939=32, 3672/1.8=15, ~3670=13...(12) HB2 LEU 118 - HD2 PRO 409 far 2 96 3 - 4.0-66.1 QB GLN 105 - HD2 PRO 409 far 0 93 0 - 5.2-52.2 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 5.8-9.2 QB PRO 75 - HD2 PRO 109 far 0 83 0 - 6.5-30.1 QB GLU 85 - HD2 PRO 409 far 0 93 0 - 6.9-41.7 QB GLU 85 - HD2 PRO 109 far 0 93 0 - 6.9-21.6 QB GLU 114 - HD2 PRO 409 far 0 100 0 - 8.1-46.8 HB2 PRO 112 - HD2 PRO 109 far 0 97 0 - 9.1-12.5 HG3 PRO 97 - HD2 PRO 109 far 0 98 0 - 9.6-16.1 QB GLN 59 - HD2 PRO 109 far 0 100 0 - 9.6-18.1 HG3 PRO 98 - HD2 PRO 409 far 0 99 0 - 9.8-76.7 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 2 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 - 9.9-66.1 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 2 assignments used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 109 - HD3 PRO 409 far 0 100 0 - 9.9-66.1 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: HA ALA 102 + HD2 PRO 109 far 0 99 0 - 5.5-12.0 HD2 PRO 112 + HD2 PRO 109 far 0 99 0 - 7.1-11.1 HA PRO 98 + HD2 PRO 409 far 0 78 0 - 8.7-74.1 HA ALA 102 + HD2 PRO 409 far 0 99 0 - 8.7-73.2 HA GLU 99 + HD2 PRO 109 far 0 96 0 - 9.6-16.8 HA PRO 98 + HD2 PRO 109 far 0 78 0 - 9.6-16.6 Violated in 20 structures by 4.68 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 2 out of 13 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 69 100 80 87 2.0-5.8 3856/3.8=29, 477/2.3=28, 3857/1262=23, 5.0/1682=17...(13) HB2 LEU 118 - HG3 PRO 109 far 12 96 13 - 4.0-7.7 QB GLU 85 - HG3 PRO 109 far 2 93 3 - 4.6-22.0 QB GLU 85 - HG3 PRO 409 far 0 93 0 - 5.3-42.2 HB2 LEU 118 - HG3 PRO 409 far 0 96 0 - 5.9-64.6 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 6.5-10.7 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 7.2-11.6 QB GLN 105 - HG3 PRO 409 far 0 93 0 - 7.9-51.3 QB PRO 75 - HG3 PRO 109 far 0 83 0 - 7.9-30.3 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 7.9-17.5 QB GLU 114 - HG3 PRO 409 far 0 100 0 - 8.8-45.7 QB PRO 75 - HG3 PRO 409 far 0 83 0 - 9.7-35.8 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 3 out of 15 assignments used, quality = 0.98: QD2 LEU 118 + HG3 PRO 109 OK 87 100 88 99 1.7-6.2 3689/2.3=46, 3939/2.3=46, 3685/2.3=35, ~3940=35...(24) QD1 LEU 118 + HG3 PRO 109 OK 78 83 95 99 1.7-5.1 3940/2.3=50, 3924/3.8=30, ~3939=29, 3689/2.3=29...(24) QD1 LEU 93 + HG3 PRO 109 OK 45 76 65 92 2.1-14.2 3270=53, 2.1/3266=44, 3275/2.3=39, ~3276=31...(10) QD1 LEU 93 - HG3 PRO 409 far 8 76 10 - 3.0-38.6 QG1 VAL 77 - HG3 PRO 109 far 2 98 3 - 4.6-32.4 QG1 VAL 77 - HG3 PRO 409 far 0 98 0 - 5.4-28.0 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 5.5-19.3 QG2 VAL 77 - HG3 PRO 109 far 0 68 0 - 5.7-30.0 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 5.7-11.4 QD2 LEU 118 - HG3 PRO 409 far 0 100 0 - 5.7-36.9 QG2 VAL 77 - HG3 PRO 409 far 0 68 0 - 6.2-27.2 QD1 LEU 118 - HG3 PRO 409 far 0 83 0 - 6.3-39.4 QG1 VAL 88 - HG3 PRO 409 far 0 100 0 - 6.4-35.4 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 7.9-13.7 QG2 ILE 100 - HG3 PRO 409 far 0 96 0 - 8.6-42.7 Violated in 1 structures by 0.01 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100 HA ALA 95 - HG3 PRO 409 far 0 65 0 - 8.6-66.8 Violated in 0 structures by 0.00 A. Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.64 A): 2 out of 14 assignments used, quality = 0.97: QD2 LEU 118 + HB3 PRO 109 OK 92 97 95 99 1.8-6.5 3689/1.8=55, 3939/3.0=43, ~3924=34, ~3940=30...(22) QD1 LEU 118 + HB3 PRO 109 OK 63 65 98 98 1.6-4.6 3940/3.0=36, 3924/2.3=36, 3689/1.8=35, ~3689=32...(20) QG1 VAL 77 - HB3 PRO 109 far 2 100 3 - 3.4-30.0 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 5.1-17.3 QG2 VAL 77 - HB3 PRO 109 far 0 85 0 - 5.4-27.6 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 6.2-13.2 QG1 VAL 77 - HB3 PRO 409 far 0 100 0 - 6.4-27.8 QD1 ILE 100 - HB3 PRO 109 far 0 71 0 - 6.5-12.6 QG1 VAL 88 - HB3 PRO 409 far 0 100 0 - 6.7-34.1 QG2 VAL 77 - HB3 PRO 409 far 0 85 0 - 7.1-27.0 QD2 LEU 118 - HB3 PRO 409 far 0 97 0 - 7.5-37.0 HB3 LEU 96 - HB3 PRO 109 far 0 92 0 - 7.7-14.3 QD1 LEU 118 - HB3 PRO 409 far 0 65 0 - 7.7-39.5 QG2 ILE 100 - HB3 PRO 409 far 0 100 0 - 8.7-42.7 Violated in 2 structures by 0.04 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 1.8-4.3 2.9/1283=66, 1682/2.3=54, 1684/1.8=53, 1686/3.0=52...(18) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 6.6-20.6 HG LEU 62 - HB3 PRO 409 far 0 87 0 - 7.8-65.6 Violated in 2 structures by 0.06 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 0 out of 2 assignments used, quality = 0.00: HD2 ARG 70 + HB3 PRO 109 far 0 76 0 - 8.2-31.0 HD3 PRO 75 + HB3 PRO 109 far 0 65 0 - 8.2-31.0 Violated in 20 structures by 12.10 A. Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 20 assignments used, quality = 0.91: QD2 LEU 118 + HB2 PRO 109 OK 81 97 90 92 1.7-6.7 3685/1.8=28, 3939/3.0=26, ~3924=20, 3681/2.3=18...(22) QD1 LEU 118 + HB2 PRO 109 OK 51 65 88 89 1.7-4.6 3940/3.0=23, 3924/2.3=22, 3685/1.8=19, ~3685=16...(21) QG1 VAL 77 - HB2 PRO 109 far 2 100 3 - 3.5-31.1 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 4.8-13.0 QG2 VAL 77 - HB2 PRO 109 far 0 85 0 - 5.5-28.8 QG1 VAL 88 - HB2 PRO 409 far 0 100 0 - 5.7-33.0 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 6.1-14.7 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 6.3-12.3 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 6.4-18.0 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 6.4-18.5 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 6.7-16.9 HB3 LEU 96 - HB3 PRO 126 far 0 88 0 - 6.8-24.0 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 6.9-16.3 QG1 VAL 77 - HB2 PRO 409 far 0 100 0 - 7.3-28.5 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 7.4-17.4 QD2 LEU 118 - HB2 PRO 409 far 0 97 0 - 7.4-38.5 QD1 LEU 118 - HB2 PRO 409 far 0 65 0 - 7.5-40.6 QG2 VAL 77 - HB2 PRO 409 far 0 85 0 - 8.3-27.7 QD1 LEU 118 - HB3 PRO 426 far 0 61 0 - 9.2-46.2 QG2 ILE 100 - HB2 PRO 409 far 0 100 0 - 9.5-41.6 Violated in 6 structures by 0.25 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 11 assignments used, quality = 0.00: HB2 ARG 108 + HB2 PRO 109 far 12 68 18 - 4.0-6.5 HB3 ARG 124 + HB3 PRO 126 far 7 95 8 - 4.4-10.0 HB2 ARG 108 + HB2 PRO 409 far 2 68 3 - 4.6-65.3 HB ILE 100 + HB2 PRO 109 far 0 71 0 - 7.2-14.3 QB ARG 48 + HB3 PRO 126 far 0 96 0 - 8.2-34.4 HB2 ARG 108 + HB3 PRO 126 far 0 64 0 - 8.3-25.8 HG LEU 84 + HB2 PRO 109 far 0 60 0 - 8.5-27.2 HG2 ARG 78 + HB2 PRO 109 far 0 81 0 - 9.5-33.2 HB2 ARG 108 + HB3 PRO 426 far 0 64 0 - 9.6-73.5 QB ARG 48 + HB2 PRO 409 far 0 99 0 - 9.7-40.1 HB3 ARG 124 + HB2 PRO 409 far 0 98 0 - 10.0-76.4 Violated in 20 structures by 2.32 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 6 assignments used, quality = 0.00: HA LEU 118 + HB3 PRO 109 far 7 68 10 - 5.0-8.7 HA ARG 103 + HB3 PRO 109 far 2 90 3 - 6.4-14.4 HA LEU 118 + HB3 PRO 409 far 2 68 3 - 5.7-65.9 HA GLU 76 + HB3 PRO 109 far 0 65 0 - 7.0-36.5 HA PRO 98 + HB3 PRO 109 far 0 100 0 - 8.1-19.2 HA LEU 86 + HB3 PRO 109 far 0 73 0 - 9.7-19.3 Violated in 20 structures by 2.47 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 13 assignments used, quality = 0.00: HA LEU 118 + HB2 PRO 409 far 2 83 3 - 5.2-67.5 HA LEU 118 + HB3 PRO 126 far 2 78 3 - 4.8-17.6 HA LEU 118 + HB2 PRO 109 far 0 83 0 - 5.7-8.9 HA PRO 98 + HB3 PRO 126 far 0 93 0 - 6.5-24.4 HA ARG 103 + HB2 PRO 109 far 0 97 0 - 6.7-13.3 HA ARG 103 + HB3 PRO 426 far 0 94 0 - 6.7-80.7 HA ARG 103 + HB3 PRO 126 far 0 94 0 - 6.9-18.9 HA GLU 99 + HB3 PRO 126 far 0 76 0 - 7.7-20.4 HA GLU 76 + HB2 PRO 109 far 0 81 0 - 8.0-38.0 HA PRO 98 + HB2 PRO 109 far 0 97 0 - 8.5-18.8 HA LEU 86 + HB2 PRO 109 far 0 87 0 - 9.5-20.9 HA PRO 98 + HB2 PRO 409 far 0 97 0 - 9.6-71.8 HA LEU 86 + HB2 PRO 409 far 0 87 0 - 9.9-55.4 Violated in 20 structures by 2.72 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.96: H GLY 110 + HA PRO 109 OK 96 97 100 99 2.2-3.6 560=93, 3.0/3711=38, 537/553=37, 540/573=18...(13) H GLU 113 - HA PRO 109 far 2 100 3 - 4.8-9.3 Violated in 18 structures by 0.19 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 2 out of 3 assignments used, quality = 0.92: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 1.4-4.2 3.9=100 H GLU 113 + HB3 PRO 109 OK 49 98 53 95 3.3-7.6 543/1283=64, 550/3740=51, 1270/3686=32, 7.6/1261=28...(7) H VAL 88 - HB3 PRO 109 far 0 78 0 - 9.2-21.0 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 3 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 2.4-4.5 3.9=100 H GLU 113 - HB2 PRO 109 far 10 100 10 - 4.8-8.6 H GLY 110 - HB2 PRO 409 far 0 97 0 - 9.7-63.6 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 2 out of 4 assignments used, quality = 0.88: H ALA 115 + HG3 PRO 109 OK 78 78 100 100 2.9-6.0 3703/2.3=80, 2.9/1682=63, 3704/2.3=58, ~3686=52...(22) H VAL 104 + HG3 PRO 109 OK 44 100 45 98 4.1-10.5 3699/1.8=87, ~3597=28, 738/2.3=25, ~3595=25...(12) H GLY 121 - HG3 PRO 409 far 2 100 3 - 3.7-68.8 H GLY 121 - HG3 PRO 109 far 0 100 0 - 8.2-11.6 Violated in 1 structures by 0.02 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 1 out of 13 assignments used, quality = 0.59: H VAL 104 + HG2 PRO 109 OK 59 97 75 81 3.9-9.8 2.9/3595=31, 3698/1.8=23, ~3597=22, 738/2.3=22...(11) H GLY 121 - HG2 PRO 409 far 2 97 3 - 2.9-70.5 H VAL 104 - HG3 PRO 97 far 2 95 3 - 5.8-10.4 H GLY 121 - HG2 PRO 109 far 0 97 0 - 7.4-10.3 H VAL 104 - HG3 PRO 398 far 0 93 0 - 7.4-79.1 H ARG 124 - HG2 PRO 409 far 0 71 0 - 7.8-75.1 H VAL 104 - HG3 PRO 397 far 0 95 0 - 8.0-76.3 H GLY 121 - HG3 PRO 397 far 0 95 0 - 8.2-73.2 H ARG 124 - HG3 PRO 97 far 0 69 0 - 8.3-16.2 H GLY 121 - HG3 PRO 97 far 0 95 0 - 8.4-12.6 H ARG 124 - HG3 PRO 98 far 0 67 0 - 8.9-17.3 H VAL 104 - HG2 PRO 409 far 0 97 0 - 8.9-70.9 H VAL 104 - HG3 PRO 98 far 0 93 0 - 9.7-12.3 Violated in 18 structures by 1.38 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.2-4.0 1261=100, 553/2.3=92, 1262/2.3=82, 537/3.9=79...(16) HE21 GLN 107 - HB3 PRO 109 poor 15 65 23 - 3.0-9.9 H GLN 107 - HB3 PRO 109 far 0 100 0 - 6.8-8.8 H GLN 107 - HB3 PRO 409 far 0 100 0 - 8.0-65.3 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 5 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 1.8-4.9 1283=89, 2.9/3686=71, 573/2.3=67, 3704/1.8=59...(20) H GLY 121 - HB3 PRO 409 far 2 99 3 - 5.5-69.0 H VAL 104 - HB3 PRO 109 far 0 99 0 - 6.0-12.4 H GLY 121 - HB3 PRO 109 far 0 99 0 - 7.9-11.4 H GLY 128 - HB3 PRO 109 far 0 83 0 - 9.6-26.9 Violated in 1 structures by 0.02 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 1 out of 9 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 2.2-4.7 1261/1.8=97, 553/2.3=92, 1262/2.3=82, 537/3.9=79...(14) H GLN 107 - HB2 PRO 109 far 15 100 15 - 6.0-8.8 HE21 GLN 107 - HB2 PRO 109 poor 14 65 35 63 2.6-9.9 1240/3689=17, 3708/3.0=15, 3707/3.0=14, 4.0/1061=10...(10) H GLN 107 - HB2 PRO 409 far 2 100 3 - 6.3-67.0 H GLN 107 - HB3 PRO 426 far 2 98 3 - 5.5-77.0 HE21 GLN 107 - HB3 PRO 426 far 2 61 3 - 3.3-79.1 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 7.7-25.2 H GLN 107 - HB3 PRO 126 far 0 98 0 - 9.0-24.9 HE21 GLN 107 - HB2 PRO 409 far 0 65 0 - 9.9-67.2 Violated in 0 structures by 0.00 A. Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 1.8-4.9 1283=89, 2.9/3686=71, 573/2.3=67, 3704/1.8=59...(20) H GLY 121 - HB3 PRO 409 far 2 99 3 - 5.5-69.0 H VAL 104 - HB3 PRO 109 far 0 99 0 - 6.0-12.4 H GLY 121 - HB3 PRO 109 far 0 99 0 - 7.9-11.4 H GLY 128 - HB3 PRO 109 far 0 83 0 - 9.6-26.9 Violated in 1 structures by 0.02 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 2 out of 10 assignments used, quality = 0.91: H ALA 115 + HB2 PRO 109 OK 82 95 88 100 2.3-5.5 1283/1.8=74, 573/2.3=46, 2.9/1684=37, ~3686=32...(19) H GLY 128 + HB3 PRO 126 OK 47 78 88 69 2.2-5.6 3152/1.8=50, 6.5=18, 2.5/4077=7, ~1066=7...(6) H GLY 121 - HB2 PRO 409 far 2 99 3 - 5.1-70.6 H VAL 104 - HB2 PRO 109 far 0 99 0 - 5.4-11.6 H GLY 121 - HB3 PRO 126 far 0 97 0 - 5.4-16.1 H GLY 121 - HB2 PRO 109 far 0 99 0 - 8.3-11.8 H VAL 104 - HB2 PRO 409 far 0 99 0 - 8.6-69.4 H VAL 104 - HB3 PRO 426 far 0 97 0 - 8.8-77.3 H GLY 128 - HB2 PRO 109 far 0 83 0 - 8.9-27.1 H VAL 104 - HB3 PRO 126 far 0 97 0 - 9.7-20.3 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 4 assignments used, quality = 0.98: H ARG 108 + HD2 PRO 109 OK 98 100 100 98 1.2-4.1 4.8=85, 1247/2.3=34, 3.9/3669=34, 1249/2.3=28...(10) H ARG 124 - HD2 PRO 409 far 0 90 0 - 6.5-75.5 H ARG 108 - HD2 PRO 409 far 0 100 0 - 9.3-66.4 H LEU 84 - HD2 PRO 109 far 0 57 0 - 9.3-28.3 Violated in 1 structures by 0.01 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 3 out of 5 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 100 100 100 100 3.1-6.1 529/1.8=98, 491/3706=78, ~3616=59, 7.9=33...(10) H SER 111 + HD2 PRO 109 OK 95 95 100 100 4.8-6.4 1261/3.0=88, 1262/2.3=88, 553/3.6=82, 3702/3.0=67...(13) HE21 GLN 107 + HD2 PRO 109 OK 64 85 85 89 3.1-8.1 6.5/3706=44, 508/6.8=28, 1240/3939=23, 3708/1.8=22...(9) H GLN 107 - HD2 PRO 409 far 2 100 3 - 6.6-66.1 HE21 GLN 107 - HD2 PRO 409 far 0 85 0 - 9.7-66.3 Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 3 out of 4 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 3.2-5.9 529=97, 491/4.8=75, 3.2/3616=58, 1232/7.9=33...(13) H SER 111 + HD3 PRO 109 OK 95 95 100 100 3.6-6.3 1261/3.0=88, 1262/2.3=88, 553/3.6=82, 3702/3.0=67...(15) HE21 GLN 107 + HD3 PRO 109 OK 73 85 90 95 1.7-7.6 4.0/3616=51, 6.7/529=43, 508/6.8=28, 3707/1.8=20...(13) H GLN 107 - HD3 PRO 409 far 0 100 0 - 8.2-67.7 Violated in 0 structures by 0.00 A. Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.83 A): 1 out of 3 assignments used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 0.9-4.1 4.8=100 H LEU 84 - HD3 PRO 109 far 0 57 0 - 8.1-26.5 H ARG 124 - HD3 PRO 409 far 0 90 0 - 8.2-74.0 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 3 assignments used, quality = 0.97: HA PRO 109 + HA3 GLY 110 OK 97 100 100 97 4.3-4.7 3693/3.0=77, 553/3.5=54, 5.3=48, 3.8/3712=17...(8) HA SER 79 - HA3 GLY 110 far 0 95 0 - 7.3-37.3 HB2 SER 79 - HA3 GLY 110 far 0 95 0 - 7.5-35.3 Violated in 20 structures by 0.40 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 2 out of 14 assignments used, quality = 0.99: HG2 PRO 109 + HA3 GLY 110 OK 89 98 93 98 4.6-6.9 3.8/3711=76, 6.0=71, 1254/3.0=39, ~1256=34...(6) QB GLU 114 + HA3 GLY 110 OK 89 89 100 100 1.6-5.9 3857/3.5=78, 3856/3711=62, ~1253=52, ~1252=48...(13) QB GLU 85 - HA3 GLY 110 poor 19 68 48 59 3.0-24.3 3041/3.5=54, 3738/3722=9 QB PRO 75 - HA3 GLY 110 far 7 99 8 - 5.0-33.1 QB GLU 85 - HA3 GLY 410 far 5 68 8 - 4.2-45.7 HB2 PRO 112 - HA3 GLY 110 far 5 100 5 - 5.6-10.1 HB2 LEU 118 - HA3 GLY 110 far 4 73 5 - 6.1-11.0 QB PRO 75 - HA3 GLY 410 far 0 99 0 - 8.0-41.2 HB2 LEU 118 - HA3 GLY 410 far 0 73 0 - 8.2-61.5 QB GLN 105 - HA3 GLY 110 far 0 100 0 - 8.4-14.2 QB GLU 114 - HA3 GLY 410 far 0 89 0 - 8.6-44.9 QB GLN 59 - HA3 GLY 110 far 0 95 0 - 8.9-20.6 HB3 PRO 58 - HA3 GLY 110 far 0 78 0 - 9.1-19.6 QB GLN 105 - HA3 GLY 410 far 0 100 0 - 9.8-48.4 Violated in 0 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 1 out of 6 assignments used, quality = 0.76: QD1 LEU 89 + HA3 GLY 110 OK 76 93 85 96 2.5-18.8 3194/3.5=61, 3737/5.3=48, 3715/1.8=48, 1258/3.0=35...(7) QD2 LEU 93 - HA3 GLY 110 poor 19 100 23 84 2.2-15.8 3715/1.8=30, 3266/6.0=29, 1258/3.0=27, 3276/7.2=26...(9) QD1 LEU 89 - HA3 GLY 410 far 9 93 10 - 3.2-37.3 QD2 LEU 93 - HA3 GLY 410 far 0 100 0 - 7.1-39.5 QD1 LEU 45 - HA3 GLY 410 far 0 87 0 - 9.7-27.5 Violated in 5 structures by 1.56 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 10 assignments used, quality = 1.00: HB3 PRO 109 + HA3 GLY 110 OK 100 100 100 100 4.0-5.8 5.1=100 HB3 GLU 113 - HA3 GLY 110 far 8 65 13 - 4.5-10.9 HB3 PRO 112 - HA3 GLY 110 far 2 89 3 - 5.6-9.5 HB2 LYS 80 - HA3 GLY 110 far 2 87 3 - 4.0-35.7 HB2 ARG 124 - HA3 GLY 110 far 0 99 0 - 7.7-23.5 HB3 ARG 103 - HA3 GLY 110 far 0 71 0 - 8.1-17.6 HG LEU 96 - HA3 GLY 110 far 0 89 0 - 8.3-19.1 HB3 GLU 113 - HA3 GLY 410 far 0 65 0 - 8.5-67.1 HB2 ARG 124 - HA3 GLY 410 far 0 99 0 - 8.6-71.3 QB ALA 61 - HA3 GLY 110 far 0 100 0 - 9.6-20.7 Violated in 2 structures by 0.03 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.91: QD1 LEU 89 + HA2 GLY 110 OK 82 93 90 98 1.9-19.2 3713/1.8=65, 3194/3.5=62, 3737/5.3=49, 1258/3.0=36...(7) QD2 LEU 93 + HA2 GLY 110 OK 51 100 63 82 1.7-15.8 3266/6.0=30, 1258/3.0=28, 3276/7.2=27, 1264/3.5=24...(9) QD1 LEU 89 - HA2 GLY 410 far 9 93 10 - 1.8-36.5 QD2 LEU 93 - HA2 GLY 410 far 0 100 0 - 6.3-38.6 QD1 LEU 45 - HA2 GLY 410 far 0 87 0 - 9.7-28.4 Violated in 3 structures by 0.82 A. Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 110 + HA2 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 2.5-3.5 3.5=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 7.7-11.5 Violated in 0 structures by 0.00 A. Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: H GLY 110 + HA3 GLY 110 OK 100 100 100 100 2.3-3.0 3.0=100 H GLU 113 - HA3 GLY 110 far 7 99 8 - 3.7-8.6 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 2.9-3.5 3.5=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 6.6-10.9 Violated in 0 structures by 0.00 A. Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.96: H GLY 110 + HA2 GLY 110 OK 96 96 100 100 2.3-2.6 3.0=100 H GLU 113 - HA2 GLY 110 far 2 100 3 - 5.0-8.7 H VAL 88 - HA2 GLY 110 far 0 60 0 - 5.2-26.9 H VAL 88 - HA2 GLY 410 far 0 60 0 - 9.0-60.2 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 5 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 110 - HB3 SER 111 far 6 60 10 - 3.9-6.3 HA ARG 108 - HB3 SER 111 far 0 99 0 - 6.5-11.1 HA GLN 107 - HB3 SER 111 far 0 87 0 - 9.4-13.9 HA ALA 61 - HB3 SER 111 far 0 99 0 - 10.0-26.2 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 4 assignments used, quality = 0.33: HA3 GLY 110 + HB3 SER 111 OK 33 76 48 91 4.2-5.9 3728/1.8=31, 3.5/557=31, 5.9=29, ~559=21...(13) HA GLU 81 - HB3 SER 111 far 15 98 15 - 2.9-30.7 HA GLU 81 - HB3 SER 411 far 5 98 5 - 4.4-58.7 HD2 PRO 97 - HB3 SER 111 far 0 73 0 - 9.6-19.0 Violated in 20 structures by 1.42 A. Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 3.0-4.0 4.0=100 H GLN 107 - HB3 SER 111 far 0 99 0 - 9.4-13.7 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 4 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 2.1-4.7 550/1.8=93, 545/2.9=67, 549/3733=66, 548=44...(15) H GLY 110 + HB3 SER 111 OK 71 96 75 100 4.8-6.6 3.0/3722=79, 537/4.0=71, 559/2.9=54, 3736/1.8=31...(14) H VAL 88 - HB3 SER 111 far 3 60 5 - 5.8-24.6 H VAL 88 - HB3 SER 411 far 0 60 0 - 7.8-58.7 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-2.9 2.9=100 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 10 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 28 90 35 90 3.9-5.9 3.6/550=36, 3.6/3734=36, 3.6/3762=30, 3731/2.9=22...(11) HD2 PRO 75 - HB2 SER 111 far 0 100 0 - 5.9-37.6 HB3 SER 79 - HB2 SER 111 far 0 100 0 - 5.9-36.6 HA GLN 105 - HB2 SER 111 far 0 78 0 - 6.0-14.2 HA PHE 92 - HB2 SER 111 far 0 100 0 - 6.1-22.0 QA GLY 121 - HB2 SER 411 far 0 85 0 - 7.7-45.5 HA GLN 91 - HB2 SER 111 far 0 68 0 - 8.6-20.2 HA ILE 100 - HB2 SER 111 far 0 92 0 - 8.9-18.4 HB3 SER 79 - HB2 SER 411 far 0 100 0 - 9.2-57.3 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 6 assignments used, quality = 0.80: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 1.6-4.5 1.8/3734=76, 4.6=68, ~3733=53, ~3732=43...(18) HA3 GLY 110 + HB2 SER 111 OK 49 90 55 99 3.8-5.9 3722/1.8=78, 3.5/554=57, 5.9=32, 5.1/3740=29...(12) HA GLU 81 - HB2 SER 111 far 17 100 18 - 4.1-32.4 HA GLU 81 - HB2 SER 411 far 5 100 5 - 3.3-57.4 HD2 PRO 97 - HB2 SER 111 far 0 89 0 - 9.8-19.7 HA ARG 48 - HB2 SER 411 far 0 100 0 - 10.0-58.2 Violated in 1 structures by 0.00 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 2 out of 5 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.9 2.9=100 HA2 GLY 110 + HA SER 111 OK 38 60 75 83 4.4-5.2 1.8/3730=25, ~3722=23, 5.3=21, 3.0/559=19...(13) HA ARG 108 - HA SER 111 far 7 99 8 - 3.5-10.5 HA GLN 107 - HA SER 111 far 0 87 0 - 7.4-13.5 HA LEU 122 - HA SER 111 far 0 100 0 - 9.7-18.4 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 2.4-3.1 3.8=98, 1.8/3732=77, 3762/2.9=43, 2.3/3767=43...(22) HA3 GLY 110 + HA SER 111 OK 91 100 95 95 4.4-5.1 5.3=36, 3.0/559=31, 3722/2.9=31, 3713/3737=28...(13) HA GLU 81 - HA SER 411 far 2 93 3 - 4.9-57.3 HA GLU 81 - HA SER 111 far 2 93 3 - 5.0-30.7 HA VAL 104 - HA SER 111 far 2 78 3 - 5.0-12.8 HA LYS 80 - HA SER 111 far 0 60 0 - 5.4-34.7 HA GLU 113 - HA SER 111 far 0 81 0 - 6.4-7.3 HA ARG 66 - HA SER 111 far 0 85 0 - 6.9-29.7 HA ARG 66 - HA SER 411 far 0 85 0 - 7.1-58.7 HA ARG 48 - HA SER 411 far 0 92 0 - 7.5-60.7 HD3 PRO 58 - HA SER 111 far 0 100 0 - 8.7-17.0 HA LYS 80 - HA SER 411 far 0 60 0 - 8.8-56.6 HD2 PRO 97 - HA SER 111 far 0 100 0 - 9.7-17.8 Violated in 1 structures by 0.01 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 2 out of 11 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.2-3.0 2.9=100 HA PRO 112 + HA SER 111 OK 96 98 100 98 4.4-4.5 3.6/3732=50, 4.8=46, 3.6/545=38, 3.8/3767=33...(15) HA PHE 92 - HA SER 111 far 0 100 0 - 6.7-21.4 HA GLN 105 - HA SER 111 far 0 92 0 - 6.8-12.7 HD2 PRO 75 - HA SER 111 far 0 97 0 - 6.8-37.7 QA GLY 121 - HA SER 411 far 0 96 0 - 7.5-47.6 HB3 SER 79 - HA SER 111 far 0 99 0 - 8.1-36.4 HA ILE 100 - HA SER 111 far 0 78 0 - 8.2-16.9 HA GLN 91 - HA SER 111 far 0 85 0 - 8.5-20.0 HA PHE 92 - HA SER 411 far 0 100 0 - 8.8-65.3 HA ARG 46 - HA SER 411 far 0 99 0 - 9.9-60.2 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.3-3.4 3.8=88, 3733/2.9=48, 3734/2.9=48, 2.3/3767=39...(22) HA ARG 74 - HA SER 111 far 0 100 0 - 8.6-37.3 HA ALA 102 - HA SER 111 far 0 100 0 - 9.4-16.1 Violated in 2 structures by 0.02 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.99: HD2 PRO 112 + HB3 SER 111 OK 99 99 100 100 1.3-3.5 3763/1.8=69, 4.6=65, 3732/2.9=64, ~3762=45...(20) HA ARG 74 - HB3 SER 111 far 0 99 0 - 6.7-35.4 HA ALA 63 - HB3 SER 111 far 0 73 0 - 7.0-30.0 HA TYR 52 - HB3 SER 111 far 0 73 0 - 7.9-23.2 HA ALA 63 - HB3 SER 411 far 0 73 0 - 9.1-60.2 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 3 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.3-3.9 3763=87, 3732/2.9=65, 1.8/3762=62, 3733/1.8=61...(20) HA ARG 74 - HB2 SER 111 far 0 98 0 - 6.7-37.1 HA ALA 102 - HB2 SER 111 far 0 98 0 - 8.8-18.0 Violated in 0 structures by 0.00 A. Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 2.7-4.2 4.0=100 H GLN 107 - HB2 SER 111 far 0 99 0 - 7.9-14.1 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 4 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.2-5.4 550=100, 545/2.9=62, 549/3763=58, 548/1.8=43...(13) H GLY 110 + HB2 SER 111 OK 59 96 63 99 3.6-6.8 537/554=71, ~3722=50, 559/2.9=49, 3.9/3740=46...(13) H VAL 88 - HB2 SER 111 far 3 60 5 - 4.8-26.3 H VAL 88 - HB2 SER 411 far 0 60 0 - 6.5-57.4 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.78: QD1 LEU 89 + HA SER 111 OK 78 92 88 98 1.7-19.5 3193=76, 3194/2.9=46, 3775/3732=36, 3753/3.8=30...(8) QD2 LEU 93 - HA SER 111 poor 20 100 20 - 2.8-15.7 QD1 LEU 89 - HA SER 411 far 9 92 10 - 1.9-35.2 QD2 LEU 93 - HA SER 411 far 2 100 3 - 4.6-37.8 HG LEU 73 - HA SER 111 far 0 98 0 - 7.4-30.9 QD1 LEU 45 - HA SER 411 far 0 85 0 - 9.3-30.8 Violated in 7 structures by 1.82 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 3 out of 14 assignments used, quality = 1.00: HB2 PRO 112 + HB3 SER 111 OK 100 100 100 100 4.9-5.9 3.0/3733=87, ~3734=64, ~3763=62, ~3762=59...(20) QB GLU 114 + HB3 SER 111 OK 90 95 98 97 2.5-5.6 3857/4.0=76, ~572=37, 6.1/3725=25, 8.8/3733=20...(12) QB GLU 85 + HB3 SER 111 OK 43 78 78 71 1.7-23.9 3041/4.0=56, 3043/3725=25, 3784/6.7=7, 3712/3722=4 HG2 PRO 109 - HB3 SER 111 far 17 100 18 - 5.8-9.2 QB GLU 85 - HB3 SER 411 far 8 78 10 - 4.2-45.8 QB PRO 75 - HB3 SER 111 far 5 96 5 - 4.7-31.9 HB3 PRO 58 - HB3 SER 111 far 0 68 0 - 7.0-20.3 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 8.0-12.3 QB GLN 59 - HB3 SER 111 far 0 98 0 - 8.2-20.9 QB GLN 105 - HB3 SER 111 far 0 99 0 - 8.4-14.7 QB PRO 75 - HB3 SER 411 far 0 96 0 - 8.6-41.2 QB GLN 59 - HB3 SER 411 far 0 98 0 - 9.4-48.4 QB GLU 67 - HB3 SER 111 far 0 81 0 - 9.8-28.4 HB3 PRO 58 - HB3 SER 411 far 0 68 0 - 9.9-65.0 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 3 out of 9 assignments used, quality = 0.99: HB3 PRO 112 + HB3 SER 111 OK 93 93 100 100 4.4-5.8 3.0/3733=80, ~3734=56, ~3763=54, ~3762=51...(20) HB3 PRO 109 + HB3 SER 111 OK 69 99 75 94 4.4-6.6 1261/4.0=67, 5.1/3722=52, 3740/1.8=42, 3.9/3725=24 HB3 GLU 113 + HB3 SER 111 OK 42 73 73 79 4.6-7.2 4.0/3725=33, 3773/3733=21, 8.9=16, 6.3/3738=14...(9) HG LEU 96 - HB3 SER 111 far 0 83 0 - 7.2-17.8 QB ALA 61 - HB3 SER 111 far 0 100 0 - 7.3-20.4 HB2 LYS 80 - HB3 SER 111 far 0 81 0 - 7.6-35.3 HB2 ARG 74 - HB3 SER 111 far 0 65 0 - 8.7-35.1 HB2 LYS 80 - HB3 SER 411 far 0 81 0 - 9.5-56.7 HB3 ARG 103 - HB3 SER 111 far 0 78 0 - 9.6-18.9 Violated in 8 structures by 0.04 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.00 A): 1 out of 8 assignments used, quality = 0.63: HB3 PRO 109 + HB2 SER 111 OK 63 92 78 88 3.8-7.7 1261/554=70, 5.1/3728=25, 3.9/3736=24, 3694/550=19 QB ARG 66 - HB2 SER 111 far 15 97 15 - 5.1-27.3 QB ARG 66 - HB2 SER 411 far 5 97 5 - 5.4-41.8 HB2 LYS 80 - HB2 SER 111 far 2 100 3 - 6.4-37.0 HG LEU 96 - HB2 SER 111 far 0 100 0 - 7.0-19.2 HB2 LYS 80 - HB2 SER 411 far 0 100 0 - 8.5-55.5 QB ALA 61 - HB2 SER 111 far 0 78 0 - 8.7-20.8 HB2 LEU 122 - HB2 SER 111 far 0 76 0 - 9.3-17.3 Violated in 11 structures by 0.62 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 1 out of 13 assignments used, quality = 0.62: HB2 LEU 89 + HA PRO 112 OK 62 100 70 89 2.7-21.3 3.1/3744=42, 5.7/3743=34, 3758/3.6=28, 4.0/3805=27...(9) HG3 GLU 114 - HA PRO 112 poor 20 100 20 - 4.7-8.6 HB2 LEU 89 - HA PRO 412 far 7 100 8 - 4.8-65.8 HB VAL 119 - HA PRO 112 far 7 100 8 - 5.6-9.7 HG3 GLU 85 - HA PRO 412 far 2 99 3 - 5.6-63.7 HB VAL 119 - HA PRO 412 far 0 100 0 - 6.9-67.1 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 7.4-16.4 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 7.6-25.9 HG2 PRO 58 - HA PRO 412 far 0 99 0 - 8.2-65.5 HB2 GLN 64 - HA PRO 112 far 0 90 0 - 8.7-23.9 HB2 GLN 64 - HA PRO 412 far 0 90 0 - 9.6-63.1 HG3 GLU 67 - HA PRO 112 far 0 95 0 - 9.7-31.1 HG3 GLU 76 - HA PRO 112 far 0 89 0 - 9.8-40.4 Violated in 12 structures by 2.75 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 115 + HA PRO 112 OK 96 100 100 96 1.8-3.7 2.9/3804=43, 1678/3746=30, 1680/3744=26, 1687/108=22...(19) HG LEU 62 + HA PRO 112 OK 74 99 75 100 1.8-21.5 2.1/3746=49, 2.1/3745=46, ~2266=36, ~3752=33...(25) HG LEU 62 - HA PRO 412 far 10 99 10 - 3.8-66.3 Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 2 out of 17 assignments used, quality = 0.92: QG1 VAL 88 + HA PRO 112 OK 90 100 90 100 1.8-18.7 3796/2.3=80, 3794/2.3=79, 3777/3.8=62, 3789/3.8=54...(17) QD1 LEU 93 + HA PRO 112 OK 21 60 53 67 2.7-14.5 2.1/3278=16, 3279=13, 6.9/108=12, 3299/3804=11...(12) QG1 VAL 88 - HA PRO 412 far 10 100 10 - 2.3-35.8 QD1 LEU 118 - HA PRO 112 far 9 68 13 - 5.2-7.8 QD2 LEU 118 - HA PRO 112 far 7 98 8 - 5.2-7.7 QD1 LEU 93 - HA PRO 412 far 6 60 10 - 4.0-39.4 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 6.2-11.7 QG1 VAL 77 - HA PRO 112 far 0 100 0 - 6.9-32.0 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 7.0-22.0 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 7.2-11.2 QG2 VAL 77 - HA PRO 412 far 0 83 0 - 7.3-30.4 QG1 VAL 77 - HA PRO 412 far 0 100 0 - 8.0-30.3 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 8.0-13.3 QG2 VAL 77 - HA PRO 112 far 0 83 0 - 8.2-29.7 QD2 LEU 118 - HA PRO 412 far 0 98 0 - 8.7-35.7 QD2 LEU 86 - HA PRO 412 far 0 90 0 - 9.9-32.1 Violated in 2 structures by 1.13 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 2 out of 9 assignments used, quality = 0.77: QD1 LEU 65 + HA PRO 112 OK 54 100 58 94 3.4-17.6 3793/2.3=32, 2394=29, 2361/3746=29, 3795/2.3=26...(16) QD2 LEU 89 + HA PRO 112 OK 50 90 60 93 1.7-17.3 1287/3804=31, 3.1/3741=30, 1680/3742=26, 1279/3803=19...(16) QD2 LEU 89 - HA PRO 412 far 9 90 10 - 1.9-37.8 QD1 LEU 65 - HA PRO 412 far 5 100 5 - 3.8-36.2 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 6.4-20.5 QD1 LEU 84 - HA PRO 112 far 0 93 0 - 6.7-24.3 QD1 LEU 87 - HA PRO 412 far 0 93 0 - 6.8-29.7 QD1 LEU 84 - HA PRO 412 far 0 93 0 - 7.5-32.7 Violated in 11 structures by 1.51 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.76: QD1 LEU 62 + HA PRO 112 OK 76 85 90 100 1.5-17.7 3792/2.3=81, 2.1/3746=77, 3791/2.3=76, ~2266=58...(28) QD1 LEU 62 - HA PRO 412 far 8 85 10 - 1.7-38.0 Violated in 2 structures by 1.00 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.90: QD2 LEU 62 + HA PRO 112 OK 90 100 90 100 1.6-17.8 2266/2.3=86, 3751/2.3=71, 2.1/3745=70, 3747/3.8=54...(33) QD2 LEU 62 - HA PRO 412 far 10 100 10 - 1.8-38.0 QD1 LEU 73 - HA PRO 112 far 0 100 0 - 7.4-23.0 QD1 LEU 73 - HA PRO 412 far 0 100 0 - 9.0-31.4 Violated in 2 structures by 1.19 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 7 assignments used, quality = 0.90: QD2 LEU 62 + HG3 PRO 112 OK 90 100 90 100 1.8-20.7 2266/2.3=82, 3751/2.3=66, 2.1/3748=63, 3749/1.8=58...(28) QD2 LEU 62 - HG3 PRO 412 far 10 100 10 - 3.5-36.9 QD1 LEU 73 - HG3 PRO 112 far 7 100 8 - 5.0-25.5 QD1 LEU 73 - HG3 PRO 412 far 0 100 0 - 6.2-32.4 HB3 ARG 44 - HG3 PRO 112 far 0 96 0 - 9.9-27.3 Violated in 4 structures by 1.42 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.76: QD1 LEU 62 + HG3 PRO 112 OK 76 85 90 100 2.9-19.7 2.1/3747=83, 3792/2.3=83, 3791/2.3=78, 3750/1.8=64...(23) QD1 LEU 62 - HG3 PRO 412 far 8 85 10 - 3.1-35.1 Violated in 12 structures by 1.54 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 1 out of 7 assignments used, quality = 0.90: QD2 LEU 62 + HG2 PRO 112 OK 90 100 90 100 2.2-20.0 2266/2.3=95, 3747/1.8=93, 3751/2.3=84, 2.1/3750=72...(28) QD2 LEU 62 - HG2 PRO 412 far 10 100 10 - 3.6-37.2 QD1 LEU 73 - HG2 PRO 112 far 10 100 10 - 5.5-24.4 QD1 LEU 73 - HG2 PRO 412 far 0 100 0 - 6.9-31.5 HB3 ARG 44 - HG2 PRO 412 far 0 96 0 - 9.3-57.0 HB3 ARG 44 - HG2 PRO 112 far 0 96 0 - 9.8-25.8 Violated in 2 structures by 1.33 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.86: QD1 LEU 62 + HG2 PRO 112 OK 86 96 90 100 3.0-20.5 3792/2.3=91, 3791/2.3=90, 3748/1.8=89, 2.1/3749=81...(24) QD1 LEU 62 - HG2 PRO 412 far 10 96 10 - 4.0-36.4 Violated in 4 structures by 1.14 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 1 out of 6 assignments used, quality = 0.90: QD2 LEU 62 + HB3 PRO 112 OK 90 100 90 100 1.5-19.1 2266/1.8=93, 2.1/3791=76, 3747/2.3=73, 3746/2.3=70...(36) QD2 LEU 62 - HB3 PRO 412 far 10 100 10 - 1.6-38.3 QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 6.5-24.3 QD1 LEU 73 - HB3 PRO 412 far 0 100 0 - 7.6-32.8 HB3 ARG 44 - HB3 PRO 112 far 0 96 0 - 10.0-26.4 Violated in 2 structures by 1.24 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 1 out of 8 assignments used, quality = 0.90: QD2 LEU 62 + HB2 PRO 112 OK 90 100 90 100 1.6-18.5 2266=100, 2.1/3792=70, 3751/1.8=66, 3747/2.3=63...(37) QD2 LEU 62 - HB2 PRO 412 far 10 100 10 - 1.8-38.0 HB3 ARG 44 - HB3 PRO 38 far 2 79 3 - 4.3-12.6 QD1 LEU 73 - HB3 PRO 38 far 0 87 0 - 6.6-14.5 QD1 LEU 73 - HB2 PRO 112 far 0 100 0 - 6.6-23.4 QD1 LEU 73 - HB2 PRO 412 far 0 100 0 - 8.4-32.5 Violated in 2 structures by 1.40 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 1 out of 9 assignments used, quality = 0.56: QD1 LEU 89 + HD3 PRO 112 OK 56 68 83 100 2.1-20.2 3775/1.8=74, 3737/3.8=60, 3.1/3758=43, ~3787=39...(17) QD2 LEU 93 - HD3 PRO 112 poor 12 99 25 49 3.9-16.0 1264/4.8=17, 3278/3.6=15, 3715/6.9=9, 1258/7.8=7...(8) QD1 LEU 89 - HD3 PRO 412 far 7 68 10 - 2.8-36.9 QD2 LEU 93 - HD3 PRO 412 far 2 99 3 - 4.1-37.3 HG LEU 73 - HD3 PRO 112 far 0 100 0 - 6.3-31.0 HG LEU 73 - HD3 PRO 412 far 0 100 0 - 9.8-55.1 QD1 LEU 45 - HD3 PRO 412 far 0 57 0 - 9.8-32.7 Violated in 9 structures by 1.89 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 2 out of 10 assignments used, quality = 0.92: HB3 LEU 89 + HD3 PRO 112 OK 87 100 88 100 1.7-23.1 1.8/3758=66, 3.1/3753=63, ~3775=54, 3787/2.3=52...(13) HB3 LEU 62 + HD3 PRO 112 OK 37 78 48 100 4.8-25.1 ~3747=53, ~3748=50, ~2266=49, ~3749=47...(22) HB3 LEU 65 - HD3 PRO 112 poor 19 95 20 - 5.0-26.3 HB3 LEU 89 - HD3 PRO 412 far 10 100 10 - 1.8-64.0 HB3 LEU 62 - HD3 PRO 412 far 6 78 8 - 5.0-63.8 HB3 LEU 65 - HD3 PRO 412 far 2 95 3 - 5.8-59.9 ?HB3 LEU 73 - HD3 PRO 112 far 2 84 3 - 6.4-33.3 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 7.0-26.9 HB3 LEU 86 - HD3 PRO 412 far 0 100 0 - 7.5-59.9 Violated in 5 structures by 1.47 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 1 out of 12 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 far 17 99 18 - 4.6-31.5 HG LEU 84 - HD3 PRO 412 far 5 99 5 - 4.5-58.9 HG LEU 87 - HD3 PRO 112 far 4 87 5 - 3.9-27.7 HG LEU 87 - HD3 PRO 412 far 0 87 0 - 6.0-55.8 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 6.9-22.5 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 7.1-28.7 HG LEU 86 - HD3 PRO 412 far 0 81 0 - 7.4-57.9 HB2 LEU 122 - HD3 PRO 112 far 0 81 0 - 9.0-16.9 HG2 ARG 123 - HD3 PRO 112 far 0 100 0 - 9.3-19.5 HB3 ARG 74 - HD3 PRO 112 far 0 60 0 - 9.6-38.6 HG2 GLN 91 - HD3 PRO 412 far 0 97 0 - 9.9-62.6 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 1 out of 9 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.9 3.0=100 HB3 GLU 113 - HD3 PRO 112 poor 17 85 20 - 5.8-7.4 HB3 PRO 109 - HD3 PRO 112 far 2 95 3 - 5.8-8.1 HG LEU 96 - HD3 PRO 112 far 0 71 0 - 6.4-18.4 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 6.9-19.0 HB2 LYS 80 - HD3 PRO 112 far 0 68 0 - 8.5-35.4 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 9.0-39.6 HB2 LYS 80 - HD3 PRO 412 far 0 68 0 - 9.0-57.8 HB2 ARG 74 - HD3 PRO 112 far 0 78 0 - 9.6-37.2 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-3.0 2.3=100 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 6.4-28.0 HG2 GLN 59 - HD3 PRO 112 far 0 73 0 - 7.3-18.9 HB3 CYS 69 - HD3 PRO 412 far 0 87 0 - 7.7-57.4 HG2 GLN 59 - HD3 PRO 412 far 0 73 0 - 9.6-64.1 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 11 assignments used, quality = 0.66: HB2 LEU 89 + HD3 PRO 112 OK 66 78 85 99 1.6-24.7 ~3787=59, 3.1/3753=56, 1.8/3754=49, ~3775=46...(14) HG3 GLU 114 - HD3 PRO 112 poor 19 87 30 71 5.2-8.6 3863/4.8=43, 4.8/571=22, 3866/5.6=16, 5.2/567=15...(6) HB2 LEU 89 - HD3 PRO 412 far 6 78 8 - 1.6-63.1 HG3 GLU 85 - HD3 PRO 112 lone 5 60 43 18 4.4-29.1 ~3784=10, 3171/3754=6, 3180/3753=2 HG3 GLU 85 - HD3 PRO 412 far 5 60 8 - 2.7-63.3 QB GLN 107 - HD3 PRO 112 far 0 97 0 - 7.5-12.7 HG3 GLU 76 - HD3 PRO 112 far 0 100 0 - 8.0-42.1 HG2 PRO 58 - HD3 PRO 112 far 0 65 0 - 8.2-17.6 HB VAL 119 - HD3 PRO 112 far 0 87 0 - 8.4-13.2 HB VAL 119 - HD3 PRO 412 far 0 87 0 - 8.5-63.6 HB2 GLN 64 - HD3 PRO 112 far 0 100 0 - 9.9-27.4 Violated in 7 structures by 2.10 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 3 assignments used, quality = 0.00: HB3 PRO 58 + HD3 PRO 112 far 0 73 0 - 8.5-18.4 HG LEU 68 + HD3 PRO 112 far 0 97 0 - 9.3-29.7 HB3 PRO 58 + HD3 PRO 412 far 0 73 0 - 9.7-62.9 Violated in 20 structures by 5.96 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 15 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 81 - HD2 PRO 112 poor 15 76 20 - 2.8-32.0 HA GLU 81 - HD2 PRO 412 far 6 76 8 - 3.7-58.6 HA3 GLY 110 - HD2 PRO 112 far 2 98 3 - 2.2-7.1 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 5.4-29.3 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.4-6.5 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 5.6-59.0 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 6.6-26.2 HA LYS 80 - HD2 PRO 112 far 0 83 0 - 7.1-34.7 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 7.4-64.3 HA VAL 104 - HD2 PRO 112 far 0 95 0 - 7.5-14.6 HA LYS 80 - HD2 PRO 412 far 0 83 0 - 7.7-59.2 HA ARG 48 - HD2 PRO 412 far 0 73 0 - 7.7-61.4 HD3 PRO 58 - HD2 PRO 112 far 0 100 0 - 9.7-18.4 HA2 GLY 94 - HD2 PRO 112 far 0 78 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 1 out of 4 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 - 7.3-37.3 HA GLN 64 - HD3 PRO 112 far 0 93 0 - 9.6-29.8 HA PRO 98 - HD3 PRO 112 far 0 65 0 - 9.8-19.3 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 5 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 1.6-4.5 4.6=91, 3734/1.8=86, ~3733=64, ~3732=52...(19) HA2 GLY 110 - HD3 PRO 112 far 4 83 5 - 3.9-7.2 HA ARG 108 - HD3 PRO 112 far 2 92 3 - 5.5-13.0 HA GLN 107 - HD3 PRO 112 far 0 65 0 - 8.8-15.5 HA ALA 61 - HD3 PRO 112 far 0 90 0 - 9.8-24.5 Violated in 2 structures by 0.01 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.3-3.9 3734=99, 1.8/3733=80, 2.9/3732=72, 3762/1.8=68...(20) HA2 GLY 110 - HD2 PRO 112 far 3 65 5 - 3.4-7.1 HA ARG 108 - HD2 PRO 112 far 0 99 0 - 6.5-12.5 HA GLN 107 - HD2 PRO 112 far 0 83 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.4-3.1 3.8=100 Violated in 1 structures by 0.01 A. Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.3-3.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.5-5.3 3732/2.3=86, 3767/1.8=68, 5.7=65, ~3733=52...(21) Violated in 3 structures by 0.11 A. Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.6-5.3 3732/2.3=95, 3766/1.8=65, 5.7=62, ~3733=51...(21) Violated in 3 structures by 0.09 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 2 out of 12 assignments used, quality = 1.00: HA PRO 112 + HD2 PRO 112 OK 100 100 100 100 3.6-4.1 3.6=100 HB3 SER 111 + HD2 PRO 112 OK 97 97 100 100 1.3-3.5 3733=96, 1.8/3734=79, 2.9/3732=71, ~3762=50...(20) HD2 PRO 75 - HD2 PRO 112 far 2 90 3 - 5.6-37.1 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 6.7-21.2 HB3 SER 79 - HD2 PRO 112 far 0 95 0 - 6.8-36.5 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 8.0-23.2 HA GLN 105 - HD2 PRO 112 far 0 97 0 - 8.3-15.0 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 8.5-19.4 HA GLN 59 - HD2 PRO 412 far 0 63 0 - 8.6-65.9 QA GLY 121 - HD2 PRO 412 far 0 99 0 - 8.7-45.1 HA PHE 92 - HD2 PRO 412 far 0 98 0 - 9.2-65.6 HA GLN 71 - HD2 PRO 112 far 0 100 0 - 9.8-35.2 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 3.6-4.1 3.6=100 HB3 SER 111 + HD3 PRO 112 OK 97 97 100 100 1.8-3.8 3733/1.8=79, 4.6=74, 1.8/3762=69, ~3734=56...(19) HA PHE 92 - HD3 PRO 112 far 2 98 3 - 5.4-21.2 HD2 PRO 75 - HD3 PRO 112 far 0 90 0 - 6.1-37.7 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 7.1-19.8 HA PHE 92 - HD3 PRO 412 far 0 98 0 - 8.0-64.6 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 8.1-21.6 HB3 SER 79 - HD3 PRO 112 far 0 95 0 - 8.3-37.0 QA GLY 121 - HD3 PRO 412 far 0 99 0 - 8.5-45.6 HA GLN 105 - HD3 PRO 112 far 0 97 0 - 8.7-14.9 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 8.8-64.7 HA GLN 91 - HD3 PRO 412 far 0 93 0 - 9.3-62.9 HA GLN 71 - HD3 PRO 112 far 0 100 0 - 9.7-35.8 Violated in 0 structures by 0.00 A. Peak 3770 from c13no.peaks (2.53, 4.13, 51.57 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 CYS 69 - HD2 PRO 112 far 0 71 0 - 6.2-27.4 HB3 CYS 69 - HD2 PRO 412 far 0 71 0 - 9.0-57.1 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.62: HB2 GLU 113 + HD2 PRO 112 OK 62 65 100 95 4.2-5.8 1268/549=72, 1.8/3773=28, 8.2=16, ~3782=15...(13) Violated in 13 structures by 0.48 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 10 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG LEU 84 - HD2 PRO 112 far 15 99 15 - 4.4-31.1 HG LEU 84 - HD2 PRO 412 far 5 99 5 - 4.4-57.8 HG LEU 87 - HD2 PRO 112 far 4 87 5 - 5.2-27.1 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 6.6-28.1 HG LEU 87 - HD2 PRO 412 far 0 87 0 - 7.2-54.7 HG LEU 86 - HD2 PRO 412 far 0 81 0 - 7.9-56.7 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 8.5-22.2 HB3 ARG 74 - HD2 PRO 112 far 0 60 0 - 9.3-37.8 HB2 LEU 122 - HD2 PRO 112 far 0 81 0 - 9.8-17.1 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 9 assignments used, quality = 0.99: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.0-3.9 3.0=100 HB3 GLU 113 + HD2 PRO 112 OK 54 85 65 98 5.7-7.3 1.8/3771=77, 4.0/549=59, 8.2=16, ~3782=14...(13) HB3 PRO 109 - HD2 PRO 112 far 2 95 3 - 4.2-8.0 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 7.5-20.2 HB2 LYS 80 - HD2 PRO 112 far 0 68 0 - 7.6-36.5 HG LEU 96 - HD2 PRO 112 far 0 71 0 - 8.0-18.6 HB2 LYS 80 - HD2 PRO 412 far 0 68 0 - 8.4-56.6 HB2 ARG 74 - HD2 PRO 112 far 0 78 0 - 8.5-36.4 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 9.6-39.9 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 = 0.89: HB3 LEU 89 + HD2 PRO 112 OK 74 100 75 99 1.7-22.8 3.1/3775=77, 3754/1.8=58, ~3758=53, ~3753=48...(10) HB3 LEU 62 + HD2 PRO 112 OK 57 92 63 100 5.3-26.7 ~3747=56, ~3748=52, ~2266=52, ~3749=50...(22) HB3 LEU 65 - HD2 PRO 112 far 14 83 18 - 6.4-26.0 HB3 LEU 62 - HD2 PRO 412 far 7 92 8 - 5.6-64.5 HB3 LEU 89 - HD2 PRO 412 far 5 100 5 - 3.6-62.8 ?HB3 LEU 73 - HD2 PRO 112 far 2 85 3 - 6.6-32.6 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 6.9-26.1 HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 7.3-60.6 HB3 LEU 86 - HD2 PRO 412 far 0 98 0 - 8.7-58.7 Violated in 6 structures by 1.62 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 4.70 A): 1 out of 7 assignments used, quality = 0.56: QD1 LEU 89 + HD2 PRO 112 OK 56 68 83 100 1.9-19.9 3753/1.8=68, 3737/3732=66, ~3787=42, 1264/4.8=37...(14) QD2 LEU 93 - HD2 PRO 112 far 15 99 15 - 4.6-16.2 QD1 LEU 89 - HD2 PRO 412 far 7 68 10 - 3.5-36.9 QD2 LEU 93 - HD2 PRO 412 far 2 99 3 - 5.2-37.4 HG LEU 73 - HD2 PRO 112 far 0 100 0 - 7.1-30.3 QD1 LEU 45 - HD2 PRO 412 far 0 57 0 - 9.7-31.8 Violated in 9 structures by 2.05 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 2 out of 10 assignments used, quality = 0.56: QD1 LEU 65 + HG3 PRO 112 OK 36 100 40 90 3.7-20.3 3790/1.8=32, 3793/2.3=31, 2361/3747=30, 3795/2.3=25...(11) QD2 LEU 89 + HG3 PRO 112 OK 31 90 38 90 2.4-20.5 ~3775=24, ~3787=22, 4.8/3813=21, ~3753=20...(14) QD1 LEU 87 - HG3 PRO 112 far 14 93 15 - 3.7-23.0 QD1 LEU 84 - HG3 PRO 112 far 9 93 10 - 3.7-26.9 QD1 LEU 65 - HG3 PRO 412 far 5 100 5 - 4.3-35.5 QD2 LEU 89 - HG3 PRO 412 far 5 90 5 - 4.1-34.8 QD1 LEU 84 - HG3 PRO 412 far 2 93 3 - 4.2-33.7 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 5.1-30.7 Violated in 20 structures by 2.35 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 16 assignments used, quality = 0.90: QG1 VAL 88 + HG3 PRO 112 OK 90 100 90 100 1.7-21.5 3796/2.3=59, 3794/2.3=58, 3789/1.8=56, 2.1/3778=54...(18) QG1 VAL 88 - HG3 PRO 412 far 10 100 10 - 2.2-36.6 QD2 LEU 86 - HG3 PRO 112 far 2 90 3 - 4.0-24.5 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 5.5-17.7 QD1 LEU 93 - HG3 PRO 412 far 0 60 0 - 6.7-36.9 QG1 VAL 77 - HG3 PRO 112 far 0 100 0 - 6.7-34.3 QG1 VAL 77 - HG3 PRO 412 far 0 100 0 - 6.8-31.4 QG2 VAL 77 - HG3 PRO 112 far 0 83 0 - 7.2-32.1 QG2 VAL 77 - HG3 PRO 412 far 0 83 0 - 7.7-31.6 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 8.0-9.8 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 8.1-9.9 QD2 LEU 86 - HG3 PRO 412 far 0 90 0 - 8.3-33.1 QD1 ILE 100 - HG3 PRO 112 far 0 68 0 - 9.2-14.7 QG2 ILE 100 - HG3 PRO 112 far 0 99 0 - 9.4-14.4 Violated in 3 structures by 1.74 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.89: QG2 VAL 88 + HG3 PRO 112 OK 89 99 90 100 1.6-22.9 3149/1.8=91, 2.1/3777=86, ~3789=52, ~3796=49...(13) QG2 VAL 88 - HG3 PRO 412 far 10 99 10 - 2.0-36.3 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 6.2-11.1 Violated in 5 structures by 1.85 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 2 out of 10 assignments used, quality = 0.38: HB3 LEU 65 + HG3 PRO 112 OK 23 90 28 91 4.1-25.8 2364/3777=44, 3.1/3776=39, ~3790=35, 2367/3747=29...(9) HG LEU 62 + HG3 PRO 112 OK 20 63 33 100 3.7-24.1 2.1/3747=71, 2.1/3748=62, ~2266=49, ~3752=45...(23) HB3 LEU 65 - HG3 PRO 412 far 2 90 3 - 5.1-60.3 HG LEU 62 - HG3 PRO 412 far 2 63 3 - 3.5-64.1 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 7.5-26.9 HB3 LEU 93 - HG3 PRO 112 far 0 100 0 - 8.1-17.6 HB3 LEU 93 - HG3 PRO 412 far 0 100 0 - 8.5-66.8 HB3 LEU 86 - HG3 PRO 412 far 0 65 0 - 8.9-61.4 Violated in 16 structures by 2.32 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 3 out of 11 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 30 97 40 78 3.0-29.3 2430/3777=41, 2429/3778=41, 6.3/3776=11, 3836/3747=9...(9) HA GLU 113 + HG3 PRO 112 OK 28 96 30 98 4.1-6.1 3837/3748=30, ~549=28, ~3771=25, 2.9/3814=24...(20) HA LEU 62 - HG3 PRO 112 far 8 60 13 - 4.8-25.8 HA ARG 66 - HG3 PRO 412 far 5 97 5 - 3.2-61.3 HA GLU 81 - HG3 PRO 412 far 4 76 5 - 4.9-61.3 HA3 GLY 110 - HG3 PRO 112 far 2 98 3 - 3.6-9.3 HA GLU 81 - HG3 PRO 112 lone 0 76 33 0 3.8-32.4 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 5.5-63.4 HA LYS 80 - HG3 PRO 112 far 0 83 0 - 6.4-35.1 HA LYS 80 - HG3 PRO 412 far 0 83 0 - 7.6-61.9 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 4 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA ARG 74 - HG3 PRO 112 far 0 100 0 - 6.4-36.9 HA GLN 64 - HG3 PRO 112 far 0 93 0 - 8.0-29.4 HA GLN 64 - HG3 PRO 412 far 0 93 0 - 8.7-61.7 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 3 out of 16 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 66 96 70 99 4.1-5.9 ~549=35, 3837/3750=34, 2.9/3812=33, ~3771=30...(21) HA ARG 66 + HG2 PRO 112 OK 24 97 28 88 3.3-28.3 2429/3149=59, 2430/3789=42, 6.3/3790=22, 3780/1.8=16...(8) HA LEU 62 - HG2 PRO 112 far 9 60 15 - 4.4-25.0 HA3 GLY 110 - HG2 PRO 112 far 5 98 5 - 3.4-9.3 HA GLU 81 - HG2 PRO 412 far 4 76 5 - 4.7-60.1 HA ARG 66 - HG2 PRO 412 far 2 97 3 - 4.8-60.2 HA GLU 81 - HG2 PRO 112 lone 0 76 38 0 2.7-31.3 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 5.9-64.3 HA LYS 80 - HG2 PRO 112 far 0 83 0 - 6.2-33.9 HA LYS 80 - HG2 PRO 412 far 0 83 0 - 8.2-60.6 HD3 PRO 58 - HG2 PRO 112 far 0 100 0 - 8.8-18.6 HA ARG 48 - HG2 PRO 412 far 0 73 0 - 9.2-64.0 HA2 GLY 94 - HG2 PRO 112 far 0 78 0 - 9.4-15.4 HA VAL 104 - HG2 PRO 112 far 0 95 0 - 9.5-15.5 HA ARG 48 - HG2 PRO 112 far 0 73 0 - 9.9-21.1 Violated in 0 structures by 0.00 A. Peak 3783 from c13no.peaks (4.13, 2.54, 28.60 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA ARG 74 - HG2 PRO 112 far 0 100 0 - 6.3-35.6 HA GLN 64 - HG2 PRO 112 far 0 93 0 - 7.4-28.6 HA GLN 64 - HG2 PRO 412 far 0 93 0 - 9.6-63.1 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 2 out of 14 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 OK 20 81 55 46 2.9-24.9 3043/5.0=20, 3033/3789=19, 3041/6.7=13, 3738/6.7=3 QB GLU 85 - HG2 PRO 412 far 4 81 5 - 3.3-47.2 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 5.5-8.1 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 6.0-27.7 QB PRO 75 - HG2 PRO 112 far 0 95 0 - 6.5-32.2 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 6.6-12.0 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 7.5-20.3 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 7.5-47.3 QB GLU 67 - HG2 PRO 412 far 0 83 0 - 7.5-42.0 QB PRO 75 - HG2 PRO 412 far 0 95 0 - 8.0-42.6 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 8.7-20.2 HB3 PRO 58 - HG2 PRO 412 far 0 65 0 - 9.2-63.6 HB2 LEU 118 - HG2 PRO 112 far 0 85 0 - 9.6-13.9 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 9 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-3.0 2.3=100 HB3 GLU 113 - HG2 PRO 112 far 2 85 3 - 4.9-6.9 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 5.2-9.3 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 6.6-19.8 HB2 LYS 80 - HG2 PRO 112 far 0 68 0 - 6.8-35.6 HG LEU 96 - HG2 PRO 112 far 0 71 0 - 7.2-18.5 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 7.9-40.7 HB2 ARG 74 - HG2 PRO 112 far 0 78 0 - 8.2-35.4 HB2 LYS 80 - HG2 PRO 412 far 0 68 0 - 8.3-58.0 Violated in 0 structures by 0.00 A. Peak 3786 from c13no.peaks (1.83, 2.54, 28.60 ppm; 3.34 A): 1 out of 10 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 - 4.1-30.3 HG LEU 84 - HG2 PRO 412 far 0 99 0 - 5.2-59.3 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 5.7-26.2 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 7.1-21.4 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 7.2-27.5 HG LEU 87 - HG2 PRO 412 far 0 87 0 - 8.1-57.3 HG2 GLN 91 - HG2 PRO 412 far 0 97 0 - 8.7-64.0 HG LEU 86 - HG2 PRO 412 far 0 81 0 - 8.8-58.2 HB3 ARG 74 - HG2 PRO 112 far 0 60 0 - 9.3-36.8 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 1 out of 9 assignments used, quality = 0.29: HB3 LEU 89 + HG2 PRO 112 OK 29 71 43 98 3.6-22.3 5.7/3149=39, 4.0/3811=38, 5.7/3789=35, ~3775=35...(13) HB3 LEU 65 - HG2 PRO 112 far 17 98 18 - 4.3-24.8 HB3 LEU 89 - HG2 PRO 412 far 4 71 5 - 3.3-64.4 HB3 LEU 65 - HG2 PRO 412 far 2 98 3 - 4.9-61.2 HB3 LEU 93 - HG2 PRO 412 far 0 97 0 - 7.4-67.6 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 7.5-16.8 HB3 LEU 86 - HG2 PRO 412 far 0 83 0 - 7.7-60.3 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 8.5-25.5 Violated in 18 structures by 3.79 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.89: QG2 VAL 88 + HG2 PRO 112 OK 89 99 90 100 2.3-22.0 3149=99, 3778/1.8=94, 2.1/3789=90, ~3777=76...(13) QG2 VAL 88 - HG2 PRO 412 far 10 99 10 - 3.0-35.3 QG1 VAL 119 - HG2 PRO 112 far 2 68 3 - 6.0-11.5 QG1 VAL 119 - HG2 PRO 412 far 0 68 0 - 9.6-38.3 Violated in 2 structures by 1.62 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 15 assignments used, quality = 0.90: QG1 VAL 88 + HG2 PRO 112 OK 90 100 90 100 1.7-20.7 3777/1.8=90, 2.1/3149=88, 3796/2.3=77, 3794/2.3=76...(19) QG1 VAL 88 - HG2 PRO 412 far 10 100 10 - 1.9-35.7 QD2 LEU 86 - HG2 PRO 112 far 5 90 5 - 5.2-23.4 QD1 LEU 93 - HG2 PRO 112 far 5 60 8 - 5.5-17.0 QD1 LEU 93 - HG2 PRO 412 far 0 60 0 - 6.2-37.6 QG2 VAL 77 - HG2 PRO 112 far 0 83 0 - 6.2-30.9 QG1 VAL 77 - HG2 PRO 112 far 0 100 0 - 6.8-33.1 QG2 VAL 77 - HG2 PRO 412 far 0 83 0 - 7.1-30.5 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 7.5-9.9 QG1 VAL 77 - HG2 PRO 412 far 0 100 0 - 7.6-30.3 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 7.8-9.8 QD2 LEU 86 - HG2 PRO 412 far 0 90 0 - 8.1-32.1 QD1 ILE 100 - HG2 PRO 112 far 0 68 0 - 8.7-15.0 QG2 ILE 100 - HG2 PRO 112 far 0 99 0 - 9.4-14.2 Violated in 2 structures by 1.65 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 1 out of 10 assignments used, quality = 0.74: QD1 LEU 65 + HG2 PRO 112 OK 74 92 83 98 3.5-19.5 3793/2.3=45, 3776/1.8=44, 2361/3749=44, 3795/2.3=39...(11) QD1 LEU 84 - HG2 PRO 112 poor 17 60 28 - 4.4-26.0 QD1 LEU 87 - HG2 PRO 112 poor 17 60 28 - 4.5-21.8 QD1 LEU 65 - HG2 PRO 412 far 9 92 10 - 4.1-36.6 QD2 LEU 93 - HG2 PRO 112 far 3 60 5 - 5.5-15.8 QD2 LEU 93 - HG2 PRO 412 far 2 60 3 - 4.9-37.9 QD1 LEU 84 - HG2 PRO 412 far 2 60 3 - 4.9-32.8 QD1 LEU 87 - HG2 PRO 412 far 2 60 3 - 6.0-29.8 HG LEU 73 - HG2 PRO 112 far 0 76 0 - 8.1-29.3 Violated in 20 structures by 2.36 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.86: QD1 LEU 62 + HB3 PRO 112 OK 86 96 90 100 2.3-18.2 3792/1.8=79, 2.1/3751=69, 3745/2.3=62, 3748/2.3=60...(32) QD1 LEU 62 - HB3 PRO 412 far 10 96 10 - 3.0-36.5 Violated in 3 structures by 1.09 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.76: QD1 LEU 62 + HB2 PRO 112 OK 76 85 90 100 1.8-19.3 2.1/2266=81, 3791/1.8=69, 3745/2.3=58, 3748/2.3=56...(36) QD1 LEU 62 - HB2 PRO 412 far 8 85 10 - 1.8-37.0 Violated in 2 structures by 1.21 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 2 out of 14 assignments used, quality = 0.94: QD1 LEU 65 + HB2 PRO 112 OK 89 100 90 99 3.2-18.1 2361/2266=56, 3790/2.3=48, 3776/2.3=45, 3744/2.3=43...(14) QD2 LEU 89 + HB2 PRO 112 OK 45 90 50 99 2.9-18.5 3744/2.3=40, 3776/2.3=38, ~3775=32, ~3787=30...(16) QD1 LEU 65 - HB2 PRO 412 far 10 100 10 - 3.5-36.3 QD2 LEU 89 - HB2 PRO 412 far 7 90 8 - 4.0-36.9 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 5.8-24.8 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 5.8-21.0 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 5.9-11.7 QD1 LEU 84 - HB2 PRO 412 far 0 93 0 - 6.2-33.8 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 6.7-30.8 QD1 LEU 87 - HB3 PRO 38 far 0 76 0 - 7.3-15.0 QD1 LEU 84 - HB3 PRO 38 far 0 76 0 - 8.9-19.2 QD1 LEU 65 - HB3 PRO 38 far 0 87 0 - 9.5-19.3 Violated in 10 structures by 1.44 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 19 assignments used, quality = 0.90: QG1 VAL 88 + HB2 PRO 112 OK 90 100 90 100 1.8-19.3 3796/1.8=76, 3777/2.3=74, 3789/2.3=61, 2262/2266=53...(19) QG1 VAL 88 - HB2 PRO 412 far 10 100 10 - 2.1-36.8 QD1 LEU 93 - HB2 PRO 112 far 9 60 15 - 4.8-15.7 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 5.8-22.6 QD1 LEU 93 - HB2 PRO 412 far 0 60 0 - 6.1-39.0 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 6.9-9.0 QD2 LEU 86 - HB3 PRO 38 far 0 73 0 - 7.0-15.6 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 7.1-9.6 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 7.7-13.7 QG1 VAL 77 - HB2 PRO 112 far 0 100 0 - 8.0-32.4 QG2 VAL 77 - HB2 PRO 112 far 0 83 0 - 8.0-30.1 QG2 VAL 77 - HB2 PRO 412 far 0 83 0 - 8.5-31.5 QG2 ILE 100 - HB2 PRO 112 far 0 99 0 - 8.7-12.7 QG1 VAL 77 - HB2 PRO 412 far 0 100 0 - 8.9-31.3 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 9.1-14.5 QG1 VAL 77 - HB3 PRO 38 far 0 86 0 - 9.9-22.1 QG1 VAL 88 - HB3 PRO 38 far 0 87 0 - 9.9-19.6 Violated in 2 structures by 1.66 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 2 out of 9 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PRO 112 OK 90 100 90 100 2.3-18.8 3793/1.8=55, 3790/2.3=53, 2361/3751=48, 3776/2.3=48...(14) QD2 LEU 89 + HB3 PRO 112 OK 58 90 65 99 2.6-18.9 3744/2.3=43, 3776/2.3=41, ~3775=36, ~3787=34...(19) QD1 LEU 87 - HB3 PRO 112 far 14 93 15 - 5.1-21.9 QD1 LEU 65 - HB3 PRO 412 far 10 100 10 - 2.8-36.8 QD2 LEU 89 - HB3 PRO 412 far 9 90 10 - 2.8-36.4 QD1 LEU 87 - HB3 PRO 412 far 2 93 3 - 5.4-31.1 QD1 LEU 84 - HB3 PRO 112 far 2 93 3 - 5.5-25.6 QD1 LEU 84 - HB3 PRO 412 far 0 93 0 - 6.0-34.1 Violated in 2 structures by 1.20 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 17 assignments used, quality = 0.90: QG1 VAL 88 + HB3 PRO 112 OK 90 100 90 100 1.5-20.0 3794/1.8=74, 3777/2.3=73, 3789/2.3=60, 3743/2.3=47...(21) QD1 LEU 93 - HB3 PRO 112 far 11 60 18 - 3.9-16.1 QG1 VAL 88 - HB3 PRO 412 far 10 100 10 - 1.5-37.0 QD1 LEU 93 - HB3 PRO 412 far 3 60 5 - 5.0-38.5 QD2 LEU 86 - HB3 PRO 112 far 2 90 3 - 5.2-23.5 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 6.9-13.2 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 7.0-9.3 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 7.1-9.3 QG2 VAL 77 - HB3 PRO 412 far 0 83 0 - 7.4-31.9 QG1 VAL 77 - HB3 PRO 112 far 0 100 0 - 7.6-33.4 QG1 VAL 77 - HB3 PRO 412 far 0 100 0 - 8.0-31.7 QG2 ILE 100 - HB3 PRO 112 far 0 99 0 - 8.3-12.5 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 8.3-14.7 QG2 VAL 77 - HB3 PRO 112 far 0 83 0 - 8.5-31.1 QD2 LEU 86 - HB3 PRO 412 far 0 90 0 - 9.1-33.5 QD2 LEU 118 - HB3 PRO 412 far 0 98 0 - 9.9-34.3 Violated in 2 structures by 1.54 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 12 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 0 99 0 - 5.6-28.9 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 6.7-24.9 HG LEU 84 - HB2 PRO 412 far 0 99 0 - 7.1-60.6 HG LEU 87 - HB3 PRO 38 far 0 70 0 - 7.4-17.9 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 7.4-19.0 HG LEU 86 - HB3 PRO 38 far 0 64 0 - 7.6-21.1 HG2 GLN 91 - HB3 PRO 38 far 0 80 0 - 8.4-20.9 HG2 GLN 91 - HB2 PRO 412 far 0 97 0 - 8.7-63.6 HB3 ARG 74 - HB3 PRO 38 far 0 46 0 - 8.7-19.8 HG LEU 87 - HB2 PRO 412 far 0 87 0 - 8.9-57.5 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 9.2-26.5 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 14 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 PRO 38 far 2 80 3 - 4.3-12.8 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 5.3-17.7 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.4-6.1 QB ARG 46 - HB3 PRO 338 far 0 80 0 - 5.5-51.9 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 6.0-32.1 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 6.3-40.4 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 6.8-9.6 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 7.1-16.3 HB2 ARG 74 - HB3 PRO 38 far 0 83 0 - 7.9-20.1 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.3-10.3 HB2 LEU 93 - HB2 PRO 412 far 0 89 0 - 8.6-66.7 HB3 GLU 81 - HB2 PRO 412 far 0 68 0 - 9.0-62.5 HG LEU 122 - HB2 PRO 112 far 0 81 0 - 9.7-17.3 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 3.0-3.9 3.0=100 HA GLN 64 - HB3 PRO 112 far 0 93 0 - 7.5-27.7 HA PRO 98 - HB3 PRO 112 far 0 65 0 - 7.7-18.2 HA GLN 64 - HB3 PRO 412 far 0 93 0 - 8.2-63.2 HA ARG 74 - HB3 PRO 112 far 0 100 0 - 8.7-35.6 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 18 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.9 3.0=100 HA GLU 113 + HB3 PRO 112 OK 95 96 100 100 3.9-5.7 5.2=56, 3837/3791=49, 2.9/1269=42, ~549=32...(20) HA LEU 62 + HB3 PRO 112 OK 47 60 85 92 3.2-23.9 4.0/3791=51, 4.0/3751=49, 3801/1.8=16, ~1873=14...(12) HA ARG 66 + HB3 PRO 112 OK 33 97 45 75 3.3-27.7 2430/3796=52, 6.3/3795=16, 3780/2.3=16, 3836/3751=12...(7) HA LEU 62 - HB3 PRO 412 far 6 60 10 - 3.5-65.1 HA ARG 66 - HB3 PRO 412 far 5 97 5 - 4.4-61.7 HA GLU 81 - HB3 PRO 112 far 4 76 5 - 5.5-30.7 HA3 GLY 110 - HB3 PRO 112 far 2 98 3 - 5.6-9.5 HA GLU 81 - HB3 PRO 412 far 0 76 0 - 7.0-61.7 HD3 PRO 58 - HB3 PRO 112 far 0 100 0 - 7.7-15.6 HA LYS 80 - HB3 PRO 112 far 0 83 0 - 8.4-33.5 HA2 GLY 94 - HB3 PRO 112 far 0 78 0 - 8.9-13.1 HA ARG 48 - HB3 PRO 412 far 0 73 0 - 9.1-64.1 HA VAL 104 - HB3 PRO 112 far 0 95 0 - 9.3-14.4 HA2 GLY 94 - HB3 PRO 412 far 0 78 0 - 9.5-68.5 HD2 PRO 97 - HB3 PRO 112 far 0 99 0 - 9.5-16.6 HA LYS 80 - HB3 PRO 412 far 0 83 0 - 9.8-62.3 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 9.9-19.9 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 3 out of 15 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.0-4.0 3.0=100 HA GLU 113 + HB2 PRO 112 OK 93 96 98 99 3.8-4.4 5.2=46, 3837/3792=41, 3.6/3807=31, ~549=27...(22) HA LEU 62 + HB2 PRO 112 OK 47 60 88 90 3.4-23.1 4.0/2266=51, 4.0/3792=46, ~1873=12, 1035/2.3=12...(13) HA ARG 66 - HB2 PRO 112 far 17 97 18 - 3.9-26.7 HA LEU 62 - HB2 PRO 412 far 6 60 10 - 4.1-64.0 HA GLU 81 - HB2 PRO 112 far 4 76 5 - 4.7-29.9 HA ARG 66 - HB2 PRO 412 far 2 97 3 - 5.1-61.4 HA3 GLY 110 - HB2 PRO 112 far 0 98 0 - 5.6-10.1 HA ARG 48 - HB3 PRO 38 far 0 57 0 - 6.9-18.1 HA GLU 81 - HB2 PRO 412 far 0 76 0 - 7.0-61.3 HA LYS 80 - HB2 PRO 112 far 0 83 0 - 7.6-32.6 HD3 PRO 58 - HB2 PRO 112 far 0 100 0 - 9.3-17.0 HA ARG 66 - HB3 PRO 38 far 0 81 0 - 9.7-20.3 HA2 GLY 94 - HB2 PRO 112 far 0 78 0 - 9.9-14.5 HD3 PRO 58 - HB2 PRO 412 far 0 100 0 - 10.0-66.2 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-4.0 3.0=100 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 7.2-26.8 HA PRO 98 - HB2 PRO 112 far 0 65 0 - 8.1-19.4 HA GLN 64 - HB2 PRO 412 far 0 93 0 - 8.2-62.6 HA ARG 74 - HB2 PRO 112 far 0 100 0 - 8.3-34.4 HA ARG 74 - HB3 PRO 38 far 0 87 0 - 9.6-20.2 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 4.0-4.8 535/3.6=85, 534/3804=76, 6.5=51, 563/5.8=49...(19) H LEU 118 - HA PRO 112 far 2 90 3 - 6.4-8.5 H ALA 61 - HA PRO 112 far 0 63 0 - 7.1-20.4 H ALA 61 - HA PRO 412 far 0 63 0 - 8.0-68.8 H LEU 118 - HA PRO 412 far 0 90 0 - 9.5-62.7 H ARG 123 - HA PRO 412 far 0 95 0 - 9.5-68.8 Violated in 1 structures by 0.02 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.97: H ALA 115 + HA PRO 112 OK 97 98 100 99 3.0-4.8 543/3.6=50, 534/3803=44, 2.9/3742=43, 1288/3745=37...(16) H GLY 121 - HA PRO 412 far 0 97 0 - 6.4-65.2 H ARG 70 - HA PRO 112 far 0 99 0 - 7.6-28.2 H VAL 104 - HA PRO 112 far 0 97 0 - 8.0-11.8 H GLY 121 - HA PRO 112 far 0 97 0 - 9.4-12.1 Violated in 2 structures by 0.10 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 2 out of 4 assignments used, quality = 0.93: H ALA 116 + HA PRO 112 OK 80 81 100 99 3.1-4.8 565/3804=54, 634/3.6=40, 3.7/3742=39, 978/3745=38...(17) H LEU 89 + HA PRO 112 OK 65 85 78 98 4.2-21.5 1129/3.8=51, 3813/3.8=49, 4.0/3741=47, 3166/3743=44...(12) H LEU 89 - HA PRO 412 far 8 85 10 - 5.1-62.9 H LEU 68 - HA PRO 112 far 0 93 0 - 8.7-27.7 Violated in 0 structures by 0.00 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.29 A): 1 out of 7 assignments used, quality = 0.99: H GLU 114 + HB2 PRO 112 OK 99 99 100 100 4.6-5.9 535/3.9=85, 3803/2.3=57, 6.8=46, 572/6.0=41...(16) H ALA 43 - HB3 PRO 38 poor 12 59 55 36 4.3-9.5 740/8.3=19, ~1528=15, 695/8.6=7 HE21 GLN 71 - HB3 PRO 38 far 2 48 5 - 6.6-19.3 H GLN 82 - HB2 PRO 112 far 0 93 0 - 8.1-32.0 H LEU 118 - HB2 PRO 112 far 0 100 0 - 8.4-10.2 H ALA 43 - HB3 PRO 338 far 0 59 0 - 8.8-69.5 HE21 GLN 71 - HB2 PRO 112 far 0 63 0 - 9.4-30.7 Violated in 7 structures by 0.15 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 2 out of 4 assignments used, quality = 0.97: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 2.9-4.4 3.9=100 H VAL 88 + HB3 PRO 112 OK 48 89 60 91 4.7-24.5 3.9/3796=59, 3814/2.3=26, 2316/3751=22, 3816/3.0=20...(10) H VAL 88 - HB3 PRO 412 far 9 89 10 - 5.3-61.9 H GLY 110 - HB3 PRO 112 far 0 73 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 2 out of 4 assignments used, quality = 0.95: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.3-3.6 3.6=100 H GLY 110 + HA PRO 112 OK 22 73 33 93 6.4-8.5 537/5.8=44, 559/4.8=36, 539/3803=34, 540/3804=31...(11) H VAL 88 - HA PRO 112 far 2 89 3 - 6.3-22.9 H VAL 88 - HA PRO 412 far 0 89 0 - 6.9-60.2 Violated in 0 structures by 0.00 A. Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 2.3-3.9 3.9=100 H VAL 88 - HB2 PRO 112 far 9 89 10 - 5.7-23.5 H VAL 88 - HB2 PRO 412 far 0 89 0 - 6.4-61.6 H GLY 110 - HB2 PRO 112 far 0 73 0 - 7.8-9.9 H VAL 88 - HB3 PRO 38 far 0 71 0 - 8.5-20.9 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 2 out of 7 assignments used, quality = 0.82: H LEU 89 + HG2 PRO 112 OK 77 100 78 100 3.1-23.9 3813/1.8=76, 4.3/3149=64, 1129=60, 4.0/3787=57...(12) H ALA 116 + HG2 PRO 112 OK 21 100 23 92 5.9-7.8 978/3750=45, 977/3749=43, 634/5.0=41, 975/6.3=24...(7) H LEU 89 - HG2 PRO 412 far 5 100 5 - 2.9-63.1 H LEU 68 - HG2 PRO 112 far 0 100 0 - 7.0-29.3 H GLN 59 - HG2 PRO 112 far 0 85 0 - 9.1-21.0 H GLN 59 - HG2 PRO 412 far 0 85 0 - 9.4-64.4 H LEU 68 - HG2 PRO 412 far 0 100 0 - 9.5-59.7 Violated in 12 structures by 0.44 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.96: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 1.7-4.2 549/2.3=84, 5.0=81, 3814/1.8=49, 1269/2.3=46...(24) H VAL 88 + HG2 PRO 112 OK 42 89 48 99 4.2-24.9 1121/3149=71, 3.9/3789=60, 365/3811=40, 3814/1.8=31...(13) H VAL 88 - HG2 PRO 412 far 4 89 5 - 4.4-60.3 H GLY 110 - HG2 PRO 112 far 2 73 3 - 5.7-9.3 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 8 assignments used, quality = 0.80: H LEU 89 + HG3 PRO 112 OK 80 97 83 100 2.7-25.0 1129/1.8=89, 3166/3777=64, 4.3/3778=55, 470/2.3=37...(12) H LEU 89 - HG3 PRO 412 far 10 97 10 - 4.7-64.2 H ALA 116 - HG3 PRO 112 far 7 96 8 - 5.8-7.3 H LEU 68 - HG3 PRO 112 far 0 100 0 - 6.4-30.3 H LEU 68 - HG3 PRO 412 far 0 100 0 - 8.2-58.4 H GLN 59 - HG3 PRO 112 far 0 63 0 - 9.0-19.9 H SER 79 - HG3 PRO 112 far 0 76 0 - 9.1-37.5 H GLN 59 - HG3 PRO 412 far 0 63 0 - 9.3-62.8 Violated in 10 structures by 2.53 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 2 out of 4 assignments used, quality = 0.97: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 1.8-4.1 549/2.3=84, 5.0=80, 3812/1.8=54, 1269/2.3=46...(23) H VAL 88 + HG3 PRO 112 OK 59 89 68 99 4.2-26.1 3.9/3777=68, 3.9/3778=60, 365/3813=51, 3808/2.3=26...(14) H VAL 88 - HG3 PRO 412 far 7 89 8 - 5.4-61.4 H GLY 110 - HG3 PRO 112 far 0 73 0 - 6.3-9.9 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 2 out of 4 assignments used, quality = 0.96: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.7-3.9 549=92, 1268/3771=67, 550/3734=63, 545/3732=61...(18) H VAL 88 + HD2 PRO 112 OK 36 89 48 85 5.0-25.8 3814/2.3=31, 3816/1.8=29, 7.4/3775=27, 3808/3.0=25...(7) H GLY 110 - HD2 PRO 112 far 4 73 5 - 4.0-7.6 H VAL 88 - HD2 PRO 412 far 2 89 3 - 6.1-58.8 Violated in 0 structures by 0.00 A. Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 2 out of 4 assignments used, quality = 0.97: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 2.8-3.9 549/1.8=93, 5.6=75, 545/3.8=62, 550/4.6=60...(25) H VAL 88 + HD3 PRO 112 OK 59 89 70 95 4.1-26.3 3814/2.3=32, 405/411=31, 3808/3.0=27, 3812/2.3=25...(13) H VAL 88 - HD3 PRO 412 far 9 89 10 - 4.6-59.9 H GLY 110 - HD3 PRO 112 far 6 73 8 - 5.3-8.0 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 7 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 1.9-4.9 3819/1.8=76, 535/1266=57, 5.4=51, 1280/3.0=50...(14) H GLU 85 - HG2 GLU 113 far 2 60 3 - 5.4-26.9 H GLU 85 - HG2 GLU 413 far 2 60 3 - 5.5-59.0 H GLN 82 - HG2 GLU 113 far 0 99 0 - 6.7-31.6 H GLN 82 - HG2 GLU 413 far 0 99 0 - 7.3-58.8 H LEU 118 - HG2 GLU 113 far 0 97 0 - 7.8-10.5 HE21 GLN 71 - HG2 GLU 113 far 0 83 0 - 9.7-31.7 Violated in 12 structures by 0.26 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 1.6-3.1 1266=86, 1267/1.8=81, 1268/3.0=71, 3827/3.0=63...(22) H GLY 110 - HG2 GLU 113 far 2 73 3 - 4.3-11.2 H VAL 88 - HG2 GLU 113 far 0 89 0 - 7.5-23.6 H VAL 88 - HG2 GLU 413 far 0 89 0 - 8.0-56.6 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 7 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 2.3-5.0 3817/1.8=79, 3.6/1431=72, 536/1267=66, 4.6/3851=59...(14) H GLN 82 - HG3 GLU 113 far 5 99 5 - 5.7-30.5 H GLU 85 - HG3 GLU 113 far 3 60 5 - 5.4-25.8 H GLU 85 - HG3 GLU 413 far 0 60 0 - 6.7-58.0 H LEU 118 - HG3 GLU 113 far 0 97 0 - 7.1-11.3 H GLN 82 - HG3 GLU 413 far 0 99 0 - 7.7-57.8 HE21 GLN 71 - HG3 GLU 113 far 0 83 0 - 9.3-30.8 Violated in 13 structures by 0.28 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-3.6 1267=100, 1266/1.8=84, 1268/3.0=77, 2.9/1431=75...(20) H GLY 110 - HG3 GLU 113 far 2 92 3 - 5.6-11.2 H VAL 88 - HG3 GLU 113 far 0 68 0 - 7.9-22.6 H VAL 88 - HG3 GLU 413 far 0 68 0 - 9.5-55.6 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 9 assignments used, quality = 0.95: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.7-2.9 2.9=100 H VAL 88 + HA ARG 66 OK 30 46 83 81 3.0-5.6 3.9/3844=47, 3.9/3845=27, 1116/2541=20, ~3139=14...(13) H GLU 113 - HA ARG 66 far 0 49 0 - 6.1-26.9 H GLU 113 - HA ARG 366 far 0 49 0 - 7.2-57.9 H GLY 110 - HA GLU 113 far 0 73 0 - 7.8-9.8 H GLY 110 - HA ARG 66 far 0 35 0 - 9.4-28.6 H GLY 110 - HA GLU 413 far 0 73 0 - 9.5-66.4 H VAL 88 - HA GLU 113 far 0 89 0 - 9.7-21.0 H VAL 88 - HA GLU 413 far 0 89 0 - 9.8-58.4 Violated in 0 structures by 0.00 A. Peak 3822 from c13no.peaks (7.83, 3.80, 61.11 ppm; 4.11 A): 1 out of 7 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.4-3.6 3.6=100 H LEU 118 - HA GLU 113 far 0 100 0 - 6.6-8.3 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 6.7-8.9 H GLN 82 - HA ARG 66 far 0 49 0 - 8.1-13.4 H GLU 114 - HA ARG 66 far 0 56 0 - 8.4-25.7 H GLN 82 - HA GLU 113 far 0 93 0 - 8.6-29.4 H GLU 114 - HA ARG 366 far 0 56 0 - 9.4-55.7 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 9 assignments used, quality = 0.70: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.3-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 30 34 93 97 1.9-6.3 316/3844=39, 311/2541=33, 2.2/103=31, 209/3.0=26...(17) HH2 TRP 72 - HA ARG 66 far 0 57 0 - 6.6-10.9 HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 6.8-12.5 HZ2 TRP 72 - HA ARG 366 far 0 28 0 - 7.7-59.4 H GLU 67 - HA GLU 113 far 0 99 0 - 8.5-25.4 QE PHE 47 - HA GLU 113 far 0 71 0 - 8.9-16.6 HH2 TRP 72 - HA ARG 366 far 0 57 0 - 9.2-59.7 H GLU 67 - HA GLU 413 far 0 99 0 - 9.9-56.5 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 7 assignments used, quality = 0.89: H ALA 116 + HA GLU 113 OK 80 81 100 100 3.4-4.4 2.9/3842=73, 634/2.9=37, 975=36, 978/3837=36...(19) H LEU 68 + HA ARG 66 OK 45 49 98 93 3.5-5.4 217/3.6=62, 973/5.5=34, 6.9=21, 2477/7.0=18...(11) H LEU 89 - HA ARG 66 far 6 43 15 - 5.1-7.6 H LEU 89 - HA GLU 113 far 0 85 0 - 8.0-20.2 H LEU 89 - HA GLU 413 far 0 85 0 - 8.6-61.1 H ALA 116 - HA ARG 66 far 0 40 0 - 9.1-22.9 H SER 79 - HA ARG 66 far 0 49 0 - 9.7-13.4 Violated in 1 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.7-2.9 3.0=100 H GLU 81 - HA ARG 66 far 0 37 0 - 6.9-14.2 H ARG 66 - HA GLU 113 far 0 98 0 - 7.1-23.5 H GLU 81 - HA GLU 113 far 0 76 0 - 7.4-30.3 H ARG 66 - HA GLU 413 far 0 98 0 - 7.6-58.5 H GLU 81 - HA GLU 413 far 0 76 0 - 9.5-58.4 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 15 assignments used, quality = 0.86: H GLU 114 + HB3 GLU 113 OK 74 76 100 98 2.9-4.0 4.6=55, 3817/3.0=46, 3819/3850=45, 3828/1.8=43...(12) H GLN 82 + HB3 GLU 81 OK 46 47 100 97 1.9-3.7 4.6=55, 335/4.0=47, 1058/3.0=46, 2922/1.8=46...(11) H GLU 85 - HB3 GLU 81 poor 10 33 30 - 4.2-6.4 H GLU 114 - HB3 GLU 81 far 0 30 0 - 5.5-30.1 H GLN 82 - HB3 GLU 113 far 0 100 0 - 7.3-30.0 H GLN 82 - HB2 ARG 74 far 0 75 0 - 7.6-13.0 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.8-9.8 H GLU 114 - HB3 GLU 381 far 0 30 0 - 7.9-57.9 H GLU 85 - HB3 GLU 113 far 0 83 0 - 8.1-25.3 H GLU 85 - HB2 ARG 74 far 0 56 0 - 8.1-12.8 H GLU 85 - HB3 GLU 413 far 0 83 0 - 8.4-60.0 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 8.8-12.3 H ALA 42 - HB2 ARG 74 far 0 50 0 - 8.9-16.5 H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.0-15.1 H GLN 82 - HB3 GLU 413 far 0 100 0 - 9.3-59.7 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 10 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.5-3.6 1268/1.8=88, 4.0=82, 1267/3850=59, 1266/3.0=56...(22) H GLU 113 - HB3 GLU 81 far 1 46 3 - 4.1-31.9 H VAL 88 - HB2 ARG 74 far 0 44 0 - 6.0-13.9 H GLY 110 - HB3 GLU 113 far 0 92 0 - 6.7-10.1 H GLU 113 - HB3 GLU 381 far 0 46 0 - 6.8-60.1 H VAL 88 - HB3 GLU 81 far 0 26 0 - 8.6-10.7 H GLY 110 - HB3 GLU 381 far 0 39 0 - 8.9-58.0 H GLY 110 - HB3 GLU 81 far 0 39 0 - 8.9-29.1 H GLY 110 - HB3 GLU 413 far 0 92 0 - 9.2-65.9 H GLU 113 - HB2 ARG 74 far 0 74 0 - 9.8-33.8 Violated in 0 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 2 out of 11 assignments used, quality = 0.97: H GLU 114 + HB2 GLU 113 OK 92 93 100 98 2.0-4.2 1280/1.8=51, 4.6=50, 3817/3.0=45, 3819/3.0=44...(14) H GLN 82 + HB2 GLU 81 OK 64 65 100 98 2.3-4.4 1062/1.8=77, 4.6=50, 1058/3.0=43, 339/4.0=43...(11) H GLU 85 - HB2 GLU 81 poor 12 33 35 - 3.1-7.2 H GLU 114 - HB2 GLU 81 far 1 57 3 - 4.1-28.7 H GLN 82 - HB2 GLU 113 far 0 99 0 - 5.9-31.4 H GLU 114 - HB2 GLU 381 far 0 57 0 - 6.3-56.5 H GLU 85 - HB2 GLU 113 far 0 60 0 - 6.7-26.7 H GLU 85 - HB2 GLU 413 far 0 60 0 - 7.4-60.9 H LEU 118 - HB2 GLU 113 far 0 97 0 - 7.8-10.0 H GLN 82 - HB2 GLU 413 far 0 99 0 - 8.8-60.7 H LEU 118 - QB GLU 99 far 0 54 0 - 9.1-14.0 Violated in 2 structures by 0.01 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 9 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.2-3.0 4.0=83, 3827/1.8=71, 1267/3.0=55, 1266/3.0=52...(21) H GLU 113 - HB2 GLU 81 poor 13 57 23 - 3.4-30.5 H GLY 110 - HB2 GLU 113 far 2 73 3 - 5.2-10.2 H GLU 113 - HB2 GLU 381 far 1 57 3 - 5.2-58.7 H VAL 88 - HB2 GLU 81 far 0 53 0 - 7.1-11.6 H GLY 110 - HB2 GLU 81 far 0 42 0 - 7.9-28.7 H GLY 110 - HB2 GLU 381 far 0 42 0 - 8.7-58.6 H VAL 88 - HB2 GLU 113 far 0 89 0 - 9.1-23.0 H VAL 88 - HB2 GLU 413 far 0 89 0 - 9.5-58.6 Violated in 0 structures by 0.00 A. Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 1 out of 7 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.1-3.6 4.0=92, 3831/1.8=73, 1051/3.0=58, 335/4.6=39...(19) H GLU 81 - HB3 GLU 113 far 0 92 0 - 6.0-31.0 H GLU 81 - HB2 ARG 74 far 0 64 0 - 6.3-14.6 H GLU 81 - HB3 GLU 413 far 0 92 0 - 8.0-57.6 H ARG 66 - HB3 GLU 113 far 0 89 0 - 8.2-24.6 H ARG 66 - HB3 GLU 81 far 0 37 0 - 8.8-17.2 H ARG 66 - HB3 GLU 413 far 0 89 0 - 9.2-57.8 Violated in 0 structures by 0.00 A. Peak 3831 from c13no.peaks (8.68, 2.02, 29.02 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.3-3.6 4.0=91, 3830/1.8=72, 1051/3.0=47, 335/4.6=32...(18) H GLU 81 - HB2 GLU 113 far 6 76 8 - 4.8-32.4 H ARG 66 - HB2 GLU 113 far 0 98 0 - 6.8-25.7 H ARG 66 - HB2 GLU 81 far 0 63 0 - 7.2-16.1 H ARG 66 - HB2 GLU 413 far 0 98 0 - 7.4-58.8 H GLU 81 - HB2 GLU 413 far 0 76 0 - 7.5-58.6 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 3 assignments used, quality = 0.89: QD1 LEU 62 + HG2 GLU 113 OK 89 99 90 100 1.8-21.2 3835/1.8=85, 3837/3.6=75, 2.1/3833=72, 1619/3838=63...(18) QD1 LEU 62 - HG2 GLU 413 far 10 99 10 - 2.8-35.9 Violated in 10 structures by 1.50 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 1 out of 5 assignments used, quality = 0.90: QD2 LEU 62 + HG2 GLU 113 OK 90 100 90 100 3.0-19.6 3834/1.8=82, 2.1/3832=82, ~3835=68, 1618/3838=60...(18) QD2 LEU 62 - HG2 GLU 413 far 10 100 10 - 4.7-34.1 QD1 LEU 73 - HG2 GLU 113 far 0 98 0 - 7.3-23.1 QD1 LEU 73 - HG2 GLU 413 far 0 98 0 - 8.7-28.3 Violated in 12 structures by 1.87 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.54: QD2 LEU 62 + HG3 GLU 113 OK 54 95 58 100 3.9-19.1 2.1/3835=85, 3833/1.8=72, 1275/1267=61, ~3832=58...(17) QD2 LEU 62 - HG3 GLU 413 far 5 95 5 - 5.7-33.4 QD1 LEU 73 - HG3 GLU 113 far 0 87 0 - 7.3-22.2 QD1 LEU 73 - HG3 GLU 413 far 0 87 0 - 8.9-27.5 Violated in 18 structures by 2.54 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.62: QD1 LEU 62 + HG3 GLU 113 OK 62 89 70 100 2.7-20.8 3837/1431=66, 2.1/3834=65, 3832/1.8=65, 1619/3839=60...(16) QD1 LEU 62 - HG3 GLU 413 far 9 89 10 - 4.1-35.0 Violated in 15 structures by 2.20 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 2 out of 6 assignments used, quality = 0.91: QD2 LEU 62 + HA GLU 113 OK 85 100 85 100 3.6-17.3 2.1/3837=79, 1618/3842=60, 1275/2.9=52, 3834/1431=44...(25) QD2 LEU 62 + HA ARG 66 OK 41 57 73 98 3.6-6.2 948/3.0=42, 3148/3844=38, 2262/3845=35, 2315/5.8=29...(17) QD1 LEU 73 - HA ARG 66 poor 19 54 88 39 3.6-7.6 3148/3844=25, 2997/2431=5, 1124/3821=4, 3115/2431=4...(8) QD2 LEU 62 - HA GLU 413 far 10 100 10 - 4.2-35.3 HB3 ARG 44 - HA ARG 66 far 0 57 0 - 6.4-12.1 QD1 LEU 73 - HA GLU 113 far 0 98 0 - 9.2-21.0 Violated in 12 structures by 0.35 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.89: QD1 LEU 62 + HA GLU 113 OK 89 99 90 100 1.6-18.9 1619/3842=62, 1274/2.9=47, 3835/1431=43, 3832/3.6=38...(28) QD1 LEU 62 - HA GLU 413 far 10 99 10 - 1.9-37.3 QD1 LEU 62 - HA ARG 66 far 5 55 10 - 4.3-8.1 Violated in 4 structures by 1.44 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 4.88 A): 1 out of 5 assignments used, quality = 0.93: QB ALA 116 + HG2 GLU 113 OK 93 93 100 100 4.0-5.8 3839/1.8=84, 3842/3.6=81, 1619/3832=60, 1271/1266=55...(9) QG2 THR 56 - HG2 GLU 113 far 0 78 0 - 8.5-20.5 HB2 LEU 73 - HG2 GLU 113 far 0 100 0 - 8.8-29.7 QG2 THR 56 - HG2 GLU 413 far 0 78 0 - 9.7-39.3 Violated in 14 structures by 0.50 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.57: QB ALA 116 + HG3 GLU 113 OK 57 100 58 99 4.2-6.6 3842/1431=73, 3838/1.8=66, 1619/3835=58, 1663/1267=53...(8) HB2 LEU 73 - HG3 GLU 113 far 0 100 0 - 9.4-28.3 Violated in 19 structures by 1.37 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 2 out of 4 assignments used, quality = 0.77: HG LEU 62 + HG2 GLU 113 OK 52 99 53 100 2.7-24.2 2.1/3832=79, 2.1/3833=74, ~3835=65, ~3834=60...(10) QB ALA 115 + HG2 GLU 113 OK 51 99 53 98 5.0-7.0 4.6/3838=53, 1678/3833=51, 5.8/3817=45, 1270/1266=36...(11) HG LEU 62 - HG2 GLU 413 far 5 99 5 - 5.0-62.8 Violated in 10 structures by 0.30 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 63 - HG2 GLU 113 poor 15 100 23 67 4.0-25.3 5.8/3832=37, 5.8/3833=36, 6.3/3840=16 QB ALA 117 - HG2 GLU 113 far 12 71 18 - 5.8-8.2 HG3 ARG 70 - HG2 GLU 113 far 4 85 5 - 5.3-32.3 QB ALA 63 - HG2 GLU 413 far 2 100 3 - 6.3-33.0 QG ARG 108 - HG2 GLU 113 far 0 85 0 - 6.8-15.6 QB ALA 117 - HG2 GLU 413 far 0 71 0 - 9.6-32.7 Violated in 20 structures by 1.19 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 9 assignments used, quality = 0.92: QB ALA 116 + HA GLU 113 OK 92 93 100 99 2.3-3.5 1623=65, 1619/3837=41, 1271/2.9=33, 3839/1431=32...(15) HB2 LEU 73 - HA ARG 66 far 0 57 0 - 6.1-9.9 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 6.4-9.5 QB ALA 116 - HA ARG 66 far 0 49 0 - 7.1-17.9 QB ALA 116 - HA ARG 366 far 0 49 0 - 8.3-31.3 QG2 THR 56 - HA GLU 113 far 0 78 0 - 8.5-19.0 QG2 THR 56 - HA GLU 413 far 0 78 0 - 9.2-39.0 QG2 THR 56 - HA ARG 66 far 0 38 0 - 9.6-11.9 Violated in 6 structures by 0.15 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.53: QG2 VAL 88 + HA ARG 66 OK 53 53 100 99 1.7-4.5 2425/2.5=51, 3144/3.3=45, 944/3.0=44, 2.1/3845=34...(23) QG2 VAL 88 - HA GLU 413 far 0 97 0 - 6.0-33.7 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.2-9.2 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 6.3-18.9 QG1 VAL 119 - HA ARG 66 far 0 29 0 - 8.2-14.9 Violated in 3 structures by 0.09 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 2 out of 18 assignments used, quality = 0.70: QG1 VAL 88 + HA ARG 66 OK 58 58 100 100 2.2-4.0 2.1/3844=86, 3147/2.5=83, 945/3.0=63, 2412/3.3=48...(27) QG1 VAL 88 + HA GLU 113 OK 28 100 30 95 4.7-17.8 2270/3837=45, 3796/5.2=36, 3794/5.2=36, 2262/3836=27...(9) QD2 LEU 86 - HA ARG 66 far 5 46 10 - 5.1-9.0 QG1 VAL 88 - HA GLU 413 far 3 100 3 - 4.8-34.1 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 5.8-7.7 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 6.2-14.4 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 6.5-9.5 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 7.0-12.9 QG2 VAL 77 - HA GLU 113 far 0 81 0 - 7.0-27.5 QG1 VAL 77 - HA GLU 113 far 0 100 0 - 7.3-29.7 QD1 LEU 93 - HA GLU 413 far 0 63 0 - 7.8-37.9 QD1 LEU 93 - HA ARG 66 far 0 29 0 - 8.3-12.6 QD1 ILE 100 - HA GLU 113 far 0 65 0 - 8.7-13.5 QD2 LEU 86 - HA GLU 113 far 0 89 0 - 8.8-20.0 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 9.0-13.2 QG1 VAL 77 - HA ARG 66 far 0 57 0 - 9.1-15.1 QG1 VAL 77 - HA ARG 366 far 0 57 0 - 9.7-34.0 Violated in 2 structures by 0.02 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 9 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 5.1-23.4 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 6.0-28.3 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 6.1-23.7 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 7.9-66.0 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 8.8-65.7 QG GLN 82 - HG3 GLU 413 far 0 60 0 - 8.8-42.5 HG3 GLN 64 - HG3 GLU 113 far 0 99 0 - 9.7-27.2 QB GLU 90 - HG3 GLU 113 far 0 100 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 7 assignments used, quality = 0.99: HG3 GLU 113 + HG2 GLU 113 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HG2 GLU 113 far 2 97 3 - 3.9-32.7 HG3 GLU 81 - HG2 GLU 413 far 0 97 0 - 4.3-58.4 HG3 GLU 85 - HG2 GLU 413 far 0 63 0 - 5.1-59.9 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 5.4-26.2 HG3 GLU 67 - HG2 GLU 113 far 0 76 0 - 7.5-32.3 HB2 MET 83 - HG2 GLU 113 far 0 97 0 - 9.0-29.3 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 15 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 16 22 73 - 2.6-5.3 HG2 GLU 113 - HB3 GLU 81 far 2 44 5 - 4.2-32.0 QB GLU 90 - HB2 ARG 74 far 2 75 3 - 3.3-17.3 HG3 GLN 59 - HB3 GLU 113 far 2 71 3 - 4.5-24.4 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 4.8-24.5 HG2 GLU 113 - HB3 GLU 381 far 0 44 0 - 5.3-58.6 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 6.3-9.5 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 6.5-65.4 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 6.8-65.5 QB GLU 90 - HB2 ARG 374 far 0 75 0 - 7.0-41.6 QB GLU 90 - HB3 GLU 81 far 0 47 0 - 7.2-13.0 QG GLN 82 - HB3 GLU 113 far 0 60 0 - 7.5-28.0 HG2 GLU 113 - HB2 ARG 74 far 0 71 0 - 8.2-33.6 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 8.5-12.9 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 15 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.3-3.0 3.0=99, 2907/3.0=39, 495/1.8=28, 2913/4.0=22...(9) HG3 GLU 113 - HB3 GLU 81 far 7 45 15 - 2.4-31.0 HG3 GLU 81 - HB3 GLU 113 far 2 97 3 - 4.0-31.2 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 4.7-9.6 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 5.4-8.6 HG3 GLU 113 - HB3 GLU 381 far 0 45 0 - 5.4-57.5 HG3 GLU 81 - HB3 GLU 413 far 0 97 0 - 6.6-59.3 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 6.7-9.0 HG3 GLU 85 - HB3 GLU 413 far 0 63 0 - 7.0-60.9 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 7.9-24.7 HG3 GLU 113 - HB2 ARG 74 far 0 73 0 - 8.0-32.3 HG3 GLU 85 - HB2 ARG 74 far 0 40 0 - 9.1-15.1 HG3 GLU 81 - HB2 ARG 74 far 0 69 0 - 9.1-16.3 HG3 GLU 85 - HB2 ARG 374 far 0 40 0 - 9.6-57.2 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 1 out of 10 assignments used, quality = 0.99: HB3 GLU 113 + HG3 GLU 113 OK 99 100 100 99 2.3-3.0 3.0=99 HB3 GLU 81 - HG3 GLU 113 far 12 83 15 - 2.4-31.0 HB3 PRO 112 - HG3 GLU 113 far 2 97 3 - 4.4-7.6 HB3 GLU 81 - HG3 GLU 413 far 0 83 0 - 5.4-57.5 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 6.4-11.1 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 7.7-19.6 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 7.9-22.5 HB2 ARG 74 - HG3 GLU 113 far 0 100 0 - 8.0-32.3 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 9.6-37.7 HB2 LEU 93 - HG3 GLU 113 far 0 97 0 - 9.8-16.1 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 7 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=96, 1.8/3850=66, 3.0/1431=41, 1268/1267=29...(9) HB2 GLU 81 - HG3 GLU 113 poor 19 97 20 - 2.0-29.7 HB2 GLU 81 - HG3 GLU 413 far 2 97 3 - 4.3-56.1 QB GLN 82 - HG3 GLU 113 far 0 71 0 - 6.8-27.2 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 8.2-17.3 QB GLN 82 - HG3 GLU 413 far 0 71 0 - 9.2-42.1 HB3 GLU 60 - HG3 GLU 113 far 0 85 0 - 9.6-26.1 Violated in 7 structures by 0.01 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 10 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 GLU 81 - HG2 GLU 113 far 4 83 5 - 4.2-32.0 HB3 PRO 112 - HG2 GLU 113 far 2 97 3 - 4.2-6.3 HB3 GLU 81 - HG2 GLU 413 far 0 83 0 - 5.3-58.6 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 6.6-19.8 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 6.9-10.6 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 7.4-23.3 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 8.1-37.6 HB2 ARG 74 - HG2 GLU 113 far 0 100 0 - 8.2-33.6 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 9.3-58.0 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 9 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 GLU 81 - HG2 GLU 113 far 17 97 18 - 2.8-30.6 HB2 GLU 81 - HG2 GLU 413 far 2 97 3 - 4.1-57.2 QB GLN 82 - HG2 GLU 113 far 0 71 0 - 7.4-28.3 HB3 GLU 60 - HG2 GLU 113 far 0 85 0 - 8.1-25.5 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 8.5-17.8 QB GLN 82 - HG2 GLU 413 far 0 71 0 - 8.8-43.0 HB2 ARG 103 - HG2 GLU 113 far 0 63 0 - 9.9-17.8 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 10.0-65.1 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 19 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 LEU 65 - HA ARG 66 poor 14 31 45 - 3.7-5.6 HB3 PRO 112 - HA ARG 66 far 3 52 5 - 3.3-27.7 HB3 PRO 112 - HA GLU 113 far 2 97 3 - 3.9-5.7 HB3 PRO 112 - HA ARG 366 far 1 52 3 - 4.4-61.7 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 5.5-29.9 QB ALA 61 - HA ARG 66 far 0 32 0 - 5.9-9.7 QB ALA 61 - HA GLU 113 far 0 68 0 - 6.5-17.1 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.1-9.0 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 7.4-15.6 QB ALA 61 - HA GLU 413 far 0 68 0 - 7.4-37.3 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 7.8-20.1 HB2 ARG 74 - HA ARG 66 far 0 58 0 - 7.9-13.1 HB3 GLU 113 - HA ARG 66 far 0 58 0 - 8.5-25.4 QB ARG 46 - HA ARG 66 far 0 57 0 - 8.5-11.4 HB3 GLU 81 - HA GLU 413 far 0 83 0 - 8.7-60.2 HB3 GLU 113 - HA ARG 366 far 0 58 0 - 8.9-57.5 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 9.2-14.7 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 9.7-58.4 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 31 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 2 83 3 - 2.9-32.0 HG LEU 122 - QB GLU 99 far 0 49 0 - 4.0-11.4 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 4.3-29.2 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 4.9-9.4 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 5.1-6.8 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 5.2-18.8 HB3 GLU 113 - HB2 GLU 381 far 0 67 0 - 5.5-58.0 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 5.6-31.2 HB2 LEU 93 - QB GLU 399 far 0 53 0 - 5.8-56.1 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 6.2-18.0 HB3 GLU 81 - HB2 GLU 413 far 0 83 0 - 6.2-60.5 QB ALA 61 - QB GLU 399 far 0 33 0 - 7.2-30.8 HB2 ARG 74 - HB2 GLU 81 far 0 67 0 - 7.3-16.3 HG LEU 122 - QB GLU 399 far 0 49 0 - 7.4-61.6 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 7.8-10.4 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 7.8-22.2 HB3 PRO 112 - HB2 GLU 381 far 0 61 0 - 8.0-61.8 HB3 ARG 103 - QB GLU 399 far 0 58 0 - 8.1-61.4 QB ALA 61 - QB GLU 99 far 0 33 0 - 8.5-12.0 HB2 LEU 93 - HB2 GLU 81 far 0 61 0 - 8.6-19.4 HB2 LEU 65 - HB2 GLU 81 far 0 37 0 - 8.7-15.9 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 8.7-19.1 HG LEU 118 - QB GLU 99 far 0 49 0 - 9.0-12.3 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 9.1-35.6 HB2 ARG 74 - HB2 GLU 113 far 0 100 0 - 9.3-32.8 HB2 LEU 93 - HB2 GLU 113 far 0 97 0 - 9.5-16.8 QB ALA 61 - HB2 GLU 81 far 0 38 0 - 9.6-18.4 HB2 LEU 65 - QB GLU 399 far 0 31 0 - 9.8-50.4 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 9.9-58.7 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 = 1.00: HA PRO 109 + QB GLU 114 OK 100 100 100 100 1.7-4.5 553/3857=59, 3867/2.5=59, 3862/2.5=56, 573/3859=52...(15) HB2 SER 79 - QB GLU 114 far 0 85 0 - 6.9-28.0 HA SER 79 - QB GLU 114 far 0 85 0 - 8.9-29.6 HA PRO 109 - QB GLU 414 far 0 100 0 - 9.0-47.9 HA PRO 126 - QB GLU 114 far 0 65 0 - 9.6-21.9 Violated in 2 structures by 0.02 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + QB GLU 114 OK 100 100 100 100 2.2-3.5 1260=61, 555/2.5=50, 1259/2.5=49, 563/1277=45...(21) H GLN 107 - QB GLU 114 far 0 98 0 - 5.6-10.3 H GLN 107 - QB GLU 414 far 0 98 0 - 7.2-48.1 H SER 111 - QB GLU 414 far 0 100 0 - 9.9-44.0 Violated in 6 structures by 0.09 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 2 out of 5 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 28 100 35 80 3.8-6.4 574/1292=31, 1303=21, 3872/2.5=20, 4.8/3880=15...(10) H ARG 123 - QB GLU 414 far 0 60 0 - 7.1-52.5 H GLN 82 - QB GLU 114 far 0 90 0 - 7.2-25.9 H LEU 118 - QB GLU 414 far 0 100 0 - 8.6-47.3 Violated in 0 structures by 0.00 A. Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A): 1 out of 7 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.2-3.2 4.0=75, 534/1277=62, 1281/2.5=52, 3865/2.5=48...(22) H VAL 104 - QB GLU 114 far 0 83 0 - 5.2-12.7 H GLY 121 - QB GLU 414 far 0 83 0 - 6.6-49.3 H GLY 121 - QB GLU 114 far 0 83 0 - 7.9-10.3 H GLY 128 - QB GLU 114 far 0 99 0 - 8.8-24.2 H VAL 104 - QB GLU 414 far 0 83 0 - 9.7-50.2 H GLN 91 - QB GLU 114 far 0 63 0 - 9.7-15.8 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 7 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.2-5.0 3874/2.5=95, 565/3859=88, 1691/5.0=64, 533/1292=55...(14) H GLN 59 - QB GLU 114 far 0 92 0 - 7.2-19.1 H LEU 89 - QB GLU 114 far 0 100 0 - 7.6-18.2 H LEU 89 - QB GLU 414 far 0 100 0 - 7.7-40.2 H GLY 127 - QB GLU 114 far 0 92 0 - 8.9-22.4 H GLN 59 - QB GLU 414 far 0 92 0 - 9.5-48.6 H GLN 101 - QB GLU 114 far 0 99 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: H GLU 113 + QB GLU 114 OK 100 100 100 100 3.9-5.3 535/1277=66, 3875/2.5=56, 543/3859=47, 6.1=30...(20) H GLY 110 + QB GLU 114 OK 94 95 100 100 2.4-5.0 537/3857=63, 3693/3856=54, 1253/2.5=53, 1254=51...(17) H GLY 110 - QB GLU 414 far 0 95 0 - 8.0-44.9 H VAL 88 - QB GLU 114 far 0 63 0 - 8.8-19.4 Violated in 3 structures by 0.02 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.95: HA PRO 109 + HG3 GLU 114 OK 95 100 95 100 1.9-7.0 3867/1.8=83, 3856/2.5=82, 553/3863=60, 573/3865=56...(7) HB2 SER 79 - HG3 GLU 114 far 0 85 0 - 8.2-29.5 HA PRO 126 - QG GLU 54 far 0 64 0 - 8.4-24.4 HA SER 79 - HG3 GLU 114 far 0 85 0 - 9.9-31.5 Violated in 7 structures by 0.28 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 2.1-5.6 3857/2.5=86, 1259/1.8=85, 555/502=67, 563/3864=61...(12) H GLN 107 - HG3 GLU 114 far 0 98 0 - 7.9-12.5 Violated in 9 structures by 0.31 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 1.8-4.6 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 - 4.3-8.8 H ARG 123 - QG GLU 54 far 2 60 3 - 5.3-15.8 H GLN 82 - HG3 GLU 114 far 0 89 0 - 7.2-27.2 H ARG 123 - QG GLU 354 far 0 60 0 - 8.1-57.9 H LEU 118 - HG3 GLU 414 far 0 99 0 - 8.9-63.6 H ARG 123 - HG3 GLU 414 far 0 58 0 - 8.9-68.9 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 7 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 2.1-4.8 1281/1.8=82, 3859/2.5=81, 534/3864=71, 3.6/502=70...(19) H GLY 121 - HG3 GLU 414 far 0 81 0 - 7.0-65.4 H GLY 121 - HG3 GLU 114 far 0 81 0 - 7.2-12.6 H GLN 91 - QG GLU 354 far 0 63 0 - 7.6-51.7 H VAL 104 - HG3 GLU 114 far 0 81 0 - 7.9-14.2 H VAL 104 - QG GLU 54 far 0 83 0 - 8.0-14.6 H GLY 121 - QG GLU 54 far 0 83 0 - 8.3-15.2 Violated in 13 structures by 0.17 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 2 out of 4 assignments used, quality = 0.88: H GLU 113 + HG3 GLU 114 OK 72 99 73 100 3.5-7.1 535/3864=73, 3875/502=63, 543/3865=54, 3861/2.5=42...(15) H GLY 110 + HG3 GLU 114 OK 58 93 63 100 2.6-6.8 1253=72, 1252/1.8=67, 537/3863=62, 3693/3862=59...(11) H VAL 88 - HG3 GLU 114 far 0 61 0 - 8.9-20.2 H GLY 110 - HG3 GLU 414 far 0 93 0 - 9.2-62.8 Violated in 6 structures by 0.06 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.95: HA PRO 109 + HG2 GLU 114 OK 95 100 95 100 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 0 85 0 - 7.9-31.2 HB2 SER 79 - HG2 GLU 414 far 0 85 0 - 9.7-52.8 Violated in 10 structures by 0.45 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 2.4-5.0 1259=100, 3857/2.5=88, 3863/1.8=81, 555/504=68...(12) H GLN 107 - HG2 GLU 114 far 0 98 0 - 6.2-12.4 Violated in 3 structures by 0.09 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.94: H GLU 114 + HG2 GLU 114 OK 94 95 100 100 1.9-4.3 1276=74, 1277/2.5=69, 3864/1.8=61, 3.0/504=58...(17) H LEU 118 - HG2 GLU 114 far 5 98 5 - 4.5-8.9 H GLN 82 - HG2 GLU 114 far 0 99 0 - 7.3-28.9 H GLN 82 - HG2 GLU 414 far 0 99 0 - 9.3-54.9 Violated in 4 structures by 0.11 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 2.7-4.7 1281=92, 3859/2.5=79, 3865/1.8=75, 534/3869=73...(19) H VAL 104 - HG2 GLU 114 far 0 83 0 - 7.4-14.3 H GLY 121 - HG2 GLU 414 far 0 83 0 - 8.6-65.1 H GLY 121 - HG2 GLU 114 far 0 83 0 - 8.8-12.7 Violated in 4 structures by 0.05 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 2 out of 3 assignments used, quality = 0.94: H GLU 113 + HG2 GLU 114 OK 80 95 85 100 3.6-6.9 536/3869=70, 3875/504=64, 543/3870=50, 3866/1.8=40...(14) H GLY 110 + HG2 GLU 114 OK 72 76 95 99 2.8-5.8 1253/1.8=61, 3.6/3867=58, 537/1259=57, 1252=56...(11) H VAL 88 - HG2 GLU 114 far 0 87 0 - 9.7-21.8 Violated in 3 structures by 0.07 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 118 + HA GLU 114 OK 54 100 68 79 3.8-6.4 574/577=43, 4.8/3882=29, 586/5.4=14, 3858/2.5=14...(8) H ARG 123 - HA GLU 414 far 0 60 0 - 8.0-70.3 H GLN 82 - HA GLU 114 far 0 90 0 - 9.3-27.2 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.4-3.6 3.6=100 H VAL 104 - HA GLU 114 far 0 60 0 - 6.9-13.4 H GLY 121 - HA GLU 114 far 0 60 0 - 7.6-10.1 H GLY 121 - HA GLU 414 far 0 60 0 - 8.0-66.8 H GLN 91 - HA TYR 52 far 0 52 0 - 8.2-12.8 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 8 assignments used, quality = 0.97: H ALA 116 + HA GLU 114 OK 97 100 100 97 3.4-4.7 565/3.6=53, 962=41, 533/577=38, 976/2.5=35...(13) H GLN 59 - HA GLU 114 far 0 92 0 - 5.7-22.4 H GLN 59 - HA TYR 52 far 0 58 0 - 7.4-9.5 H GLN 101 - HA TYR 52 far 0 65 0 - 8.7-13.0 H GLN 101 - HA TYR 352 far 0 65 0 - 8.8-75.5 H GLN 59 - HA GLU 414 far 0 92 0 - 8.9-65.4 H ALA 116 - HA TYR 52 far 0 69 0 - 9.4-17.0 H LEU 89 - HA GLU 114 far 0 100 0 - 10.0-18.4 Violated in 19 structures by 0.60 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.94: H GLU 113 + HA GLU 114 OK 94 95 100 100 4.8-5.4 536/3.0=75, 543/3.6=52, 634/3874=42, 3861/2.5=36...(15) H GLY 110 - HA GLU 114 far 8 76 10 - 5.1-7.5 H GLY 110 - HA GLU 414 far 0 76 0 - 7.0-63.4 Violated in 20 structures by 0.75 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 1 out of 26 assignments used, quality = 0.52: QD2 LEU 118 + HG3 GLU 114 OK 52 98 58 92 2.0-5.9 3879/1.8=50, 3882/502=32, 3880/2.5=29, 1278/3864=23...(12) QD1 LEU 118 - HG3 GLU 114 poor 18 68 33 82 1.9-7.1 ~3879=31, 3924/3862=19, 3880/2.5=19, ~3880=18...(10) QD1 ILE 100 - QG GLU 54 poor 17 66 50 52 1.8-8.9 3485/2190=26, 3486/2191=21, 2731/3.3=8, ~3481=4...(8) QG2 ILE 100 - QG GLU 54 poor 13 98 30 46 3.4-8.9 237/2190=22, 249/2191=17, 1612/2.1=8, ~2731=4...(6) QG1 VAL 77 - HG3 GLU 114 far 7 100 8 - 3.9-28.8 QG2 VAL 77 - HG3 GLU 114 far 4 83 5 - 4.5-26.5 QD1 ILE 100 - QG GLU 354 far 3 66 5 - 2.9-35.3 QG2 ILE 100 - QG GLU 354 far 2 98 3 - 4.7-33.9 QD1 LEU 93 - HG3 GLU 114 far 2 60 3 - 4.7-12.4 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 5.3-59.6 QD1 LEU 93 - HG3 GLU 414 far 0 60 0 - 5.5-33.9 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 6.0-11.0 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 6.7-17.1 QG1 VAL 77 - HG3 GLU 414 far 0 100 0 - 6.8-27.8 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 6.9-30.4 QG2 VAL 77 - HG3 GLU 414 far 0 83 0 - 7.8-27.7 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 8.0-14.3 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 8.4-13.7 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 8.4-14.1 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 8.8-13.7 QD2 LEU 118 - HG3 GLU 414 far 0 98 0 - 9.0-36.3 QD1 LEU 93 - QG GLU 354 far 0 58 0 - 9.0-30.8 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 9.1-13.6 QG1 VAL 88 - QG GLU 354 far 0 99 0 - 9.2-27.1 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 9.5-18.6 QD1 LEU 118 - HG3 GLU 414 far 0 68 0 - 9.5-38.1 Violated in 17 structures by 1.00 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 16 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 81 - HG3 GLU 114 far 0 76 0 - 4.1-27.2 HG2 GLU 81 - HG3 GLU 414 far 0 76 0 - 5.8-55.0 HG2 GLU 76 - HG3 GLU 114 far 0 99 0 - 5.9-35.3 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 6.4-10.9 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 6.5-11.7 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 6.9-12.0 QG GLN 105 - QG GLU 354 far 0 98 0 - 6.9-43.6 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 7.0-23.1 HG2 GLN 101 - QG GLU 354 far 0 81 0 - 7.4-60.6 HB2 PRO 98 - QG GLU 354 far 0 99 0 - 7.5-63.6 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 7.8-58.1 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 8.2-10.2 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 8.2-20.6 HG2 GLU 85 - HG3 GLU 414 far 0 100 0 - 8.6-56.2 HB2 PRO 58 - HG3 GLU 414 far 0 100 0 - 8.9-64.2 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 10 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 76 - HG2 GLU 114 far 2 95 3 - 3.6-38.6 QB GLN 107 - HG2 GLU 114 far 2 63 3 - 3.3-9.8 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 5.8-19.5 HB2 LEU 89 - HG2 GLU 414 far 0 100 0 - 7.1-58.2 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 7.8-23.4 HG3 GLU 85 - HG2 GLU 414 far 0 96 0 - 7.8-55.9 HG2 PRO 58 - HG2 GLU 114 far 0 97 0 - 8.6-20.9 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 8.7-12.2 QB GLN 107 - HG2 GLU 414 far 0 63 0 - 9.6-44.4 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 14 assignments used, quality = 0.68: QD2 LEU 118 + HG2 GLU 114 OK 60 98 65 94 2.5-5.9 3876/1.8=41, 3882/504=35, 3880/2.5=34, 1278/3869=27...(13) QD1 LEU 118 + HG2 GLU 114 OK 20 68 35 85 2.6-7.3 ~3876=26, 3924/3867=23, 3880/2.5=22, ~3880=21...(11) QG1 VAL 77 - HG2 GLU 114 far 10 100 10 - 2.9-30.2 QG2 VAL 77 - HG2 GLU 114 far 8 83 10 - 4.2-27.9 QD1 LEU 93 - HG2 GLU 114 far 2 60 3 - 4.6-13.6 QD1 LEU 93 - HG2 GLU 414 far 0 60 0 - 6.0-34.9 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 6.2-18.3 QG1 VAL 88 - HG2 GLU 414 far 0 100 0 - 6.8-31.5 QG1 VAL 77 - HG2 GLU 414 far 0 100 0 - 7.4-27.5 QG2 ILE 100 - HG2 GLU 114 far 0 99 0 - 8.2-13.9 QG2 VAL 77 - HG2 GLU 414 far 0 83 0 - 8.3-26.6 QD1 ILE 100 - HG2 GLU 114 far 0 68 0 - 8.9-14.4 QD2 LEU 86 - HG2 GLU 114 far 0 90 0 - 9.1-20.0 Violated in 16 structures by 0.89 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 16 assignments used, quality = 0.98: QD2 LEU 118 + QB GLU 114 OK 95 98 98 100 1.7-4.3 3879/2.5=56, 3882/2.5=50, 3876/2.5=41, 3937/5.3=38...(20) QD1 LEU 118 + QB GLU 114 OK 62 68 93 99 1.8-6.3 ~3882=45, ~3879=35, 3924/3856=32, 2.1/3932=29...(21) QD1 LEU 93 - QB GLU 114 poor 17 60 28 - 4.1-12.7 QG1 VAL 77 - QB GLU 114 far 10 100 10 - 2.8-26.5 QG2 VAL 77 - QB GLU 114 far 8 83 10 - 4.9-24.5 QG1 VAL 88 - QB GLU 114 far 2 100 3 - 5.4-16.6 QD1 LEU 93 - QB GLU 414 far 0 60 0 - 5.9-20.8 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 5.9-12.2 QG1 VAL 88 - QB GLU 414 far 0 100 0 - 6.2-17.8 QG1 VAL 77 - QB GLU 414 far 0 100 0 - 6.4-13.2 QG2 VAL 77 - QB GLU 414 far 0 83 0 - 6.7-12.5 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 7.7-12.2 QD2 LEU 118 - QB GLU 414 far 0 98 0 - 8.6-22.7 QD1 LEU 118 - QB GLU 414 far 0 68 0 - 8.7-24.6 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 9.1-17.6 QG2 ILE 100 - QB GLU 414 far 0 99 0 - 10.0-25.5 Violated in 0 structures by 0.00 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 119 + HA GLU 114 far 0 98 0 - 6.0-8.7 QG1 VAL 119 + HA TYR 52 far 0 65 0 - 6.4-10.6 QG1 VAL 119 + HA TYR 352 far 0 65 0 - 7.0-42.9 QG2 VAL 88 + HA GLU 414 far 0 98 0 - 7.4-29.9 QG2 VAL 88 + HA GLU 114 far 0 98 0 - 7.8-17.9 QG2 VAL 88 + HA TYR 52 far 0 65 0 - 8.4-11.4 Violated in 20 structures by 2.09 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 26 assignments used, quality = 0.55: QD2 LEU 118 + HA GLU 114 OK 55 63 93 94 2.4-5.6 1278/3.0=35, 3879/504=30, 3880/2.5=26, 3876/502=23...(13) QQG VAL 104 - HA GLU 114 far 5 92 5 - 2.9-8.4 QG1 VAL 77 - HA GLU 114 far 2 90 3 - 4.9-28.1 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 6.0-10.6 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 6.2-43.9 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 6.3-11.8 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 6.4-10.3 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 6.6-11.7 QQG VAL 104 - HA GLU 414 far 0 92 0 - 6.7-21.8 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 6.9-16.8 QG2 VAL 77 - HA GLU 114 far 0 100 0 - 6.9-25.9 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 7.2-45.5 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 7.2-12.6 QG1 VAL 88 - HA GLU 414 far 0 83 0 - 7.6-31.1 QQG VAL 104 - HA TYR 52 far 0 58 0 - 8.2-14.0 QQG VAL 104 - HA TYR 352 far 0 58 0 - 8.4-27.2 QD1 ILE 100 - HA GLU 114 far 0 99 0 - 8.5-12.9 QD2 LEU 122 - HA GLU 414 far 0 85 0 - 8.7-43.0 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 8.8-13.1 QD1 LEU 122 - HA TYR 52 far 0 53 0 - 9.2-12.7 QG1 VAL 77 - HA GLU 414 far 0 90 0 - 9.4-28.9 QD2 LEU 118 - HA TYR 52 far 0 36 0 - 9.4-14.5 QG2 VAL 77 - HA GLU 414 far 0 100 0 - 9.7-28.0 QD2 LEU 118 - HA TYR 352 far 0 36 0 - 9.7-38.3 QD1 LEU 122 - HA GLU 414 far 0 87 0 - 9.8-42.6 QD2 LEU 122 - HA TYR 52 far 0 52 0 - 9.8-13.3 Violated in 5 structures by 0.12 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 1.8-4.7 2.1/3960=71, 3959=60, 2.1/1759=58, 174/117=52...(17) QG1 VAL 119 + HA ALA 115 OK 72 92 93 85 2.1-5.5 3959=36, 3969/584=25, 3959/5.4=18, 6.3/3942=17...(11) QG2 VAL 88 - HA ALA 415 far 0 92 0 - 5.8-32.3 QG2 VAL 88 - HA ALA 416 far 0 98 0 - 6.1-32.8 QG2 VAL 88 - HA ALA 116 far 0 98 0 - 6.5-16.0 QG2 VAL 88 - HA ALA 115 far 0 92 0 - 6.9-17.9 QG1 VAL 119 - HA ALA 415 far 0 92 0 - 7.5-42.3 QG1 VAL 119 - HA ALA 416 far 0 98 0 - 9.1-42.8 Violated in 1 structures by 0.02 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 31 assignments used, quality = 0.96: QD2 LEU 118 + HA ALA 115 OK 90 92 100 98 1.5-3.9 2.1/3942=55, 3937=45, 1681/2.1=33, 2.1/3888=30...(20) QD1 LEU 118 + HA ALA 115 OK 58 61 100 95 1.8-3.7 3942=56, 2.1/3937=37, 2.1/3888=30, ~1681=19...(16) QD2 LEU 118 - HA ALA 116 far 15 98 15 - 2.6-6.2 QD1 LEU 93 - HA ALA 115 poor 13 53 25 - 3.9-11.5 QG2 ILE 100 - HA ALA 116 far 12 99 13 - 3.3-8.1 QD1 LEU 118 - HA ALA 116 far 10 68 15 - 4.2-6.3 QD1 ILE 100 - HA ALA 116 far 7 68 10 - 4.5-8.4 QG2 ILE 100 - HA ALA 115 far 5 94 5 - 3.5-9.9 QD1 LEU 93 - HA ALA 116 far 3 60 5 - 3.9-10.5 QD1 LEU 93 - HA ALA 415 far 3 53 5 - 4.1-38.1 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 5.1-9.8 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 5.3-14.4 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 5.4-16.2 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 5.7-9.9 QD1 LEU 93 - HA ALA 416 far 0 60 0 - 5.9-39.1 QG1 VAL 88 - HA ALA 415 far 0 95 0 - 6.2-34.7 QG1 VAL 77 - HA ALA 115 far 0 95 0 - 6.4-29.4 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 6.9-35.3 QD2 LEU 118 - HA ALA 415 far 0 92 0 - 7.2-39.1 QG2 VAL 77 - HA ALA 115 far 0 75 0 - 7.4-27.0 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 7.7-10.4 QG2 ILE 100 - HA ALA 415 far 0 94 0 - 8.0-43.3 HB3 LEU 96 - HA ALA 415 far 0 86 0 - 8.0-70.0 QD1 LEU 118 - HA ALA 415 far 0 61 0 - 8.2-41.6 HB3 LEU 96 - HA ALA 416 far 0 93 0 - 8.3-70.6 QG1 VAL 77 - HA ALA 415 far 0 95 0 - 8.6-30.0 QG2 ILE 100 - HA ALA 416 far 0 99 0 - 8.9-44.2 QG2 VAL 77 - HA ALA 415 far 0 75 0 - 9.3-29.2 QD2 LEU 118 - HA ALA 416 far 0 98 0 - 9.6-39.6 QG1 VAL 77 - HA ALA 116 far 0 100 0 - 9.7-28.3 QD1 LEU 118 - HA ALA 416 far 0 68 0 - 9.9-42.1 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 = 0.94: QD1 LEU 62 + HA ALA 116 OK 83 92 90 100 1.7-14.8 1619/2.1=95, 978/3.0=68, ~1618=66, 1299/3.6=50...(21) QD1 LEU 62 + HA ALA 115 OK 63 84 75 100 3.8-16.5 978/3.6=61, 1288/2.9=60, 1619/5.0=55, ~1678=54...(13) QD1 LEU 62 - HA ALA 416 far 9 92 10 - 2.3-39.2 QD1 LEU 62 - HA ALA 415 far 8 84 10 - 3.8-38.6 Violated in 3 structures by 0.88 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 2 out of 5 assignments used, quality = 0.96: QD2 LEU 62 + HA ALA 116 OK 87 97 90 100 2.5-13.5 ~1619=85, 1618/2.1=77, 977/3.0=69, ~978=57...(18) QD2 LEU 62 + HA ALA 115 OK 69 89 78 100 4.8-15.5 1678/2.1=84, 977/3.6=63, ~1288=54, 1618/5.0=52...(11) QD2 LEU 62 - HA ALA 416 far 10 97 10 - 4.2-37.5 QD2 LEU 62 - HA ALA 415 far 9 89 10 - 4.9-37.0 QD1 LEU 73 - HA ALA 115 far 0 82 0 - 10.0-20.6 Violated in 2 structures by 0.92 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 2 out of 25 assignments used, quality = 0.97: HG3 PRO 109 + HA ALA 115 OK 93 98 95 100 1.9-4.3 1682/2.1=54, ~3686=42, ~1686=38, ~1283=36...(19) HB2 LEU 62 + HA ALA 116 OK 54 94 60 96 3.4-19.0 ~1619=39, ~1618=37, ~2297=35, 3.1/3885=24...(13) HB2 ARG 108 - HA ALA 115 far 7 99 8 - 4.9-9.0 HB2 LEU 62 - HA ALA 416 far 5 94 5 - 5.0-65.9 HB2 ARG 108 - HA ALA 415 far 2 99 3 - 5.5-65.9 HG3 ARG 103 - HA ALA 115 far 2 93 3 - 4.8-12.3 HG LEU 89 - HA ALA 116 far 0 61 0 - 5.6-14.4 HG LEU 89 - HA ALA 415 far 0 68 0 - 6.2-62.6 HG LEU 89 - HA ALA 115 far 0 68 0 - 6.2-15.0 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.6-8.7 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 6.7-21.4 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.0-13.6 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 7.1-13.9 HB2 LEU 62 - HA ALA 415 far 0 100 0 - 7.4-65.3 HG3 ARG 123 - HA ALA 415 far 0 100 0 - 7.6-75.4 QB LEU 84 - HA ALA 115 far 0 100 0 - 8.2-20.5 HG3 PRO 109 - HA ALA 416 far 0 92 0 - 8.3-67.4 HB2 ARG 108 - HA ALA 416 far 0 94 0 - 8.4-66.7 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 8.5-14.0 HB2 ARG 108 - HA ALA 116 far 0 94 0 - 8.6-13.8 HG3 PRO 109 - HA ALA 415 far 0 98 0 - 8.9-66.5 QB LEU 84 - HA ALA 116 far 0 95 0 - 9.1-18.8 HG LEU 89 - HA ALA 416 far 0 61 0 - 9.9-64.7 HG3 ARG 123 - HA ALA 416 far 0 94 0 - 9.9-73.8 QB LEU 84 - HA ALA 415 far 0 100 0 - 9.9-39.4 Violated in 4 structures by 0.08 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 2 out of 27 assignments used, quality = 0.96: HG LEU 118 + HA ALA 115 OK 91 92 100 99 1.6-2.5 2.1/3942=79, 2.1/3937=64, 974/3.6=32, 3912/586=25...(14) HG LEU 118 + HA ALA 116 OK 58 84 78 88 3.6-5.9 1293/3.6=43, 974/3.0=37, 3912/586=20, 5.3/584=15...(13) HB3 ARG 103 - HA ALA 115 far 7 100 8 - 3.8-12.4 QB ALA 61 - HA ALA 116 far 3 61 5 - 5.1-13.2 HG LEU 122 - HA ALA 115 far 2 92 3 - 5.3-11.4 HB2 LEU 93 - HA ALA 116 far 2 89 3 - 4.3-11.3 HB3 PRO 112 - HA ALA 116 far 2 89 3 - 4.8-7.9 HG LEU 122 - HA ALA 415 far 0 92 0 - 5.7-72.2 QB ALA 61 - HA ALA 416 far 0 61 0 - 5.7-39.7 HG LEU 122 - HA ALA 416 far 0 84 0 - 5.9-71.5 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 6.7-11.3 HG LEU 122 - HA ALA 116 far 0 84 0 - 6.7-11.2 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 6.8-12.8 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 6.9-8.5 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 6.9-8.5 QB ALA 61 - HA ALA 115 far 0 68 0 - 7.0-16.2 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.8-8.4 HB2 LEU 93 - HA ALA 415 far 0 97 0 - 7.8-65.2 QB ALA 61 - HA ALA 415 far 0 68 0 - 8.4-39.3 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 8.7-16.9 HB2 LEU 93 - HA ALA 416 far 0 89 0 - 8.8-66.9 HB2 LEU 65 - HA ALA 416 far 0 58 0 - 9.0-60.3 HG LEU 118 - HA ALA 415 far 0 92 0 - 9.3-68.4 HB3 GLU 125 - HA ALA 415 far 0 90 0 - 9.4-73.2 HB3 GLU 125 - HA ALA 116 far 0 82 0 - 9.5-17.2 HB2 ARG 124 - HA ALA 116 far 0 70 0 - 9.7-15.2 HB2 ARG 124 - HA ALA 115 far 0 78 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 3 out of 25 assignments used, quality = 0.99: HG2 PRO 109 + HA ALA 115 OK 86 92 95 98 1.9-3.9 1.8/3887=36, ~3686=30, ~1682=28, ~1686=27...(18) HB3 PRO 58 + HA ALA 116 OK 73 82 90 99 1.6-15.8 2138/2.1=55, 1.8/2136=46, 170/117=45, ~2132=34...(21) QB GLU 114 + HA ALA 115 OK 72 76 100 94 3.7-4.7 3859/2.9=39, 5.3=27, 976/3.6=24, ~1281=21...(16) QB GLN 59 - HA ALA 116 far 10 77 13 - 4.0-18.4 HB3 PRO 58 - HA ALA 416 far 8 82 10 - 1.5-71.0 HB2 PRO 112 - HA ALA 116 far 2 93 3 - 4.7-7.6 HB3 PRO 58 - HA ALA 115 far 2 90 3 - 4.4-15.4 QB GLN 59 - HA ALA 416 far 2 77 3 - 4.8-50.6 HB3 PRO 58 - HA ALA 415 far 0 90 0 - 5.6-70.4 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.4-8.2 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.5-7.3 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.0-8.7 QB GLN 105 - HA ALA 115 far 0 100 0 - 7.2-10.4 QB GLN 59 - HA ALA 115 far 0 85 0 - 7.6-18.0 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 7.8-10.9 QB GLN 105 - HA ALA 415 far 0 100 0 - 7.8-52.9 HG3 PRO 98 - HA ALA 116 far 0 89 0 - 7.8-16.1 QB GLN 105 - HA ALA 116 far 0 95 0 - 8.4-13.1 HG3 PRO 97 - HA ALA 115 far 0 98 0 - 8.7-13.3 QB GLN 59 - HA ALA 415 far 0 85 0 - 8.8-50.1 HG2 PRO 109 - HA ALA 416 far 0 84 0 - 9.2-69.0 HG3 PRO 97 - HA ALA 416 far 0 92 0 - 9.4-74.0 HG2 PRO 109 - HA ALA 415 far 0 92 0 - 9.5-68.1 HG3 PRO 97 - HA ALA 415 far 0 98 0 - 9.7-73.5 QG PRO 126 - HA ALA 115 far 0 76 0 - 9.7-19.7 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 20 assignments used, quality = 0.99: HB VAL 119 + HA ALA 116 OK 93 98 95 100 2.4-5.5 3960=96, 2.1/1759=55, 2.1/3959=42, 3968/624=37...(13) HG2 PRO 58 + HA ALA 116 OK 83 100 85 98 1.8-16.6 2.3/2136=50, ~2138=36, 1621/2.1=33, ~2132=32...(20) HG3 GLU 114 + HA ALA 115 OK 28 92 33 96 2.9-6.5 3865/2.9=45, ~1281=31, ~3870=30, 502/5.4=27...(14) HB VAL 119 - HA ALA 115 far 16 92 18 - 3.4-7.4 HG2 PRO 58 - HA ALA 416 far 10 100 10 - 3.0-70.1 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 5.6-16.5 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 5.8-15.9 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 6.3-17.5 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 6.9-9.6 HG2 PRO 58 - HA ALA 415 far 0 95 0 - 7.0-69.8 HB VAL 119 - HA ALA 415 far 0 92 0 - 7.0-71.2 HB2 LEU 89 - HA ALA 415 far 0 94 0 - 7.0-62.1 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 7.2-11.3 HG2 PRO 97 - HA ALA 115 far 0 68 0 - 8.1-13.7 QG GLU 54 - HA ALA 116 far 0 100 0 - 8.3-12.2 HB VAL 119 - HA ALA 416 far 0 98 0 - 8.4-71.7 HG2 PRO 97 - HA ALA 416 far 0 76 0 - 8.9-74.2 QG GLU 54 - HA ALA 416 far 0 100 0 - 9.5-57.0 HG3 GLU 76 - HA ALA 115 far 0 68 0 - 9.5-37.3 HB2 LEU 89 - HA ALA 416 far 0 100 0 - 9.8-62.8 Violated in 2 structures by 0.01 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 4 out of 15 assignments used, quality = 0.99: HZ PHE 92 + HA ALA 116 OK 86 96 90 100 1.8-15.0 117=93, 176/2.1=66, 168/2136=40, 181/1759=39...(21) HE22 GLN 59 + HA ALA 116 OK 75 97 78 99 3.0-18.6 856/2.1=67, ~850=47, ~1658=42, ~1622=28...(20) QD PHE 92 + HA ALA 116 OK 52 93 58 98 3.8-12.1 3.8/117=50, ~1657=37, 2.2/3893=32, ~162=29...(17) QD PHE 92 + HA ALA 115 OK 42 86 53 93 4.4-13.9 1687/2.1=54, ~1688=41, 2.2/3893=27, ~180=26...(12) HZ PHE 92 - HA ALA 115 poor 20 88 23 - 4.3-16.2 HE22 GLN 59 - HA ALA 416 far 10 97 10 - 3.5-71.0 HZ PHE 92 - HA ALA 416 far 10 96 10 - 1.6-69.8 QD PHE 92 - HA ALA 416 far 9 93 10 - 4.5-48.6 HZ PHE 92 - HA ALA 415 far 7 88 8 - 4.5-69.2 QD PHE 92 - HA ALA 415 far 6 86 8 - 4.3-48.0 HE22 GLN 107 - HA ALA 115 far 5 95 5 - 4.3-9.8 HE22 GLN 107 - HA ALA 116 far 2 100 3 - 5.2-12.7 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 6.4-17.2 HE22 GLN 59 - HA ALA 415 far 0 91 0 - 7.1-70.8 HE22 GLN 107 - HA ALA 415 far 0 95 0 - 9.6-68.6 Violated in 2 structures by 0.83 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 2 out of 6 assignments used, quality = 0.91: QE PHE 92 + HA ALA 116 OK 74 83 90 100 1.9-12.8 2.2/117=84, 1657/2.1=71, ~176=50, 156/2136=38...(21) QE PHE 92 + HA ALA 115 OK 64 75 88 98 3.5-14.6 1688/2.1=55, ~1687=52, 1657/5.0=38, ~145=29...(15) QE PHE 92 - HA ALA 416 far 8 83 10 - 2.4-50.4 QE PHE 92 - HA ALA 415 far 7 75 10 - 3.5-49.8 QD PHE 50 - HA ALA 116 far 0 100 0 - 8.2-13.5 QD PHE 50 - HA ALA 416 far 0 100 0 - 9.7-46.3 Violated in 2 structures by 0.81 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 3 out of 12 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.6-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.3-3.6 3.6=100 H GLN 59 + HA ALA 116 OK 67 89 83 91 2.6-18.1 840/2.1=46, 4.1/2136=33, ~2197=27, 841/1759=22...(14) H GLN 59 - HA ALA 416 far 9 89 10 - 3.5-70.4 H GLN 101 - HA ALA 116 far 0 97 0 - 6.9-10.6 H GLN 59 - HA ALA 115 far 0 81 0 - 7.1-17.7 H LEU 89 - HA ALA 116 far 0 100 0 - 7.1-16.6 H GLN 101 - HA ALA 115 far 0 91 0 - 7.7-11.8 H LEU 89 - HA ALA 115 far 0 95 0 - 7.7-18.1 H LEU 89 - HA ALA 415 far 0 95 0 - 8.1-60.4 H GLN 59 - HA ALA 415 far 0 81 0 - 8.1-69.8 H LEU 89 - HA ALA 416 far 0 100 0 - 9.8-61.1 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 9 assignments used, quality = 1.00: H GLU 114 + HA ALA 115 OK 97 99 100 98 4.8-5.2 534/2.9=76, 1689/2.1=36, 1277/5.3=36, 1278/3937=24...(13) H LEU 118 + HA ALA 115 OK 94 97 100 98 2.6-3.8 586=53, 3921/3942=42, 4.8/3937=36, 1689/2.1=32...(13) H LEU 118 + HA ALA 116 OK 85 89 98 98 3.6-5.2 574/3.6=65, 586=43, 1304/5.0=38, 531/584=32...(15) H ARG 123 - HA ALA 415 far 2 87 3 - 4.6-73.0 H GLU 114 - HA ALA 116 far 0 93 0 - 5.7-6.8 H ARG 123 - HA ALA 416 far 0 79 0 - 7.2-71.4 H LEU 118 - HA ALA 415 far 0 97 0 - 7.6-66.8 H ARG 123 - HA ALA 116 far 0 79 0 - 8.2-11.6 H ARG 123 - HA ALA 115 far 0 87 0 - 8.3-12.1 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 10 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.7-2.9 2.9=100 H ALA 115 - HA ALA 116 far 14 92 15 - 4.7-5.4 H GLY 121 - HA ALA 415 far 2 97 3 - 3.5-69.4 H VAL 104 - HA ALA 115 far 2 97 3 - 4.5-9.2 H GLY 121 - HA ALA 116 far 0 91 0 - 5.4-7.8 H VAL 104 - HA ALA 116 far 0 91 0 - 5.7-11.1 H GLY 121 - HA ALA 115 far 0 97 0 - 6.4-8.0 H GLY 121 - HA ALA 416 far 0 91 0 - 6.5-67.8 H VAL 104 - HA ALA 415 far 0 97 0 - 7.8-71.5 H VAL 104 - HA ALA 416 far 0 91 0 - 9.8-72.3 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 8 assignments used, quality = 0.99: QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.7-4.0 4.3=92, 1294/2.9=78, 856/868=42, ~1693=39...(11) QG2 THR 56 + HA GLU 53 OK 68 70 100 97 3.9-5.0 ~2101=34, ~2120=32, ~2102=29, 1766/3.3=27...(18) QG2 THR 56 - HA GLU 353 far 0 70 0 - 7.0-49.9 QG2 THR 56 - HA ALA 117 far 0 73 0 - 7.5-14.7 QB ALA 116 - HA GLU 53 far 0 93 0 - 9.0-14.5 QB ALA 116 - HA ALA 417 far 0 96 0 - 9.3-37.3 HG3 GLN 91 - HA GLU 353 far 0 79 0 - 9.6-70.9 QG2 THR 56 - HA ALA 417 far 0 73 0 - 9.7-38.2 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 20 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-2.8 3.0=100 HB VAL 104 - HA ALA 117 far 5 97 5 - 4.1-12.1 HB2 ARG 103 - HA ALA 117 far 2 85 3 - 3.5-12.1 HG LEU 93 - HA ALA 117 far 2 83 3 - 4.7-14.0 HB3 GLN 101 - HA ALA 117 far 2 68 3 - 4.1-16.6 HB2 GLU 53 - HA GLU 353 far 0 98 0 - 5.9-82.4 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 6.1-19.9 HB VAL 104 - HA ALA 417 far 0 97 0 - 6.8-68.9 HB2 PRO 109 - HA ALA 417 far 0 93 0 - 7.0-68.5 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.1-10.9 QB ARG 123 - HA ALA 417 far 0 100 0 - 7.3-56.8 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.8-9.6 QB ARG 123 - HA GLU 53 far 0 98 0 - 8.3-16.9 HB3 PRO 98 - HA GLU 353 far 0 93 0 - 8.5-84.4 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 8.6-10.9 QB ARG 123 - HA GLU 353 far 0 98 0 - 8.8-56.6 HB3 PRO 98 - HA GLU 53 far 0 93 0 - 9.1-14.0 HB3 PRO 98 - HA ALA 117 far 0 96 0 - 9.3-19.4 HB3 GLU 60 - HA ALA 117 far 0 63 0 - 9.4-21.5 HB3 GLN 101 - HA GLU 53 far 0 65 0 - 9.8-15.3 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 3 assignments used, quality = 0.54: HB3 ASP 120 + HA ALA 117 OK 54 60 93 98 2.8-6.4 1.8/1492=73, 1485=58, 4.1/625=38, ~1490=37...(7) HB3 ASP 120 - HA ALA 417 far 0 60 0 - 7.6-70.7 HG2 GLN 64 - HA GLU 53 far 0 75 0 - 8.9-10.9 Violated in 8 structures by 0.30 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 2 out of 6 assignments used, quality = 0.94: HB2 ASP 120 + HA ALA 117 OK 80 100 80 100 3.1-6.0 1492=91, 1.8/1485=70, 1490/2.1=48, 1496/625=41...(9) QB TYR 52 + HA GLU 53 OK 71 79 95 94 4.1-5.0 5.0=36, ~2073=26, ~799=26, ~150=25...(15) QB TYR 52 - HA ALA 117 far 0 83 0 - 6.4-12.8 QB TYR 52 - HA GLU 353 far 0 79 0 - 6.6-59.3 HB2 ASP 120 - HA GLU 53 far 0 99 0 - 8.5-14.7 HB2 ASP 120 - HA ALA 417 far 0 100 0 - 9.2-70.5 Violated in 18 structures by 0.52 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 2 out of 5 assignments used, quality = 0.86: HB3 ASP 120 + QB ALA 117 OK 70 78 90 100 3.9-6.5 3899/2.1=80, 1.8/1490=70, 1487=70, ~1492=57...(10) HG2 GLN 64 + QB ALA 63 OK 52 54 100 98 3.0-4.6 907/3.6=56, 895/2.9=42, 159/4.9=36, 3.5/917=30...(11) HB3 ASP 120 - QB ALA 417 far 0 78 0 - 6.8-41.2 HB3 ASP 120 - QB ALA 63 far 0 43 0 - 8.3-15.8 HB3 ASP 120 - QB ALA 363 far 0 43 0 - 9.4-33.8 Violated in 1 structures by 0.00 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.7-2.9 2.9=100 H GLY 94 - HA ALA 117 far 0 97 0 - 6.2-15.8 H ALA 61 - HA GLU 53 far 0 67 0 - 7.0-8.8 H ALA 61 - HA ALA 117 far 0 71 0 - 7.4-17.5 H GLY 94 - HA GLU 353 far 0 94 0 - 8.0-74.6 H GLU 90 - HA ALA 117 far 0 89 0 - 8.3-16.8 H ALA 61 - HA ALA 417 far 0 71 0 - 9.1-63.8 Violated in 0 structures by 0.00 A. Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 71 + QB ALA 63 far 0 61 0 - 6.7-9.9 H GLU 85 + QB ALA 63 far 0 64 0 - 8.5-13.7 Violated in 20 structures by 5.31 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 87 100 100 87 3.1-4.0 810/3.0=32, 4.7/718=29, 808/5.5=20, ~1709=18...(11) H ASP 120 + HA ALA 117 OK 85 96 98 91 3.5-4.8 625=54, 1494/1485=44, 1496/1492=42, 624/5.4=20...(7) H ALA 55 - HA GLU 353 far 2 100 3 - 3.2-81.5 Violated in 13 structures by 0.09 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): 2 out of 7 assignments used, quality = 0.95: H GLY 121 + HB2 LEU 118 OK 86 87 100 99 4.4-5.8 1857/3.0=78, 3909/1.8=43, 1320/5.5=34, 621/6.1=31...(11) H VAL 104 + HB2 LEU 118 OK 66 87 78 98 4.6-9.0 ~3586=47, ~3941=40, ~3938=39, ~3593=36...(13) H ALA 115 - HB2 LEU 118 far 10 100 10 - 4.2-7.3 H GLY 121 - HB2 LEU 418 far 2 87 3 - 6.0-73.3 H VAL 104 - HB2 LEU 418 far 2 87 3 - 6.2-69.6 H GLY 128 - HB2 LEU 118 far 0 99 0 - 8.0-20.6 H ALA 115 - HB2 LEU 418 far 0 100 0 - 9.7-65.1 Violated in 16 structures by 0.20 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 6 assignments used, quality = 0.00: Violated in 20 structures by 2.57 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 4.73 A): 2 out of 10 assignments used, quality = 0.96: H GLY 121 + HB3 LEU 118 OK 86 87 100 99 3.7-5.5 1857/3.0=77, 3907/1.8=45, 1320/5.5=34, 621/6.1=31...(12) H VAL 104 + HB3 LEU 118 OK 71 87 83 99 3.4-9.0 3.0/3586=65, 2.9/3593=48, ~3941=40, ~3938=39...(13) H ALA 115 - HB3 LEU 118 far 12 100 13 - 4.8-7.3 H VAL 104 - HB3 LEU 418 far 2 87 3 - 4.4-71.1 H GLY 121 - HB3 LEU 418 far 2 87 3 - 4.8-73.7 H GLY 128 - HB3 LEU 118 far 0 99 0 - 8.1-19.8 H ALA 115 - HB3 LEU 418 far 0 100 0 - 9.7-66.6 Violated in 3 structures by 0.08 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 9 assignments used, quality = 0.00: HA2 GLY 110 + HG LEU 118 far 9 89 10 - 3.9-10.0 HA ARG 108 + HG LEU 118 far 9 87 10 - 3.8-9.2 HA LEU 122 + HG LEU 118 far 5 95 5 - 5.5-9.8 HA ARG 108 + HG LEU 418 far 2 87 3 - 4.7-67.1 HA ARG 123 + HG LEU 418 far 2 60 3 - 4.7-77.0 HA LEU 122 + HG LEU 418 far 0 95 0 - 6.5-73.0 HB2 SER 111 + HG LEU 118 far 0 96 0 - 7.0-10.1 HA ARG 123 + HG LEU 118 far 0 60 0 - 7.8-12.5 HA2 GLY 110 + HG LEU 418 far 0 89 0 - 9.3-62.5 Violated in 17 structures by 1.78 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: H LEU 122 + HG LEU 118 far 7 96 8 - 4.6-7.8 H LEU 122 + HG LEU 418 far 2 96 3 - 4.6-72.3 Violated in 20 structures by 2.58 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.6-3.2 3921/2.1=67, 2.9/528=60, 574/1293=49, 3916/2.1=49...(17) H GLU 114 - HG LEU 118 far 2 97 3 - 5.0-6.9 H LEU 118 - HG LEU 418 far 0 99 0 - 9.0-68.8 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 3 out of 6 assignments used, quality = 1.00: H ALA 115 + HG LEU 118 OK 91 99 93 100 3.2-4.8 565/974=68, ~3942=51, ~3937=46, 2.9/3888=43...(12) H GLY 121 + HG LEU 118 OK 86 97 90 99 5.0-6.4 619/528=65, 621/3943=45, 1318=44, 3907/3.0=33...(11) H VAL 104 + HG LEU 118 OK 72 97 78 96 3.9-8.3 ~3941=47, ~3938=45, 3922/2.1=37, ~3586=32...(9) H GLY 121 - HG LEU 418 far 2 97 3 - 4.7-70.9 H VAL 104 - HG LEU 418 far 2 97 3 - 5.0-70.7 H GLY 128 - HG LEU 118 far 0 92 0 - 9.5-21.7 Violated in 0 structures by 0.00 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.82: HE22 GLN 107 + QD2 LEU 118 OK 82 100 83 100 2.6-8.7 2.3/3934=89, 4.0/3933=68, ~3936=59, 1244=55...(15) HZ PHE 92 - QD2 LEU 118 poor 20 99 20 - 3.6-13.0 QD PHE 92 - QD2 LEU 118 poor 18 87 30 68 4.0-10.0 151/6.3=29, 1687/1681=20, 3919/2.1=15, ~158=13...(9) HE22 GLN 59 - QD2 LEU 118 far 9 93 10 - 5.1-16.8 HZ PHE 92 - QD2 LEU 418 far 7 99 8 - 4.2-39.2 HE22 GLN 59 - QD2 LEU 418 far 5 93 5 - 5.1-41.2 QD PHE 92 - QD2 LEU 418 far 2 87 3 - 4.9-21.7 HE22 GLN 107 - QD2 LEU 418 far 0 100 0 - 7.0-41.4 Violated in 8 structures by 0.47 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 3 out of 6 assignments used, quality = 0.97: HE21 GLN 107 + QD2 LEU 118 OK 77 100 78 100 1.8-8.7 2.3/3934=85, 4.0/3933=64, 1.7/3914=61, ~3936=55...(19) H GLN 107 + QD2 LEU 118 OK 68 85 80 100 3.7-8.8 3.2/3933=76, 1232/3934=57, 528/3938=47, ~3935=46...(12) H SER 111 + QD2 LEU 118 OK 54 65 88 95 2.3-6.4 1259/3879=27, 1261/3685=24, 555/3882=23, 563/1278=22...(16) H GLN 107 - QD2 LEU 418 far 2 85 3 - 5.2-40.7 H SER 111 - QD2 LEU 418 far 0 65 0 - 7.4-35.2 HE21 GLN 107 - QD2 LEU 418 far 0 100 0 - 8.1-40.9 Violated in 5 structures by 0.16 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 2 out of 3 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.7-3.8 2.9/887=69, 3921/2.1=64, 3912/2.1=64, 1305=55...(19) H GLU 114 + QD2 LEU 118 OK 44 97 50 91 4.1-5.4 3869/3879=32, 3.0/3882=29, 1278=28, 3.4/3880=23...(13) H LEU 118 - QD2 LEU 418 far 0 99 0 - 9.0-40.0 Violated in 1 structures by 0.01 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A): 3 out of 7 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 96 99 98 100 2.8-4.1 2.9/3937=65, 1286=48, ~3942=41, 3922/2.1=37...(23) H VAL 104 + QD2 LEU 118 OK 63 97 68 97 3.9-8.1 3.0/3938=62, ~3941=39, 3922/2.1=32, ~3586=24...(15) H GLY 121 + QD2 LEU 118 OK 40 97 43 97 3.4-6.1 619/887=65, 1318/2.1=29, 3907/3.1=26, 1320/5.6=26...(12) H VAL 104 - QD2 LEU 418 far 2 97 3 - 5.0-41.0 H GLY 121 - QD2 LEU 418 far 0 97 0 - 5.9-42.5 H GLY 128 - QD2 LEU 118 far 0 92 0 - 8.3-19.2 H ALA 115 - QD2 LEU 418 far 0 99 0 - 8.7-37.2 Violated in 0 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 = 0.99: HE22 GLN 107 + QD1 LEU 118 OK 92 100 93 100 2.0-6.8 2.3/3936=96, 4.0/3935=81, 3914/2.1=71, ~3934=70...(16) HZ PHE 92 + QD1 LEU 118 OK 75 99 80 95 4.0-12.9 174/6.3=45, 181/6.3=43, 176/7.5=29, 627/4.9=24...(11) QD PHE 92 + QD1 LEU 118 OK 53 87 85 71 3.9-11.9 151/6.3=36, 3914/2.1=15, ~158=15, 3892/3942=11...(9) HZ PHE 92 - QD1 LEU 418 far 10 99 10 - 4.5-41.6 QD PHE 92 - QD1 LEU 418 far 7 87 8 - 4.5-23.9 HE22 GLN 107 - QD1 LEU 418 far 3 100 3 - 6.5-41.9 HE22 GLN 59 - QD1 LEU 118 far 2 93 3 - 6.5-14.5 HE22 GLN 59 - QD1 LEU 418 far 0 93 0 - 6.9-43.7 Violated in 3 structures by 0.13 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 3 out of 6 assignments used, quality = 0.99: HE21 GLN 107 + QD1 LEU 118 OK 87 100 88 100 1.7-7.3 2.3/3936=89, 4.0/3935=70, 489/3941=60, ~3934=59...(18) H GLN 107 + QD1 LEU 118 OK 78 85 93 99 2.8-6.4 3.2/3935=82, 1232/3936=60, ~3933=49, 528/3941=38...(10) H SER 111 + QD1 LEU 118 OK 54 65 95 87 3.6-5.7 553/3924=36, 3915/2.1=21, 1265=21, 566/3922=20...(13) H GLN 107 - QD1 LEU 418 far 2 85 3 - 4.1-41.3 HE21 GLN 107 - QD1 LEU 418 far 0 100 0 - 7.2-41.4 H SER 111 - QD1 LEU 418 far 0 65 0 - 7.9-37.7 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 3 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 1.8-4.1 3912/2.1=69, 3916/2.1=50, 1303/3.1=46, 4.8=46...(17) H GLU 114 - QD1 LEU 118 far 14 97 15 - 4.2-7.4 H LEU 118 - QD1 LEU 418 far 0 99 0 - 6.6-40.5 Violated in 3 structures by 0.04 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.07 A): 2 out of 7 assignments used, quality = 0.96: H ALA 115 + QD1 LEU 118 OK 85 90 95 100 2.5-5.7 2.9/3942=74, ~3937=38, 573/3924=38, 3917/2.1=34...(22) H VAL 104 + QD1 LEU 118 OK 75 100 78 97 2.1-7.0 3.0/3941=67, ~3938=37, ~3586=24, 3917/2.1=22...(17) H GLY 121 - QD1 LEU 118 far 15 100 15 - 3.5-6.5 H GLY 121 - QD1 LEU 418 far 2 100 3 - 3.8-43.1 H VAL 104 - QD1 LEU 418 far 0 100 0 - 6.2-43.5 H GLY 128 - QD1 LEU 118 far 0 76 0 - 7.4-18.7 H ALA 115 - QD1 LEU 418 far 0 90 0 - 9.7-39.7 Violated in 3 structures by 0.08 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 4 assignments used, quality = 0.00: H LEU 93 + QD1 LEU 118 far 0 100 0 - 6.0-11.2 H LEU 93 + QD1 LEU 418 far 0 100 0 - 6.6-38.0 H LEU 62 + QD1 LEU 118 far 0 97 0 - 8.5-17.3 H LEU 62 + QD1 LEU 418 far 0 97 0 - 9.2-39.0 Violated in 20 structures by 2.72 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.90: HA PRO 109 + QD1 LEU 118 OK 90 100 93 98 2.0-5.6 3.6/3940=60, ~3689=35, ~3685=29, 3.8/3931=24...(17) HA PRO 109 - QD1 LEU 418 far 0 100 0 - 6.9-40.1 HA PRO 126 - QD1 LEU 118 far 0 83 0 - 7.1-16.5 HA PRO 126 - QD1 LEU 418 far 0 83 0 - 8.3-44.8 Violated in 10 structures by 0.42 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 4.5-10.0 QD1 LEU 93 - HG LEU 418 far 0 100 0 - 5.4-37.4 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 6.9-15.3 QD1 LEU 118 - HG LEU 418 far 0 100 0 - 7.5-41.8 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 7.6-10.2 HB3 LEU 96 - HG LEU 418 far 0 93 0 - 7.9-69.2 QG1 VAL 88 - HG LEU 418 far 0 65 0 - 8.1-34.1 QD2 LEU 118 - HG LEU 418 far 0 85 0 - 8.2-40.7 Violated in 0 structures by 0.00 A. Peak 3926 from c13no.peaks (0.91, 1.93, 26.98 ppm; 2.58 A): 2 out of 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 QG2 ILE 100 - HG LEU 118 far 5 90 5 - 3.6-8.5 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 4.5-10.0 QD1 LEU 93 - HG LEU 418 far 0 85 0 - 5.4-37.4 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 6.9-15.3 QD1 LEU 118 - HG LEU 418 far 0 90 0 - 7.5-41.8 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 7.6-10.2 QG1 VAL 77 - HG LEU 118 far 0 95 0 - 7.8-28.3 HB3 LEU 96 - HG LEU 418 far 0 100 0 - 7.9-69.2 QG2 ILE 100 - HG LEU 418 far 0 90 0 - 8.0-42.6 QG1 VAL 88 - HG LEU 418 far 0 98 0 - 8.1-34.1 QD2 LEU 118 - HG LEU 418 far 0 100 0 - 8.2-40.7 QG1 VAL 77 - HG LEU 418 far 0 95 0 - 10.0-31.5 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 4 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 QB ALA 102 - HG LEU 118 far 0 81 0 - 6.7-12.2 HB3 LEU 118 - HG LEU 418 far 0 100 0 - 8.1-70.8 QB ALA 102 - HG LEU 418 far 0 81 0 - 8.3-45.3 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 4 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-3.2 3.1=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 5.4-9.6 HB3 LEU 118 - QD1 LEU 418 far 0 100 0 - 5.6-42.1 QB ALA 102 - QD1 LEU 418 far 0 81 0 - 8.5-22.1 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 HB VAL 104 - QD2 LEU 118 poor 20 65 50 61 1.8-6.4 3.0/3938=28, ~3941=15, 3930/2.1=13, ~3593=10...(8) HG LEU 122 - QD2 LEU 118 far 2 100 3 - 2.6-8.6 HB3 ARG 103 - QD2 LEU 118 far 2 78 3 - 4.1-10.3 HB VAL 104 - QD2 LEU 418 far 2 65 3 - 1.9-38.9 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 5.2-10.0 HG LEU 122 - QD2 LEU 418 far 0 100 0 - 5.6-44.7 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 5.7-13.2 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 5.7-11.6 HB3 GLN 101 - QD2 LEU 418 far 0 96 0 - 5.9-39.8 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 6.2-8.3 HB3 GLU 125 - QD2 LEU 418 far 0 100 0 - 6.5-45.6 HB3 ARG 103 - QD2 LEU 418 far 0 78 0 - 7.6-43.7 HB2 LEU 93 - QD2 LEU 418 far 0 99 0 - 7.6-35.8 HG LEU 118 - QD2 LEU 418 far 0 100 0 - 8.2-40.7 HB3 GLU 81 - QD2 LEU 118 far 0 100 0 - 9.4-19.4 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 16 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 29 65 80 55 1.6-6.5 3.0/3941=27, ~3938=12, 3929/2.1=9, 4.0/3922=8...(7) HB3 ARG 103 - QD1 LEU 118 poor 10 78 43 30 1.9-9.9 5.8/3941=9, 4.3/3922=8, 3.0/886=7, 540/3.1=6 HG LEU 122 - QD1 LEU 118 far 5 100 5 - 3.6-8.8 HB VAL 104 - QD1 LEU 418 far 2 65 3 - 3.6-41.3 HG LEU 122 - QD1 LEU 418 far 0 100 0 - 4.7-45.4 HB3 GLU 125 - QD1 LEU 418 far 0 100 0 - 5.3-46.2 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 5.3-9.5 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 5.6-10.8 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 6.6-10.5 HB2 LEU 93 - QD1 LEU 418 far 0 99 0 - 7.0-38.3 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 7.4-13.3 HG LEU 118 - QD1 LEU 418 far 0 100 0 - 7.5-41.8 HB3 ARG 103 - QD1 LEU 418 far 0 78 0 - 8.0-45.1 HB3 GLN 101 - QD1 LEU 418 far 0 96 0 - 8.0-42.2 HB2 LEU 65 - QD1 LEU 118 far 0 99 0 - 9.8-17.2 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 18 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 99 100 100 99 1.9-2.9 3.1=92, 3.9/3921=28, 3.0/886=28, ~887=21...(13) HG2 PRO 109 + QD1 LEU 118 OK 84 92 95 96 1.7-4.8 2.3/3940=44, 3.8/3924=25, ~3939=20, ~3689=17...(24) QB GLU 114 + QD1 LEU 118 OK 46 99 53 88 1.8-6.3 3856/3924=22, ~3882=21, 3880/2.1=20, 5.3/3942=17...(20) QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.6-8.8 QB GLN 105 - QD1 LEU 418 far 0 68 0 - 5.7-27.9 HB2 LEU 118 - QD1 LEU 418 far 0 100 0 - 5.8-40.8 HG2 PRO 109 - QD1 LEU 418 far 0 92 0 - 6.7-40.7 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 7.1-9.6 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 7.2-11.9 QB GLU 85 - QD1 LEU 118 far 0 100 0 - 7.3-15.2 QB GLU 85 - QD1 LEU 418 far 0 100 0 - 7.3-18.6 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 7.8-15.2 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 8.2-13.5 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 8.6-25.7 QB GLU 114 - QD1 LEU 418 far 0 99 0 - 8.7-24.6 HG3 PRO 97 - QD1 LEU 418 far 0 81 0 - 9.0-45.2 HB2 GLU 60 - QD1 LEU 118 far 0 100 0 - 9.5-17.3 QG GLU 90 - QD1 LEU 418 far 0 85 0 - 9.8-18.6 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 16 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.9-2.6 3.1=100 QB GLU 114 + QD2 LEU 118 OK 85 95 95 95 1.7-4.3 2.5/3879=35, 2.5/3882=28, 2.5/3876=27, 3880=26...(20) HG2 PRO 109 + QD2 LEU 118 OK 71 81 90 98 1.6-5.2 2.3/3689=42, 2.3/3939=40, 2.3/3685=32, ~3940=30...(24) HG2 PRO 109 - QD2 LEU 418 far 0 81 0 - 6.0-38.2 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 6.4-13.0 HG3 PRO 97 - QD2 LEU 418 far 0 65 0 - 6.7-42.7 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 6.9-9.0 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 7.3-17.3 HG3 PRO 97 - QD2 LEU 118 far 0 65 0 - 7.4-11.8 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 7.6-23.5 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 7.9-12.9 QB GLU 85 - QD2 LEU 418 far 0 100 0 - 8.2-16.4 HB2 LEU 118 - QD2 LEU 418 far 0 99 0 - 8.4-40.4 QB GLU 114 - QD2 LEU 418 far 0 95 0 - 8.6-22.7 QG GLU 53 - QD2 LEU 118 far 0 68 0 - 9.8-15.2 QG GLU 90 - QD2 LEU 418 far 0 95 0 - 9.9-16.9 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 = 0.87: QB GLN 107 + QD2 LEU 118 OK 87 100 88 99 1.7-6.6 3935/2.1=71, 2.1/3934=63, 3615=44, ~3936=37...(19) QB GLN 107 - QD2 LEU 418 far 2 100 3 - 4.1-24.2 QG GLU 125 - QD2 LEU 118 far 2 100 3 - 4.2-13.0 HG2 PRO 97 - QD2 LEU 118 far 0 87 0 - 6.7-11.9 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 6.8-18.4 HG2 PRO 97 - QD2 LEU 418 far 0 87 0 - 6.9-42.9 QG GLU 125 - QD2 LEU 418 far 0 100 0 - 7.3-30.6 HB VAL 88 - QD2 LEU 118 far 0 81 0 - 8.3-14.3 HG3 GLU 76 - QD2 LEU 118 far 0 87 0 - 8.5-28.4 HB VAL 88 - QD2 LEU 418 far 0 81 0 - 9.4-31.3 Violated in 7 structures by 0.40 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 8 assignments used, quality = 0.85: QG GLN 107 + QD2 LEU 118 OK 85 100 85 100 1.8-7.5 2.1/3933=73, 3936/2.1=69, 3618=47, ~3935=45...(17) QG GLN 107 - QD2 LEU 418 far 3 100 3 - 5.1-23.3 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 5.7-9.1 HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 6.7-40.2 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 6.9-17.8 HG2 GLU 81 - QD2 LEU 118 far 0 81 0 - 8.1-19.3 QG GLN 82 - QD2 LEU 118 far 0 99 0 - 9.3-18.0 HG2 GLU 81 - QD2 LEU 418 far 0 81 0 - 9.3-30.2 Violated in 11 structures by 0.53 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 10 assignments used, quality = 0.91: QB GLN 107 + QD1 LEU 118 OK 91 100 93 99 1.6-6.2 3933/2.1=62, 2.1/3936=58, 3615=42, ~3934=34...(19) QB GLN 107 - QD1 LEU 418 far 2 100 3 - 4.0-24.6 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 5.8-13.5 QG GLU 125 - QD1 LEU 418 far 0 100 0 - 6.4-31.2 HB VAL 88 - QD1 LEU 118 far 0 81 0 - 7.1-16.4 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 7.1-11.6 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 7.8-17.7 HB VAL 88 - QD1 LEU 418 far 0 81 0 - 9.1-33.8 HG2 PRO 97 - QD1 LEU 418 far 0 87 0 - 9.4-45.3 HG3 GLU 76 - QD1 LEU 118 far 0 87 0 - 9.4-30.5 Violated in 8 structures by 0.26 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 8 assignments used, quality = 0.90: QG GLN 107 + QD1 LEU 118 OK 90 100 90 100 1.7-6.5 2.1/3935=77, 3934/2.1=68, 3618=51, ~3933=43...(19) QG GLN 107 - QD1 LEU 418 far 3 100 3 - 5.1-23.8 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 5.5-9.8 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 7.7-15.5 HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 8.7-42.8 HG2 GLU 81 - QD1 LEU 118 far 0 81 0 - 9.0-21.7 HG2 GLU 81 - QD1 LEU 418 far 0 81 0 - 9.8-32.7 QG GLN 82 - QD1 LEU 118 far 0 99 0 - 9.9-20.2 Violated in 12 structures by 0.49 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 18 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 1.5-3.9 3942/2.1=80, 3884=41, 3888/2.1=40, 2.1/1681=35...(22) HA ALA 116 - QD2 LEU 118 poor 17 68 25 - 2.6-6.2 QA GLY 121 - QD2 LEU 118 far 9 68 13 - 3.0-6.4 HA GLN 105 - QD2 LEU 118 far 2 76 3 - 3.5-9.0 HA GLN 105 - QD2 LEU 418 far 2 76 3 - 5.3-39.2 QA GLY 121 - QD2 LEU 418 far 2 68 3 - 3.5-27.3 HA PRO 112 - QD2 LEU 118 far 2 60 3 - 5.2-7.7 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 5.6-9.7 QA GLY 106 - QD2 LEU 418 far 0 100 0 - 6.4-25.7 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 6.7-16.4 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 6.7-11.1 HA ALA 115 - QD2 LEU 418 far 0 93 0 - 7.2-39.1 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 7.3-17.8 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 7.4-37.6 HA LEU 89 - QD2 LEU 418 far 0 92 0 - 7.5-33.9 HA PRO 112 - QD2 LEU 418 far 0 60 0 - 8.7-35.7 HA ALA 116 - QD2 LEU 418 far 0 68 0 - 9.6-39.6 HA GLN 82 - QD2 LEU 118 far 0 100 0 - 9.7-17.8 Violated in 1 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.96 A): 1 out of 19 assignments used, quality = 0.76: HA VAL 104 + QD2 LEU 118 OK 76 89 88 97 2.5-7.4 3941/2.1=43, 3586/3.1=40, 3588/3934=37, 488/3914=28...(19) HA3 GLY 110 - QD2 LEU 118 far 15 100 15 - 2.9-8.4 HA VAL 104 - QD2 LEU 418 far 2 89 3 - 3.9-40.1 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 5.8-7.7 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 6.3-8.9 HD2 PRO 97 - QD2 LEU 418 far 0 100 0 - 6.8-40.8 HA2 GLY 94 - QD2 LEU 118 far 0 68 0 - 6.9-13.0 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 7.2-15.5 QA GLY 128 - QD2 LEU 118 far 0 73 0 - 7.4-18.2 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 7.5-11.6 HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 7.7-41.9 HA3 GLY 110 - QD2 LEU 418 far 0 100 0 - 7.7-34.2 HA GLU 54 - QD2 LEU 118 far 0 89 0 - 8.0-14.8 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 8.4-15.3 HA GLU 81 - QD2 LEU 118 far 0 85 0 - 8.8-18.2 HA LYS 80 - QD2 LEU 118 far 0 73 0 - 8.8-21.1 HA2 GLY 94 - QD2 LEU 418 far 0 68 0 - 8.9-35.9 HD3 PRO 112 - QD2 LEU 418 far 0 99 0 - 9.6-32.8 HD2 PRO 126 - QD2 LEU 418 far 0 99 0 - 9.9-47.0 Violated in 7 structures by 0.65 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.74: HD2 PRO 109 + QD2 LEU 118 OK 74 76 98 100 1.8-5.7 3940/2.1=87, 3.0/3689=52, 3.0/3685=43, 1.8/3670=38...(25) HD2 PRO 109 - QD2 LEU 418 far 2 76 3 - 5.1-37.8 Violated in 10 structures by 0.32 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.75: HD2 PRO 109 + QD1 LEU 118 OK 75 76 100 99 1.7-4.4 3939/2.1=52, 3.6/3924=42, 2.3/3931=29, 3675=25...(25) HD2 PRO 109 - QD1 LEU 418 far 0 76 0 - 5.2-40.3 Violated in 5 structures by 0.16 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 15 assignments used, quality = 0.83: HA VAL 104 + QD1 LEU 118 OK 83 99 88 95 1.7-6.6 3586/3.1=38, 3588/3936=36, 3938/2.1=35, 3.0/3922=24...(21) HA3 GLY 110 - QD1 LEU 118 far 8 63 13 - 2.4-7.3 HA VAL 104 - QD1 LEU 418 far 2 99 3 - 4.4-42.5 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 6.5-9.5 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 6.7-8.7 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 6.8-11.0 HA3 GLY 110 - QD1 LEU 418 far 0 63 0 - 7.5-36.7 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 7.8-13.2 HA2 GLY 94 - QD1 LEU 118 far 0 100 0 - 8.1-12.8 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 8.3-17.5 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 8.5-44.4 HA LEU 62 - QD1 LEU 418 far 0 97 0 - 9.1-37.0 HD2 PRO 97 - QD1 LEU 418 far 0 65 0 - 9.3-43.3 HA LYS 80 - QD1 LEU 118 far 0 100 0 - 9.5-23.3 HA LEU 84 - QD1 LEU 118 far 0 63 0 - 10.0-18.4 Violated in 5 structures by 0.48 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 14 assignments used, quality = 0.93: HA ALA 115 + QD1 LEU 118 OK 93 99 100 94 1.8-3.7 3937/2.1=53, 3888/2.1=32, 3884=22, 2.9/3922=21...(17) HA ALA 116 - QD1 LEU 118 far 12 83 15 - 4.2-6.3 QA GLY 106 - QD1 LEU 118 far 2 99 3 - 4.4-7.6 QA GLY 106 - QD1 LEU 418 far 2 99 3 - 4.5-26.2 HA GLN 105 - QD1 LEU 418 far 2 60 3 - 4.6-41.7 HA GLN 105 - QD1 LEU 118 far 0 60 0 - 5.0-9.6 HA LEU 89 - QD1 LEU 418 far 0 98 0 - 6.4-36.4 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 6.5-13.3 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 7.3-16.2 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 7.7-16.7 HA ALA 115 - QD1 LEU 418 far 0 99 0 - 8.2-41.6 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 8.3-40.1 QA GLY 127 - QD1 LEU 418 far 0 76 0 - 9.3-28.2 HA ALA 116 - QD1 LEU 418 far 0 83 0 - 9.9-42.1 Violated in 1 structures by 0.02 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.95: HA VAL 119 + HG LEU 118 OK 95 100 100 95 2.9-5.4 5.3/528=44, ~1310=37, ~1311=37, 6.3/3912=32...(9) HA VAL 119 - HG LEU 418 far 0 100 0 - 9.1-72.7 Violated in 17 structures by 0.40 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 11 assignments used, quality = 0.00: HB3 ARG 103 - HA VAL 119 poor 16 85 70 27 2.6-10.4 3556/4006=12, 3556/2730=5, 3541/5.3=3, 4.8/3946=3...(7) HG LEU 96 - HA VAL 119 far 8 76 10 - 5.0-7.8 HG LEU 96 - HA VAL 419 far 2 76 3 - 3.9-71.9 HB3 PRO 112 - HA VAL 119 far 0 97 0 - 6.5-13.0 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 6.9-10.4 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 7.3-11.6 HB3 ARG 103 - HA VAL 419 far 0 85 0 - 7.9-76.1 QB ALA 61 - HA VAL 119 far 0 100 0 - 8.0-12.0 QB ALA 61 - HA VAL 419 far 0 100 0 - 8.7-40.4 HB2 ARG 124 - HA VAL 419 far 0 100 0 - 9.5-79.6 HB3 PRO 109 - HA VAL 419 far 0 97 0 - 9.7-68.4 Violated in 10 structures by 0.52 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.61 A): 2 out of 4 assignments used, quality = 0.99: HB3 LEU 122 + HA VAL 119 OK 94 99 95 100 4.2-5.3 1879=97, 3.1/4006=82, 1.8/1882=82, 1327/616=76...(12) HG12 ILE 100 + HA VAL 119 OK 77 100 78 99 2.2-8.4 3953/3958=75, 2.1/2730=72, 3468/3947=42, 3469/3948=36...(9) HB3 LEU 122 - HA VAL 419 far 2 99 3 - 4.4-75.2 HG12 ILE 100 - HA VAL 419 far 0 100 0 - 7.5-75.9 Violated in 4 structures by 0.03 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 4 out of 15 assignments used, quality = 0.96: QG2 ILE 100 + HA VAL 119 OK 74 100 85 87 1.5-5.6 1610/3.2=48, 3.0/2730=28, 1609/3947=25, 3465/3948=20...(11) QD1 LEU 122 + HA VAL 119 OK 58 63 98 94 1.7-4.0 4006=51, 2.1/4002=41, 3.1/1882=30, 3.1/1879=28...(12) QD1 ILE 100 + HA VAL 119 OK 47 89 75 71 1.9-7.9 2730=30, ~3953=19, 3472/3948=17, 2.1/3945=14...(9) QD2 LEU 122 + HA VAL 119 OK 31 60 55 94 1.6-5.6 2.1/4006=59, 2.1/4002=41, 3.1/1882=30, 3.1/1879=28...(11) QQG VAL 104 - HA VAL 119 poor 14 71 43 47 2.3-6.1 4.8/3944=23, 3591/3947=17, 3592/3948=12, 3593/6.1=6 QD2 LEU 118 - HA VAL 119 far 11 87 13 - 2.4-5.9 QQG VAL 104 - HA VAL 419 far 4 71 5 - 1.9-26.1 QD1 LEU 122 - HA VAL 419 far 2 63 3 - 1.9-46.7 QD2 LEU 122 - HA VAL 419 far 2 60 3 - 1.9-47.7 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 5.3-8.7 HB3 LEU 96 - HA VAL 419 far 0 76 0 - 5.6-71.3 QG2 ILE 100 - HA VAL 419 far 0 100 0 - 5.7-44.4 QG1 VAL 88 - HA VAL 119 far 0 97 0 - 6.7-11.7 QD1 ILE 100 - HA VAL 419 far 0 89 0 - 7.0-47.1 QD2 LEU 118 - HA VAL 419 far 0 87 0 - 9.1-42.8 Violated in 2 structures by 0.04 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 3.2-5.1 3319/3958=89, 1754/3.2=86, 1314/3.0=70, 2.1/3948=66...(15) QD1 LEU 96 - HA VAL 419 far 10 99 10 - 4.2-42.4 Violated in 5 structures by 0.59 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 3.9-6.4 1744/3958=95, 1753/3.2=92, 2.1/3947=87, 1315/3.0=76...(14) QD2 LEU 96 - HA VAL 419 far 10 99 10 - 4.8-43.3 Violated in 2 structures by 0.43 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QG1 VAL 119 OK 92 100 93 100 1.6-5.2 1744=92, 2.1/3951=67, 1753/2.1=61, 2.1/3952=35...(17) QD2 LEU 96 - QG1 VAL 419 far 10 100 10 - 2.8-19.2 Violated in 4 structures by 0.41 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.62: QD2 LEU 62 + QG1 VAL 119 OK 62 100 75 82 2.9-8.3 166/163=57, 147/151=34, 2308/174=18, 1618/8.9=11...(6) QD2 LEU 62 - QG1 VAL 419 far 7 100 8 - 5.3-16.6 QD1 LEU 73 - QG1 VAL 119 far 0 100 0 - 8.8-14.5 Violated in 18 structures by 1.64 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 1.5-3.7 3319=87, 2.1/3949=62, 1754/2.1=38, 165/163=35...(18) QD1 LEU 96 - QG1 VAL 419 far 10 99 10 - 3.2-20.1 Violated in 4 structures by 0.49 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 2 out of 8 assignments used, quality = 0.85: HG LEU 96 + QG1 VAL 119 OK 73 85 88 98 3.2-6.3 2.1/3951=71, 2.1/3949=69, ~1753=36, ~1754=36...(9) HB2 LEU 122 + QG1 VAL 119 OK 44 99 48 93 3.8-5.7 1882/3958=36, 1326/1328=33, 3956/2.1=27, ~1879=22...(12) HG2 ARG 103 - QG1 VAL 119 poor 11 78 55 26 1.8-10.1 ~3944=16, 3956/2.1=4, 4012/8.8=4, 3555/1610=2 HG LEU 96 - QG1 VAL 419 far 8 85 10 - 3.6-45.0 HB2 LEU 122 - QG1 VAL 419 far 2 99 3 - 3.3-43.0 HG2 ARG 103 - QG1 VAL 419 far 2 78 3 - 4.1-43.1 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 6.9-11.5 QB ARG 66 - QG1 VAL 119 far 0 99 0 - 7.2-13.1 Violated in 18 structures by 0.51 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 1 out of 7 assignments used, quality = 0.82: HG12 ILE 100 + QG1 VAL 119 OK 82 100 88 94 1.8-7.9 3468/3951=44, 3.2/1610=44, 3469/3949=38, ~2730=28...(11) HB3 LEU 122 - QG1 VAL 119 far 5 99 5 - 5.0-6.6 HG12 ILE 100 - QG1 VAL 419 far 3 100 3 - 5.4-46.1 HB3 LEU 122 - QG1 VAL 419 far 2 99 3 - 4.2-43.9 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 7.6-13.4 QG ARG 66 - QG1 VAL 119 far 0 93 0 - 8.0-14.1 QB ALA 63 - QG1 VAL 419 far 0 63 0 - 9.3-16.0 Violated in 14 structures by 1.05 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 2 out of 17 assignments used, quality = 0.79: HG LEU 122 + QG2 VAL 119 OK 68 87 83 95 2.7-6.6 4002/3.2=43, ~4006=32, 3988/3978=29, 3.0/3956=28...(14) QB ARG 123 + QG2 VAL 119 OK 32 81 45 89 3.5-7.2 2.2/4025=72, ~4028=23, 4031/1761=22, 5.9/3978=21...(6) HG LEU 118 - QG2 VAL 119 poor 20 87 23 - 2.9-6.2 HB2 LEU 93 - QG2 VAL 119 far 10 78 13 - 1.5-9.9 HB VAL 104 - QG2 VAL 119 far 9 95 10 - 4.7-7.7 HB3 GLN 101 - QG2 VAL 119 far 5 100 5 - 3.7-8.5 HB3 GLN 101 - QG2 VAL 419 far 2 100 3 - 4.4-44.9 HB VAL 104 - QG2 VAL 419 far 2 95 3 - 5.0-43.3 HG LEU 122 - QG2 VAL 419 far 2 87 3 - 3.7-44.2 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 5.8-15.1 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 6.9-11.0 QB ARG 123 - QG2 VAL 419 far 0 81 0 - 7.3-30.6 HB2 LEU 65 - QG2 VAL 119 far 0 99 0 - 7.4-12.1 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 7.8-12.5 HG LEU 118 - QG2 VAL 419 far 0 87 0 - 8.1-42.1 HB2 LEU 93 - QG2 VAL 419 far 0 78 0 - 8.4-42.3 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 8.7-44.6 Violated in 10 structures by 0.16 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 2 out of 8 assignments used, quality = 0.91: HB2 LEU 122 + QG2 VAL 119 OK 72 99 75 98 2.9-6.1 1882/3.2=45, 3.0/3955=39, 1326/3978=38, ~1879=29...(15) HG LEU 96 + QG2 VAL 119 OK 66 85 78 100 2.1-7.1 2.1/1753=77, 2.1/1754=77, ~3951=49, ~3949=48...(12) HG2 ARG 103 - QG2 VAL 119 poor 11 78 45 32 3.5-9.8 ~3944=22, 3952/2.1=7, 4012/8.8=4, 3555/8.8=1 HG LEU 96 - QG2 VAL 419 far 4 85 5 - 3.6-43.6 HB2 LEU 122 - QG2 VAL 419 far 2 99 3 - 4.9-42.7 HG2 ARG 103 - QG2 VAL 419 far 0 78 0 - 6.5-43.7 QB ARG 66 - QG2 VAL 119 far 0 99 0 - 8.1-12.7 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 8.5-12.5 Violated in 12 structures by 0.19 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.99: QB TYR 52 + QG2 VAL 119 OK 90 100 90 100 4.5-6.7 2.1/250=92, 229/238=76, 1749/1753=69, 3343/1760=12...(7) HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.9-4.7 1491=84, 804/806=81, 1.8/1488=79, 3.0/1761=78...(12) QB TYR 52 - QG2 VAL 419 far 5 100 5 - 5.3-26.0 HB2 ASP 120 - QG2 VAL 419 far 2 89 3 - 5.9-42.9 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 1.9-2.4 3.2=93, 3.0/3969=51, 3.6/807=32, 616/1328=23...(16) HA VAL 119 - QG1 VAL 419 far 0 100 0 - 5.9-43.5 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 9 assignments used, quality = 0.99: HA ALA 116 + QG1 VAL 119 OK 98 98 100 100 1.8-4.7 3960/2.1=69, 1759/2.1=58, 3883=50, 117/174=43...(17) HA ALA 115 + QG1 VAL 119 OK 58 81 93 78 2.1-5.5 3883=37, 584/3969=18, 3893/163=15, 5.4/3883=15...(11) HA LEU 89 - QG1 VAL 119 far 4 83 5 - 2.3-8.8 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 6.4-9.6 HA ALA 115 - QG1 VAL 419 far 0 81 0 - 7.5-42.3 HA LEU 89 - QG1 VAL 419 far 0 83 0 - 7.6-38.7 HA ALA 116 - QG1 VAL 419 far 0 98 0 - 9.1-42.8 HA LEU 65 - QG1 VAL 119 far 0 100 0 - 9.1-14.1 HD2 PRO 98 - QG1 VAL 419 far 0 87 0 - 10.0-47.3 Violated in 1 structures by 0.03 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 1 out of 7 assignments used, quality = 0.90: HA ALA 116 + HB VAL 119 OK 90 98 95 97 2.4-5.5 1759/2.1=56, 3890=41, 3959/2.1=41, 624/3968=36...(13) HA ALA 115 - HB VAL 119 far 14 81 18 - 3.4-7.4 HA LEU 89 - HB VAL 119 far 2 83 3 - 4.5-11.8 HA ALA 115 - HB VAL 419 far 0 81 0 - 7.0-71.2 HA ALA 116 - HB VAL 419 far 0 98 0 - 8.4-71.7 HD2 PRO 98 - HB VAL 119 far 0 87 0 - 9.1-13.0 HA LEU 89 - HB VAL 419 far 0 83 0 - 9.9-64.9 Violated in 4 structures by 0.19 A. Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 3.1-4.0 616=99, 3995/4006=80, 1324/4002=76, 592/621=66...(13) H LEU 122 - HA VAL 419 far 2 100 3 - 4.4-74.8 HE21 GLN 101 - HA VAL 419 far 2 60 3 - 3.0-76.1 HE21 GLN 101 - HA VAL 119 far 2 60 3 - 5.3-11.1 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 3 assignments used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.6-2.8 3.0=100 H GLN 91 - HA VAL 119 far 0 89 0 - 7.9-15.2 H VAL 119 - HA VAL 419 far 0 100 0 - 9.3-73.7 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 - 7.6-73.3 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 2 out of 7 assignments used, quality = 0.91: HZ PHE 92 + HB VAL 119 OK 85 99 85 100 2.8-9.2 174/2.1=95, 181/2.1=91, 117/3960=64, ~163=64...(15) HE22 GLN 59 + HB VAL 119 OK 45 90 65 76 4.4-16.5 3892/3960=20, 855/7.5=20, 856/1621=17, 627/3967=15...(9) QD PHE 92 - HB VAL 119 poor 19 83 23 - 2.8-7.1 HZ PHE 92 - HB VAL 419 far 7 99 8 - 2.6-71.1 HE22 GLN 59 - HB VAL 419 far 5 90 5 - 4.8-73.7 QD PHE 92 - HB VAL 419 far 4 83 5 - 5.9-49.7 HE22 GLN 107 - HB VAL 119 far 2 100 3 - 5.6-12.5 Violated in 4 structures by 1.02 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.4-3.6 1312/2.1=75, 1309=69, 3979/2.1=59, 599/3968=42...(19) H GLN 91 - HB VAL 119 far 0 89 0 - 6.5-14.1 H VAL 119 - HB VAL 419 far 0 100 0 - 9.0-72.6 Violated in 1 structures by 0.01 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 2.1-3.3 806/2.1=67, 3970/2.1=65, 805=61, 599/3967=56...(13) H ASP 120 - HB VAL 419 far 0 95 0 - 7.3-71.8 H ALA 55 - HB VAL 119 far 0 100 0 - 8.4-16.3 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 1.8-2.7 1312=96, 3967/2.1=49, 3.0/3958=46, 3979/2.1=43...(20) H GLN 91 - QG1 VAL 119 far 0 99 0 - 5.6-10.2 H VAL 119 - QG1 VAL 419 far 0 99 0 - 6.8-42.3 H GLY 128 - QG1 VAL 119 far 0 60 0 - 8.5-17.2 Violated in 1 structures by 0.01 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 3.5-4.0 807=94, 3968/2.1=74, 806/2.1=71, 599/3969=67...(15) H ASP 120 - QG1 VAL 419 far 2 95 3 - 4.4-42.4 H ALA 55 - QG1 VAL 119 far 0 100 0 - 7.6-13.2 H ALA 55 - QG1 VAL 419 far 0 100 0 - 9.8-48.3 Violated in 4 structures by 0.02 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 2 out of 11 assignments used, quality = 0.97: QD PHE 92 + QG1 VAL 119 OK 84 97 88 99 1.8-6.7 2.2/163=66, 3.8/174=44, 148/3951=44, 151=40...(17) HZ PHE 92 + QG1 VAL 119 OK 83 92 90 100 1.8-8.4 174=92, 2.2/163=66, 181/2.1=57, 183/3949=36...(19) HE22 GLN 107 - QG1 VAL 119 far 10 99 10 - 4.2-9.7 HZ PHE 92 - QG1 VAL 419 far 9 92 10 - 2.1-43.9 QD PHE 92 - QG1 VAL 419 far 7 97 8 - 4.3-25.9 HE22 GLN 59 - QG1 VAL 119 far 5 99 5 - 4.8-13.4 H LEU 96 - QG1 VAL 119 far 3 63 5 - 3.5-6.8 HE22 GLN 59 - QG1 VAL 419 far 2 99 3 - 4.1-43.4 H LEU 96 - QG1 VAL 419 far 0 63 0 - 6.6-42.0 HE22 GLN 107 - QG1 VAL 419 far 0 99 0 - 9.4-41.8 H PHE 50 - QG1 VAL 119 far 0 96 0 - 9.6-13.3 Violated in 2 structures by 0.60 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.89: QE PHE 92 + QG1 VAL 119 OK 89 99 90 100 1.7-7.1 163=99, 2.2/174=69, 165/3951=48, 3977/2.1=45...(21) QE PHE 92 - QG1 VAL 419 far 10 99 10 - 2.3-27.5 HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 8.3-14.8 Violated in 2 structures by 0.63 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.86: QE TYR 52 + QG2 VAL 119 OK 86 96 90 100 1.8-7.4 238=94, 2.2/250=77, 240/1753=59, 3975/2.1=49...(20) QE TYR 52 - QG2 VAL 419 far 10 96 10 - 1.9-27.9 Violated in 3 structures by 0.47 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.88: QE TYR 52 + QG1 VAL 119 OK 88 96 93 100 1.9-8.5 238/2.1=95, 240/3949=83, 109/163=78, 115/174=75...(13) QE TYR 52 - QG1 VAL 419 far 10 96 10 - 3.2-29.6 Violated in 4 structures by 0.34 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 3 out of 11 assignments used, quality = 0.90: HZ PHE 92 + QG2 VAL 119 OK 80 92 88 100 1.9-9.2 181=89, 174/2.1=75, 2.2/3977=58, ~163=48...(19) QD PHE 92 + QG2 VAL 119 OK 34 97 35 100 1.8-6.7 151/2.1=65, 2.2/3977=58, 3.8/181=50, 148/1754=50...(18) HE22 GLN 59 + QG2 VAL 119 OK 21 99 25 86 4.3-14.5 866/2156=27, 164/841=26, 3966/2.1=18, 855/6.9=17...(11) HZ PHE 92 - QG2 VAL 419 far 9 92 10 - 3.2-42.0 H LEU 96 - QG2 VAL 119 far 8 63 13 - 2.8-8.1 HE22 GLN 59 - QG2 VAL 419 far 2 99 3 - 4.6-43.9 HE22 GLN 107 - QG2 VAL 119 far 2 99 3 - 4.6-10.7 QD PHE 92 - QG2 VAL 419 far 0 97 0 - 5.7-24.5 H LEU 96 - QG2 VAL 419 far 0 63 0 - 6.7-41.6 H PHE 50 - QG2 VAL 119 far 0 96 0 - 9.5-13.9 HE22 GLN 107 - QG2 VAL 419 far 0 99 0 - 9.5-42.4 Violated in 3 structures by 0.65 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.92: QE PHE 92 + QG2 VAL 119 OK 92 100 93 100 1.9-7.6 163/2.1=92, 2.2/181=85, 167/1753=64, ~174=61...(21) QE PHE 92 - QG2 VAL 419 far 10 100 10 - 4.0-25.8 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 6.1-9.8 HD2 HIS 51 - QG2 VAL 119 far 0 97 0 - 7.9-13.2 QD PHE 50 - QG2 VAL 419 far 0 76 0 - 8.9-22.5 Violated in 3 structures by 0.68 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 5 assignments used, quality = 1.00: H LEU 122 + QG2 VAL 119 OK 100 100 100 100 3.5-4.9 616/3.2=85, 1328/2.1=82, 594/806=66, 614/1761=57...(14) HE21 GLN 101 - QG2 VAL 119 far 11 60 18 - 2.7-9.5 H LEU 122 - QG2 VAL 419 far 2 100 3 - 5.3-42.6 HE21 GLN 101 - QG2 VAL 419 far 2 60 3 - 2.1-47.9 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 1.7-3.8 1312/2.1=83, 4.0=76, 3967/2.1=74, 599/806=52...(21) H GLN 91 - QG2 VAL 119 far 0 89 0 - 7.0-12.0 H VAL 119 - QG2 VAL 419 far 0 100 0 - 7.8-42.8 Violated in 18 structures by 0.08 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.6-3.3 806=95, 3968/2.1=72, 3970/2.1=69, 2.9/1761=57...(15) H ALA 55 - QG2 VAL 119 far 0 100 0 - 6.4-13.0 H ASP 120 - QG2 VAL 419 far 0 95 0 - 6.8-42.2 H ALA 55 - QG2 VAL 419 far 0 100 0 - 7.7-46.4 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 9 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 1 57 3 - 5.4-18.8 HE21 GLN 59 - QA GLY 421 far 0 57 0 - 6.5-48.6 H LEU 122 - QA GLY 106 far 0 70 0 - 7.4-13.3 HE21 GLN 101 - QA GLY 121 far 0 65 0 - 7.5-14.7 H LEU 122 - QA GLY 421 far 0 100 0 - 8.1-56.7 HE21 GLN 101 - QA GLY 421 far 0 65 0 - 8.2-57.7 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 8.3-13.9 H LEU 122 - QA GLY 406 far 0 70 0 - 8.7-56.5 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 12 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.2 2.5=100 H VAL 104 - QA GLY 121 far 2 99 3 - 2.8-11.3 H ALA 115 - QA GLY 421 far 2 71 3 - 4.6-49.0 H VAL 104 - QA GLY 106 far 0 69 0 - 5.7-6.8 H VAL 104 - QA GLY 421 far 0 99 0 - 6.0-55.0 H GLY 121 - QA GLY 106 far 0 69 0 - 6.2-14.0 H GLY 121 - QA GLY 421 far 0 99 0 - 7.5-54.9 H ALA 115 - QA GLY 121 far 0 71 0 - 8.7-10.2 H ALA 115 - QA GLY 406 far 0 43 0 - 9.1-47.9 H GLY 121 - QA GLY 406 far 0 69 0 - 9.2-55.3 H ALA 115 - QA GLY 106 far 0 43 0 - 9.3-12.5 H VAL 104 - QA GLY 406 far 0 69 0 - 9.9-51.8 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 5 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.6-2.9 3.0=100 HE21 GLN 101 - HA LEU 422 far 0 65 0 - 7.9-78.8 HE21 GLN 101 - HA LEU 122 far 0 65 0 - 8.2-15.1 H LEU 122 - HA LEU 422 far 0 100 0 - 8.3-77.5 HE21 GLN 59 - HA LEU 122 far 0 57 0 - 9.6-20.6 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 3 assignments used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.2-3.6 3.6=99, 603/3.0=58, 1884/3.0=29, 5.5/563=25...(15) H ARG 123 - HA LEU 422 far 0 98 0 - 8.1-78.8 H GLY 94 - HA LEU 122 far 0 83 0 - 8.7-18.2 Violated in 3 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.2-3.0 1326=86, 1327/1.8=81, 1324/3.0=66, 3995/3.1=58...(22) H LEU 122 - HB2 LEU 422 far 0 97 0 - 6.4-76.9 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 5 assignments used, quality = 1.00: H LEU 122 + HB3 LEU 122 OK 100 100 100 100 3.2-3.7 1327=98, 1326/1.8=97, 1324/3.0=79, 3991/3.1=57...(21) HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 6.5-13.2 H LEU 122 - HB3 LEU 422 far 0 100 0 - 6.7-77.6 HE21 GLN 101 - HB3 LEU 422 far 0 85 0 - 8.0-78.5 H ALA 95 - HB3 LEU 122 far 0 68 0 - 8.3-16.4 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 6 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 1.7-2.9 1324=99, 3995/2.1=77, 1326/3.0=74, 1327/3.0=69...(21) HE21 GLN 101 - HG LEU 122 far 2 65 3 - 4.2-13.3 H LEU 122 - HG LEU 422 far 0 100 0 - 5.5-77.7 HE21 GLN 59 - HG LEU 122 far 0 57 0 - 8.2-18.5 HE21 GLN 101 - HG LEU 422 far 0 65 0 - 8.3-79.4 HE21 GLN 59 - HG LEU 422 far 0 57 0 - 10.0-72.6 Violated in 2 structures by 0.04 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.20 A): 1 out of 5 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 1.9-4.4 593/1324=72, 3992/2.1=72, 3.6/563=68, 1881/3.0=48...(21) H LEU 118 - HG LEU 422 far 3 100 3 - 5.3-73.8 H LEU 118 - HG LEU 122 far 3 100 3 - 5.4-9.5 H ARG 123 - HG LEU 422 far 0 60 0 - 6.4-79.8 H GLU 114 - HG LEU 122 far 0 100 0 - 8.8-15.7 Violated in 4 structures by 0.10 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 4 assignments used, quality = 0.00: H ALA 115 + HG LEU 122 far 0 95 0 - 6.6-14.0 H GLY 128 + HG LEU 122 far 0 99 0 - 7.7-15.4 H ALA 115 + HG LEU 422 far 0 95 0 - 8.2-69.4 H GLN 91 + HG LEU 122 far 0 90 0 - 9.3-19.0 Violated in 20 structures by 4.86 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 1.8-4.2 1324/2.1=91, 3995/2.1=80, 1326/3.1=73, 1327/3.1=68...(31) HE21 GLN 101 - QD2 LEU 122 far 3 65 5 - 3.6-10.9 H LEU 122 - QD2 LEU 422 far 2 100 3 - 3.1-49.6 H PHE 47 - QD2 LEU 86 far 0 78 0 - 7.7-11.3 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 7.8-14.0 H PHE 47 - QD2 LEU 386 far 0 78 0 - 8.0-35.7 HE21 GLN 101 - QD2 LEU 422 far 0 65 0 - 8.5-50.5 HE21 GLN 64 - QD2 LEU 386 far 0 77 0 - 9.4-38.0 Violated in 15 structures by 0.10 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.21 A): 1 out of 11 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 1.8-4.6 3989/2.1=72, 5.0=60, 593/3991=58, 1881/3.1=47...(20) H GLN 82 - QD2 LEU 86 poor 16 65 25 - 3.4-8.4 H ARG 123 - QD2 LEU 422 far 3 60 5 - 4.0-51.2 H LEU 118 - QD2 LEU 422 far 3 100 3 - 4.9-45.8 H LEU 118 - QD2 LEU 122 far 3 100 3 - 5.6-9.3 H GLU 114 - QD2 LEU 122 far 0 100 0 - 7.5-14.5 H GLN 82 - QD2 LEU 386 far 0 65 0 - 7.7-30.6 H ALA 43 - QD2 LEU 86 far 0 48 0 - 8.2-11.8 H GLU 114 - QD2 LEU 86 far 0 77 0 - 8.9-20.4 H ALA 43 - QD2 LEU 386 far 0 48 0 - 8.9-31.6 H GLU 114 - QD2 LEU 422 far 0 100 0 - 9.8-40.8 Violated in 3 structures by 0.05 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 2 out of 5 assignments used, quality = 0.93: H ARG 103 + QD1 LEU 122 OK 78 99 90 87 2.6-9.0 3560/4007=54, 238/4005=21, 4.0/4015=17, 3.0/3559=15...(12) H ILE 100 + QD1 LEU 122 OK 69 100 88 79 3.2-8.2 3.0/4005=51, 3492/4013=19, ~423=10, 4.0/431=10...(13) H ILE 100 - QD1 LEU 422 far 2 100 3 - 4.1-47.4 H ARG 103 - QD1 LEU 422 far 2 99 3 - 3.7-47.5 QE PHE 47 - QD1 LEU 122 far 0 99 0 - 8.7-14.6 Violated in 4 structures by 0.38 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 1.6-3.5 1324/2.1=75, 1326/4014=65, 3991/2.1=52, 1327/3.1=51...(30) H LEU 122 - QD1 LEU 422 far 2 97 3 - 4.3-47.3 Violated in 14 structures by 0.08 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 4 assignments used, quality = 0.00: H ALA 115 + QD1 LEU 122 far 5 95 5 - 4.3-10.9 H GLY 128 + QD1 LEU 122 far 0 99 0 - 5.8-14.2 H GLN 91 + QD1 LEU 122 far 0 90 0 - 8.3-15.6 H ALA 115 + QD1 LEU 422 far 0 95 0 - 8.4-41.2 Violated in 20 structures by 3.51 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 7 100 8 - 4.5-9.7 H LEU 68 + QD2 LEU 86 far 0 60 0 - 7.4-11.4 H SER 79 + QD2 LEU 386 far 0 100 0 - 7.5-31.5 Violated in 20 structures by 2.91 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG12 ILE 100 - HB2 LEU 122 far 5 100 5 - 3.9-11.9 HB3 LEU 122 - HB2 LEU 422 far 0 99 0 - 4.7-77.7 HG12 ILE 100 - HB2 LEU 422 far 0 100 0 - 7.3-75.8 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HB3 LEU 122 OK 27 81 60 55 1.9-9.2 ~4008=12, ~4007=10, 4012/3.1=10, 3.0/4000=8...(15) HG2 ARG 103 - HB3 LEU 422 far 2 81 3 - 3.1-78.5 HB2 LEU 122 - HB3 LEU 422 far 0 99 0 - 4.7-77.7 HG LEU 96 - HB3 LEU 122 far 0 83 0 - 5.5-11.6 HG LEU 96 - HB3 LEU 422 far 0 83 0 - 9.3-73.3 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 12 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 2.2-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 28 65 55 77 2.9-10.7 568/1.8=20, ~4008=15, 4015/3.1=14, ~4007=14...(21) HB3 GLU 125 - HB3 LEU 122 far 10 99 10 - 3.9-9.5 HB2 LEU 93 - HB3 LEU 122 far 2 95 3 - 2.7-16.1 HB VAL 104 - HB3 LEU 122 far 2 78 3 - 3.8-11.2 HB3 ARG 103 - HB3 LEU 422 far 2 65 3 - 1.6-77.0 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 5.0-9.3 HG LEU 122 - HB3 LEU 422 far 0 98 0 - 5.3-78.1 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 5.9-12.3 HB VAL 104 - HB3 LEU 422 far 0 78 0 - 6.1-72.8 HB3 GLN 101 - HB3 LEU 422 far 0 99 0 - 7.0-74.8 HG LEU 118 - HB3 LEU 422 far 0 98 0 - 7.4-72.6 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 4 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.6 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 6.5-13.6 HB3 LEU 122 - HA LEU 422 far 0 99 0 - 7.1-79.6 HG12 ILE 100 - HA LEU 422 far 0 100 0 - 9.8-77.3 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 2 assignments used, quality = 0.95: HA VAL 119 + HG LEU 122 OK 95 100 95 100 2.2-6.0 4006/2.1=87, 616/1324=69, 1882/3.0=55, 1879/3.0=52...(13) HA VAL 119 - HG LEU 422 far 2 100 3 - 2.1-76.2 Violated in 3 structures by 0.15 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.40 A): 1 out of 12 assignments used, quality = 0.76: QA GLY 121 + HG LEU 122 OK 76 78 98 100 3.6-5.3 2.5/1324=94, 4.3/563=61, ~3995=56, ~3991=50...(22) HA ALA 115 - HG LEU 122 far 2 87 3 - 5.3-11.4 HA ALA 115 - HG LEU 422 far 2 87 3 - 5.7-72.2 QA GLY 106 - HG LEU 122 far 0 100 0 - 6.2-14.4 QA GLY 121 - HG LEU 422 far 0 78 0 - 6.7-57.5 QA GLY 127 - HG LEU 122 far 0 95 0 - 6.7-14.5 HA LEU 89 - HG LEU 122 far 0 85 0 - 6.8-17.4 HA PRO 112 - HG LEU 122 far 0 71 0 - 7.1-15.6 HA GLN 105 - HG LEU 122 far 0 85 0 - 7.3-15.1 HA GLN 105 - HG LEU 422 far 0 85 0 - 8.1-75.0 HA GLN 91 - HG LEU 122 far 0 92 0 - 9.1-18.9 HA PRO 112 - HG LEU 422 far 0 71 0 - 9.3-68.0 Violated in 17 structures by 0.74 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 1 out of 5 assignments used, quality = 0.25: HA LEU 118 + HG LEU 122 OK 25 100 28 89 3.7-7.1 3.0/4017=68, 5.3/4002=40, 619/1318=31, 6.1/3955=20 HA ARG 103 - HG LEU 122 far 12 96 13 - 4.9-13.6 HA LEU 118 - HG LEU 422 far 2 100 3 - 5.1-74.7 HA ARG 103 - HG LEU 422 far 0 96 0 - 7.1-79.7 HA3 GLY 57 - HG LEU 122 far 0 93 0 - 8.0-18.8 Violated in 18 structures by 1.90 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 2 out of 12 assignments used, quality = 0.78: HA ILE 100 + QD1 LEU 122 OK 66 96 85 81 1.7-8.7 3.0/3994=21, 3551/4007=19, 425=17, 423/3.1=15...(16) QA GLY 121 + QD1 LEU 122 OK 35 78 45 100 2.8-5.5 2.5/3995=74, ~1324=45, ~3988=38, ~3991=38...(25) HA ILE 100 - QD1 LEU 422 far 2 96 3 - 1.9-47.5 HA PRO 112 - QD1 LEU 122 far 2 85 3 - 4.5-11.6 HA GLN 105 - QD1 LEU 122 far 2 71 3 - 4.1-11.3 HA GLN 105 - QD1 LEU 422 far 0 71 0 - 5.9-44.6 QA GLY 121 - QD1 LEU 422 far 0 78 0 - 6.0-30.6 HB3 SER 111 - QD1 LEU 122 far 0 100 0 - 6.7-14.6 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 7.8-11.9 HA PRO 112 - QD1 LEU 422 far 0 85 0 - 8.9-39.6 HA GLN 91 - QD1 LEU 122 far 0 60 0 - 9.0-15.6 HA PHE 92 - QD1 LEU 422 far 0 99 0 - 9.7-39.1 Violated in 4 structures by 0.08 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.92: HA VAL 119 + QD1 LEU 122 OK 92 100 98 95 1.7-4.0 4002/2.1=48, 616/3995=41, 1882/3.1=35, 1879/3.1=33...(14) HA VAL 119 - QD1 LEU 422 far 2 100 3 - 1.9-46.7 Violated in 2 structures by 0.06 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.88: QD ARG 103 + QD1 LEU 122 OK 88 100 90 98 1.8-7.2 4008/2.1=77, 3546=20, 3560/3994=20, 3.3/4015=17...(27) HD3 PRO 97 - QD1 LEU 122 poor 8 100 25 30 5.1-7.5 3461/4005=9, 3377/4013=8, 3378/431=7, 240/3994=6...(6) QD ARG 103 - QD1 LEU 422 far 2 100 3 - 4.8-30.3 QD ARG 124 - QD1 LEU 422 far 2 87 3 - 3.5-33.0 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 5.7-9.3 HD3 PRO 97 - QD1 LEU 422 far 0 100 0 - 6.5-44.7 Violated in 5 structures by 0.40 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 1 out of 19 assignments used, quality = 0.66: QD ARG 103 + QD2 LEU 122 OK 66 100 75 88 1.9-8.8 4007/2.1=54, 2.5/4012=19, 3546=13, 3.3/4011=13...(19) HA LEU 73 - QD2 LEU 86 poor 16 72 23 - 1.7-6.5 QD ARG 103 - QD2 LEU 422 far 5 100 5 - 3.8-32.6 HA LEU 73 - QD2 LEU 386 far 4 72 5 - 3.8-31.9 QD ARG 124 - QD2 LEU 122 far 4 71 5 - 4.0-9.4 HD2 ARG 108 - QD2 LEU 122 far 2 71 3 - 4.1-16.4 QD ARG 124 - QD2 LEU 422 far 2 71 3 - 4.1-35.1 HD2 ARG 108 - QD2 LEU 86 far 1 48 3 - 4.6-23.9 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 5.5-10.3 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 5.7-9.0 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 5.7-11.1 HD2 ARG 108 - QD2 LEU 422 far 0 71 0 - 6.7-43.6 HD3 PRO 97 - QD2 LEU 422 far 0 97 0 - 8.7-46.2 HB2 PHE 47 - QD2 LEU 386 far 0 44 0 - 8.8-36.3 QD ARG 124 - QD2 LEU 86 far 0 48 0 - 9.1-25.2 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 9.5-12.8 HB2 PHE 50 - QD2 LEU 86 far 0 69 0 - 9.6-13.0 HD2 ARG 70 - QD2 LEU 386 far 0 62 0 - 9.6-30.9 QD ARG 46 - QD2 LEU 386 far 0 75 0 - 9.8-21.0 Violated in 16 structures by 1.29 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 12 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.2 3.1=100 ?HB3 LEU 73 - QD2 LEU 86 poor 18 34 53 - 2.0-6.0 HG12 ILE 100 - QD2 LEU 122 poor 9 100 25 37 2.9-8.1 4013/2.1=17, 3953/8.8=6, ~2720=5, 3.9/425=5...(9) HB3 LEU 122 - QD2 LEU 422 far 5 99 5 - 2.7-50.0 QG ARG 74 - QD2 LEU 86 far 2 73 3 - 3.8-9.5 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 6.1-10.6 QG ARG 74 - QD2 LEU 386 far 0 73 0 - 6.7-16.0 HG12 ILE 100 - QD2 LEU 422 far 0 100 0 - 7.3-49.2 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 7.8-13.6 QB ALA 63 - QD2 LEU 86 far 0 44 0 - 9.6-12.7 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 10.0-20.2 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 2 out of 24 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 23 83 40 70 1.9-11.0 3.3/4008=27, 4015/2.1=13, ~4007=11, 3.0/4012=10...(16) HB2 LEU 93 - QD2 LEU 122 far 7 99 8 - 2.6-13.8 HG LEU 122 - QD2 LEU 422 far 2 100 3 - 3.5-50.2 HB3 GLU 125 - QD2 LEU 122 far 2 100 3 - 4.0-8.0 HG LEU 118 - QD2 LEU 122 far 2 100 3 - 4.1-9.0 HB3 GLN 101 - QD2 LEU 122 far 2 93 3 - 2.8-9.6 HB3 ARG 103 - QD2 LEU 422 far 2 83 3 - 2.9-49.3 HB2 ARG 74 - QD2 LEU 86 far 2 66 3 - 3.0-10.3 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 4.6-10.2 HB VAL 104 - QD2 LEU 422 far 0 60 0 - 4.8-45.8 HG LEU 118 - QD2 LEU 422 far 0 100 0 - 5.0-45.6 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 5.2-23.5 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 5.3-10.2 HB3 PRO 112 - QD2 LEU 122 far 0 63 0 - 5.8-15.3 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 6.1-10.3 HB3 GLU 125 - QD2 LEU 422 far 0 100 0 - 6.7-51.7 HB2 ARG 74 - QD2 LEU 386 far 0 66 0 - 7.7-31.6 HB3 GLN 101 - QD2 LEU 422 far 0 93 0 - 7.8-47.4 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 8.5-11.6 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 8.6-12.7 HB3 PRO 112 - QD2 LEU 386 far 0 42 0 - 9.1-33.5 HB3 GLU 113 - QD2 LEU 86 far 0 62 0 - 9.3-20.1 QB ARG 46 - QD2 LEU 386 far 0 71 0 - 9.3-21.0 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 2.7-3.2 3.1=73, 4014/2.1=64, 1326/3991=30, 3.0/934=27...(21) HG2 ARG 103 + QD2 LEU 122 OK 31 65 63 76 1.9-9.8 2.5/4008=37, ~4007=16, 3999/3.1=9, 3.0/4011=9...(18) HB2 LEU 122 - QD2 LEU 422 far 5 96 5 - 1.6-49.1 HG2 ARG 103 - QD2 LEU 422 far 2 65 3 - 2.8-49.8 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 4.4-10.3 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 4.7-10.8 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 5.3-9.3 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 6.4-10.8 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 7.1-13.5 HG LEU 96 - QD2 LEU 422 far 0 93 0 - 8.2-46.2 HB3 PRO 109 - QD2 LEU 422 far 0 68 0 - 8.2-43.9 HG2 GLN 91 - QD2 LEU 122 far 0 78 0 - 8.3-18.0 QB ARG 66 - QD2 LEU 386 far 0 78 0 - 9.7-19.6 QB ARG 66 - QD2 LEU 122 far 0 100 0 - 9.8-16.7 HG2 GLN 91 - QD2 LEU 386 far 0 54 0 - 9.8-36.5 Violated in 16 structures by 0.19 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.2-2.9 3.1=86, 1.8/4014=78, 1327/3995=36, ~4012=27...(24) HG12 ILE 100 + QD1 LEU 122 OK 35 99 75 48 1.8-7.5 3.9/4005=17, 3945/4006=10, 3492/3994=9, 1.8/2720=8...(9) HB3 LEU 122 - QD1 LEU 422 far 5 100 5 - 3.3-47.6 HB2 LEU 96 - QD1 LEU 122 far 2 71 3 - 3.5-9.9 HG12 ILE 100 - QD1 LEU 422 far 0 99 0 - 4.8-47.4 HB2 LEU 96 - QD1 LEU 422 far 0 71 0 - 7.5-42.1 Violated in 2 structures by 0.01 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 10 assignments used, quality = 0.82: HB2 LEU 122 + QD1 LEU 122 OK 82 85 100 97 1.9-2.7 3.1=57, 1.8/4013=38, 4012/2.1=38, 1326/3995=30...(22) HG LEU 96 - QD1 LEU 122 far 2 99 3 - 3.8-7.9 HB2 LEU 122 - QD1 LEU 422 far 2 85 3 - 3.1-46.7 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 5.4-11.6 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 7.1-11.5 HG LEU 96 - QD1 LEU 422 far 0 99 0 - 7.5-44.0 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 9.3-17.7 HB3 PRO 109 - QD1 LEU 422 far 0 85 0 - 9.5-41.7 HG2 GLN 91 - QD1 LEU 122 far 0 60 0 - 9.9-15.5 QB ARG 66 - QD1 LEU 122 far 0 99 0 - 9.9-14.9 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 15 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 26 65 68 59 1.8-9.6 3.3/4007=17, ~4008=9, 4011/2.1=9, 568/3.1=7...(16) HG LEU 118 - QD1 LEU 122 far 10 98 10 - 1.8-7.5 HB VAL 104 - QD1 LEU 122 far 6 78 8 - 2.0-8.4 HB3 GLN 101 - QD1 LEU 122 far 2 99 3 - 2.3-9.4 HB2 LEU 93 - QD1 LEU 122 far 2 95 3 - 3.8-13.1 HB3 ARG 103 - QD1 LEU 422 far 2 65 3 - 3.2-47.5 HG LEU 122 - QD1 LEU 422 far 0 98 0 - 4.2-48.4 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 5.7-9.6 HB3 GLN 101 - QD1 LEU 422 far 0 99 0 - 5.7-45.2 HG LEU 118 - QD1 LEU 422 far 0 98 0 - 6.1-44.7 HB VAL 104 - QD1 LEU 422 far 0 78 0 - 6.4-43.5 HB3 GLU 125 - QD1 LEU 422 far 0 99 0 - 7.0-49.3 HB2 LEU 93 - QD1 LEU 422 far 0 95 0 - 7.8-42.5 HB3 GLU 113 - QD1 LEU 122 far 0 71 0 - 9.0-14.1 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 2.2-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 15 99 15 - 2.9-10.3 HB2 LEU 96 - HG LEU 122 far 2 71 3 - 2.9-12.3 HB3 LEU 122 - HG LEU 422 far 0 100 0 - 5.3-78.1 HG12 ILE 100 - HG LEU 422 far 0 99 0 - 7.7-77.9 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.19 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 118 - HG LEU 122 poor 16 76 28 78 3.6-7.3 3.0/4004=57, 6.1/4002=28, 6.5/3955=15, 540=10 QB ALA 102 - HG LEU 122 far 5 100 5 - 3.3-11.1 HB3 LEU 118 - HG LEU 422 far 2 76 3 - 3.0-76.5 QB ALA 102 - HG LEU 422 far 0 100 0 - 7.1-50.8 QB ALA 55 - HG LEU 122 far 0 97 0 - 9.7-18.6 Violated in 16 structures by 1.38 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 8 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 11 97 48 25 2.6-9.4 2730/4002=11, ~4013=4, 631/8.9=3, 569/3.0=3...(8) QD2 LEU 122 - HG LEU 422 far 2 100 3 - 3.5-50.2 QD1 LEU 122 - HG LEU 422 far 0 100 0 - 4.2-48.4 QQG VAL 104 - HG LEU 122 far 0 100 0 - 4.3-8.8 QQG VAL 104 - HG LEU 422 far 0 100 0 - 4.4-28.6 QD1 ILE 100 - HG LEU 422 far 0 97 0 - 5.8-48.5 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 8 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.0-2.2 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.2-2.9 3.1=100 QD1 ILE 100 - HB3 LEU 122 poor 12 89 25 53 2.4-10.0 2730/1879=18, 3484/3.0=9, 2732/423=8, 3484/6.0=8...(12) QD2 LEU 122 - HB3 LEU 422 far 5 100 5 - 2.7-50.0 QD1 LEU 122 - HB3 LEU 422 far 5 99 5 - 3.3-47.6 QQG VAL 104 - HB3 LEU 422 far 5 98 5 - 3.7-27.8 QQG VAL 104 - HB3 LEU 122 far 2 98 3 - 4.1-8.5 QD1 ILE 100 - HB3 LEU 422 far 0 89 0 - 6.0-47.7 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 3 out of 10 assignments used, quality = 1.00: QD2 LEU 122 + HA ARG 123 OK 97 99 98 100 2.1-5.4 3992/2.9=66, 3079/3.6=64, ~3989=41, 4039/2.5=39...(21) QD1 LEU 122 + HA ARG 123 OK 94 99 95 100 2.9-5.5 ~3992=42, ~3989=41, 933=37, 2.1/934=37...(22) QD1 ILE 100 + HA ARG 123 OK 48 100 53 91 2.7-11.5 2729/4.2=55, 3484=51, 631/1231=17, 4039/2.5=17...(11) QG2 ILE 100 - HA ARG 123 far 11 71 15 - 3.1-10.9 QD1 LEU 122 - HA ARG 423 far 5 99 5 - 3.2-51.2 QQG VAL 104 - HA ARG 423 far 2 100 3 - 2.7-31.0 QD2 LEU 122 - HA ARG 423 far 2 99 3 - 5.2-53.2 QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.7-10.7 QG2 ILE 100 - HA ARG 423 far 0 71 0 - 7.9-48.8 QD1 ILE 100 - HA ARG 423 far 0 100 0 - 8.2-51.3 Violated in 2 structures by 0.01 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 12 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 89 - QD ARG 123 far 4 81 5 - 2.7-18.2 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 5.2-13.3 HG3 PRO 109 - QD ARG 423 far 0 100 0 - 5.4-54.0 HB2 ARG 108 - QD ARG 123 far 0 97 0 - 7.3-16.0 HB2 ARG 108 - QD ARG 423 far 0 97 0 - 8.2-55.3 HB2 LEU 86 - QD ARG 123 far 0 96 0 - 8.3-23.6 HB2 LEU 62 - QD ARG 123 far 0 100 0 - 8.3-12.7 HG3 ARG 103 - QD ARG 423 far 0 98 0 - 9.0-59.8 QB LEU 84 - QD ARG 123 far 0 100 0 - 9.1-18.3 HB2 LEU 62 - QD ARG 423 far 0 100 0 - 9.6-50.3 HG3 PRO 109 - QD ARG 123 far 0 100 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 12 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 LEU 122 - QD ARG 123 poor 16 78 20 - 2.3-7.7 HB ILE 100 - QD ARG 123 far 14 97 15 - 3.3-10.9 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 4.8-7.4 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 5.4-13.4 HB2 LEU 122 - QD ARG 423 far 0 78 0 - 6.8-58.0 HG2 GLN 91 - QD ARG 123 far 0 96 0 - 6.9-18.7 HG2 ARG 103 - QD ARG 423 far 0 99 0 - 7.5-59.1 HG LEU 87 - QD ARG 123 far 0 89 0 - 8.3-22.3 HG LEU 86 - QD ARG 123 far 0 83 0 - 9.1-23.1 HB ILE 100 - QD ARG 423 far 0 97 0 - 9.6-58.2 HG3 PRO 112 - QD ARG 123 far 0 100 0 - 9.7-18.2 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 16 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.5 2.2=100 HG LEU 93 - QD ARG 123 far 4 73 5 - 2.8-14.6 HB3 PRO 126 - QD ARG 123 far 2 98 3 - 4.5-14.0 HB3 GLN 101 - QD ARG 123 far 2 78 3 - 3.9-13.4 HB2 PRO 109 - QD ARG 423 far 0 87 0 - 5.0-55.6 HB VAL 104 - QD ARG 423 far 0 99 0 - 5.9-56.1 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 5.9-14.2 HB VAL 104 - QD ARG 123 far 0 99 0 - 6.3-12.3 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 6.7-17.0 HB3 PRO 98 - QD ARG 123 far 0 90 0 - 7.3-15.4 HB2 ARG 103 - QD ARG 423 far 0 76 0 - 7.5-59.6 HB2 GLU 53 - QD ARG 423 far 0 100 0 - 8.3-56.1 QB ARG 123 - QD ARG 423 far 0 100 0 - 9.5-43.3 HB2 PRO 109 - QD ARG 123 far 0 87 0 - 9.7-14.2 HB2 LEU 65 - QD ARG 123 far 0 68 0 - 9.9-17.4 HG LEU 93 - QD ARG 423 far 0 73 0 - 10.0-56.1 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 3 assignments used, quality = 0.85: QG2 VAL 119 + QD ARG 123 OK 85 99 90 95 1.8-8.3 1756=63, 1761/4027=40, 2.1/4028=35, 238/4040=28...(12) QD2 LEU 87 - QD ARG 123 far 0 76 0 - 7.8-19.2 QG2 VAL 119 - QD ARG 423 far 0 99 0 - 8.0-29.7 Violated in 5 structures by 0.41 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 3 out of 9 assignments used, quality = 1.00: QD2 LEU 122 + QD ARG 123 OK 89 100 93 97 1.8-6.3 3992/4041=41, 4039/2.2=32, 3079/5.4=32, 934/4.2=26...(19) QD1 LEU 122 + QD ARG 123 OK 89 100 93 96 1.8-6.3 5.0/612=35, ~4039=27, 933/4.2=23, 4039/2.2=18...(21) QD1 ILE 100 + QD ARG 123 OK 74 97 78 99 1.9-10.9 2729=97, 3485/4040=36, 3484/4.2=27, 631/2.5=19...(14) QQG VAL 104 - QD ARG 123 far 7 100 8 - 5.3-10.2 QD1 LEU 122 - QD ARG 423 far 5 100 5 - 3.4-33.1 QQG VAL 104 - QD ARG 423 far 2 100 3 - 4.4-15.4 QD2 LEU 122 - QD ARG 423 far 2 100 3 - 4.8-33.8 QD1 ILE 100 - QD ARG 423 far 0 97 0 - 7.1-33.2 QD2 LEU 86 - QD ARG 123 far 0 81 0 - 7.3-20.0 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 3 assignments used, quality = 0.90: HA ASP 120 + QD ARG 123 OK 90 98 95 97 1.9-8.2 4031/2.2=49, 4032/2.5=47, 4035/2.5=43, 1761/4025=40...(10) HA GLU 125 - QD ARG 123 far 0 89 0 - 5.4-10.2 HA ASP 120 - QD ARG 423 far 0 98 0 - 6.9-57.8 Violated in 5 structures by 0.29 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 2 out of 11 assignments used, quality = 0.86: HB VAL 119 + QD ARG 123 OK 80 99 88 93 2.5-11.1 2.1/4025=80, 4.5/4042=31, 6.2/4027=27, ~3955=15...(6) HG2 PRO 58 + QD ARG 123 OK 30 100 58 52 2.9-12.1 1755/4025=27, 2179/4040=26, 805/4042=13 QG GLU 54 - QD ARG 123 poor 13 100 35 38 2.9-14.0 2190/4040=33, 3876/2729=6 HG2 PRO 97 - QD ARG 123 poor 8 81 28 34 2.4-12.7 3429/4040=20, 2726/2729=12, 1755/4025=6 HG2 PRO 58 - QD ARG 423 far 5 100 5 - 3.3-56.3 QG GLU 54 - QD ARG 423 far 2 100 3 - 3.7-41.9 HB2 LEU 89 - QD ARG 123 far 2 100 3 - 4.8-18.3 HG2 PRO 97 - QD ARG 423 far 0 81 0 - 7.6-58.4 HG3 GLU 114 - QD ARG 423 far 0 99 0 - 8.0-51.2 HB VAL 119 - QD ARG 423 far 0 99 0 - 8.8-56.6 HG3 GLU 85 - QD ARG 123 far 0 100 0 - 9.1-22.2 Violated in 9 structures by 0.61 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.5 2.2=100 QD ARG 123 - QB ARG 423 far 0 100 0 - 9.5-43.3 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 3 assignments used, quality = 0.94: HA ASP 120 + QB ARG 123 OK 94 100 95 99 2.5-7.3 4027/2.2=74, 4035/2.5=63, 4032/2.5=62, 610/3.4=54...(9) HA GLU 125 - QB ARG 123 far 9 60 15 - 4.0-8.1 HA ASP 120 - QB ARG 423 far 0 100 0 - 9.3-59.5 Violated in 5 structures by 0.21 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 1 out of 7 assignments used, quality = 0.95: HA ASP 120 + HG3 ARG 123 OK 95 100 95 100 1.8-7.1 4027/2.5=81, 4035/1.8=76, 4031/2.5=70, 610/4043=47...(8) HA ASP 120 - HG3 ARG 103 far 2 98 3 - 5.0-12.9 HA GLU 125 - HG3 ARG 123 far 2 76 3 - 5.8-10.2 HA GLU 125 - HG3 ARG 103 far 0 72 0 - 7.3-16.4 HA ASP 120 - HG3 ARG 423 far 0 100 0 - 8.7-79.1 HA GLU 125 - HG3 ARG 403 far 0 72 0 - 9.0-82.8 HA ASP 120 - HG3 ARG 403 far 0 98 0 - 9.3-77.8 Violated in 13 structures by 0.43 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 17 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.3-3.5 1232=100, 1231/1.8=78, 2.9/4043=48, 1235/2.5=42...(14) HA LEU 122 - HG3 ARG 103 poor 16 83 48 40 3.5-11.4 4034/1.8=9, 4.0/4036=8, ~3999=8, 4.0/4036=7...(8) HA LEU 122 - HG3 ARG 123 far 9 87 10 - 4.7-7.1 HA LEU 122 - HG3 ARG 403 far 2 83 3 - 4.9-79.7 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 5.3-10.6 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 6.2-15.7 HA ARG 123 - HG3 ARG 403 far 0 98 0 - 6.8-82.8 HA ARG 108 - HG3 ARG 423 far 0 95 0 - 6.9-75.0 HA GLN 107 - HG3 ARG 423 far 0 100 0 - 7.0-74.6 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 7.0-13.5 HA LEU 122 - HG3 ARG 423 far 0 87 0 - 7.6-78.7 HB2 SER 111 - HG3 ARG 103 far 0 81 0 - 8.5-18.7 HA ARG 108 - HG3 ARG 403 far 0 91 0 - 8.5-69.4 HA ARG 123 - HG3 ARG 423 far 0 100 0 - 9.0-82.6 HA ARG 108 - HG3 ARG 123 far 0 95 0 - 9.2-18.0 HA GLN 107 - HG3 ARG 123 far 0 100 0 - 9.6-17.7 HA GLN 107 - HG3 ARG 403 far 0 98 0 - 9.9-70.0 Violated in 2 structures by 0.02 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.47 A): 1 out of 22 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.5-4.0 1231=100, 1232/1.8=76, 2.9/4044=46, 1235/2.5=40...(13) HA LEU 122 - HG2 ARG 103 poor 13 80 40 41 3.6-9.7 4033/1.8=9, 3.0/3999=7, 4.0/4038=7, 4.0/4038=6...(9) HA LEU 122 - HG2 ARG 123 far 2 87 3 - 4.7-6.9 HA LEU 122 - HG2 ARG 403 far 2 80 3 - 4.1-78.9 HA ARG 123 - HG2 ARG 403 far 0 96 0 - 5.1-82.1 HA PRO 75 - HG LEU 386 far 0 67 0 - 5.4-58.9 HA GLN 107 - HG2 ARG 423 far 0 100 0 - 5.6-75.0 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 5.7-10.8 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 5.9-14.1 HA PRO 75 - HG LEU 86 far 0 67 0 - 6.5-13.9 HA ARG 108 - HG2 ARG 103 far 0 89 0 - 6.8-13.7 HB2 SER 111 - HG LEU 86 far 0 71 0 - 6.8-28.2 HB2 SER 111 - HG LEU 386 far 0 71 0 - 7.1-55.4 HA ARG 108 - HG LEU 86 far 0 81 0 - 7.3-25.8 HA ARG 108 - HG2 ARG 123 far 0 95 0 - 7.7-18.9 HA ARG 108 - HG2 ARG 403 far 0 89 0 - 8.1-68.8 HA ARG 123 - HG2 ARG 423 far 0 100 0 - 8.1-82.5 HA ARG 108 - HG2 ARG 423 far 0 95 0 - 8.3-73.4 HA GLN 107 - HG2 ARG 123 far 0 100 0 - 8.5-18.0 HA GLN 107 - HG2 ARG 403 far 0 97 0 - 8.8-70.9 HA LEU 122 - HG2 ARG 423 far 0 87 0 - 8.9-78.6 HB2 SER 111 - HG2 ARG 103 far 0 78 0 - 9.1-18.6 Violated in 8 structures by 0.06 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 7 assignments used, quality = 0.94: HA ASP 120 + HG2 ARG 123 OK 94 100 95 99 1.9-7.3 4032/1.8=76, 4027/2.5=74, 4031/2.5=71, 610/4044=47...(8) HA GLU 125 - HG2 ARG 123 far 2 60 3 - 4.3-10.6 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 6.0-12.2 HA GLU 125 - HG2 ARG 103 far 0 54 0 - 7.2-15.0 HA GLU 125 - HG2 ARG 403 far 0 54 0 - 7.9-82.0 HA ASP 120 - HG2 ARG 423 far 0 100 0 - 8.2-78.3 HA ASP 120 - HG2 ARG 403 far 0 96 0 - 8.5-77.0 Violated in 7 structures by 0.22 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 8 out of 21 assignments used, quality = 1.00: QD1 LEU 122 + HG3 ARG 103 OK 76 97 88 90 1.8-9.8 4007/2.5=41, ~4008=28, 4005/3549=16, 4015/3.0=14...(23) QD2 LEU 122 + HG3 ARG 123 OK 75 99 88 87 1.9-5.6 4039/2.5=25, 3992/4043=24, 3079/5.2=21, 934/1232=20...(15) QD1 LEU 122 + HG3 ARG 123 OK 66 99 78 86 1.8-6.5 5.0/4043=22, 933/1232=16, 4039/2.5=15, ~4039=15...(18) QD2 LEU 122 + HG3 ARG 103 OK 65 96 78 88 1.8-11.0 4008/2.5=51, ~4007=24, 4012/1.8=20, 4011/3.0=12...(19) QD1 ILE 100 + HG3 ARG 123 OK 47 100 65 73 1.9-13.0 2729/2.5=47, 3484/1232=17, 631/1.8=17, 4039/2.5=11...(9) QD1 ILE 100 + HG3 ARG 103 OK 38 97 55 71 1.7-7.6 2732/3549=26, 2728/2.5=15, 3488/3562=13, 631/1.8=12...(14) QQG VAL 104 + HG3 ARG 103 OK 31 98 35 92 2.8-5.6 3578/3.8=34, 5.7=19, 5.6/3562=18, ~729=17...(19) QG2 ILE 100 + HG3 ARG 103 OK 28 67 48 87 2.0-7.6 3.2/3549=30, ~3548=21, 625/1.8=15, ~3455=15...(21) QG2 ILE 100 - HG3 ARG 123 poor 16 71 23 - 2.1-10.4 QD1 LEU 122 - HG3 ARG 423 far 5 99 5 - 3.7-50.8 QQG VAL 104 - HG3 ARG 423 far 2 100 3 - 3.2-30.9 QD2 LEU 122 - HG3 ARG 423 far 2 99 3 - 4.5-51.1 QQG VAL 104 - HG3 ARG 403 far 2 98 3 - 4.2-26.2 QD1 ILE 100 - HG3 ARG 403 far 2 97 3 - 4.3-47.4 QD2 LEU 122 - HG3 ARG 403 far 2 96 3 - 3.8-50.4 QG2 ILE 100 - HG3 ARG 403 far 2 67 3 - 2.0-44.7 QD1 LEU 122 - HG3 ARG 403 far 0 97 0 - 4.9-47.9 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 6.4-10.8 QG2 ILE 100 - HG3 ARG 423 far 0 71 0 - 8.1-48.7 QD1 ILE 100 - HG3 ARG 423 far 0 100 0 - 9.2-51.1 QD2 LEU 86 - HG3 ARG 123 far 0 92 0 - 9.4-24.1 Violated in 0 structures by 0.00 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 18 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 LEU 122 - HG3 ARG 103 poor 13 74 48 37 1.7-11.1 ~4008=8, ~4007=7, 568/3.0=6, ~3999=5...(11) HB ILE 100 - HG3 ARG 103 far 12 93 13 - 3.1-9.2 HB2 LEU 122 - HG3 ARG 123 far 6 78 8 - 3.0-7.7 HB ILE 100 - HG3 ARG 123 far 5 97 5 - 2.8-13.4 HB3 ARG 124 - HG3 ARG 123 far 2 65 3 - 3.3-8.4 HB ILE 100 - HG3 ARG 403 far 0 93 0 - 4.6-74.0 HB2 LEU 122 - HG3 ARG 403 far 0 74 0 - 5.4-78.3 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 5.4-14.6 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 5.8-15.6 HB3 ARG 124 - HG3 ARG 403 far 0 61 0 - 6.0-83.5 HG2 ARG 103 - HG3 ARG 423 far 0 99 0 - 6.4-79.6 HB2 LEU 122 - HG3 ARG 423 far 0 78 0 - 6.9-78.4 HG2 ARG 103 - HG3 ARG 403 far 0 96 0 - 7.0-76.7 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 8.0-15.3 HG2 ARG 123 - HG3 ARG 403 far 0 98 0 - 8.1-80.7 HG2 GLN 91 - HG3 ARG 123 far 0 96 0 - 10.0-21.5 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 8 out of 24 assignments used, quality = 1.00: QD1 LEU 122 + HG2 ARG 103 OK 69 97 85 84 1.8-8.8 4007/2.5=35, ~4008=24, 4005/3548=16, 4015/3.0=12...(19) QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HG2 ARG 123 OK 66 100 80 82 3.0-6.8 5.0/4044=19, 4014/8.1=15, 933/1231=14, ~4039=12...(18) QD2 LEU 122 + HG2 ARG 123 OK 63 100 78 82 1.9-6.8 3992/4044=21, 4039/2.5=18, 934/1231=17, 3079/5.2=15...(15) QD2 LEU 122 + HG2 ARG 103 OK 59 97 75 82 1.9-9.8 4008/2.5=45, ~4007=20, 4011/3.0=10, 4036/1.8=9...(18) QQG VAL 104 + HG2 ARG 103 OK 36 96 43 88 3.3-5.6 3578/3.8=29, 4.8/448=22, 5.7=16, ~729=15...(17) QD1 ILE 100 + HG2 ARG 123 OK 35 97 53 70 1.9-11.9 2729/2.5=40, 631=21, 3484/3.9=14, 4039/2.5=8...(9) QD1 ILE 100 + HG2 ARG 103 OK 28 91 45 69 1.9-7.8 4.2/3548=22, 631=15, 3.0/625=13, 2728/2.5=12...(15) QD1 LEU 122 - HG2 ARG 423 far 3 100 3 - 3.6-49.8 QD2 LEU 122 - HG2 ARG 423 far 2 100 3 - 4.1-51.3 QQG VAL 104 - HG2 ARG 423 far 2 100 3 - 4.3-29.8 QD2 LEU 122 - HG2 ARG 403 far 2 97 3 - 2.8-49.8 QQG VAL 104 - HG2 ARG 403 far 2 96 3 - 4.1-25.8 ?HB3 LEU 73 - HG LEU 386 far 2 89 3 - 1.9-60.7 ?HB3 LEU 73 - HG LEU 86 far 2 89 3 - 4.1-9.0 QG2 VAL 77 - HG LEU 386 far 2 75 3 - 3.3-34.5 QG2 VAL 77 - HG LEU 86 far 2 75 3 - 3.4-13.1 QD2 LEU 86 - HG LEU 386 far 2 67 3 - 3.6-34.8 QD1 LEU 122 - HG2 ARG 403 far 0 97 0 - 4.6-47.3 QD1 ILE 100 - HG2 ARG 403 far 0 91 0 - 5.0-46.7 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 5.5-10.9 QQG VAL 104 - HG LEU 86 far 0 90 0 - 8.9-17.3 QD2 LEU 122 - HG LEU 86 far 0 90 0 - 9.5-22.8 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 9.9-49.8 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 14 assignments used, quality = 0.89: QD2 LEU 122 + QB ARG 123 OK 72 85 88 97 3.4-6.1 3079/4.0=36, 3992/3.4=30, 934/2.5=25, ~3989=19...(27) QD1 LEU 122 + QB ARG 123 OK 42 87 50 97 3.2-6.2 933/2.5=20, ~3992=20, ~3989=19, 6.0=18...(30) QD1 ILE 100 + QB ARG 123 OK 32 99 43 76 3.4-11.3 2729/2.2=52, 3484/2.5=23, 631/2.5=14, 3554/2.5=7...(8) QG2 ILE 100 - QB ARG 123 far 9 95 10 - 2.7-10.4 QQG VAL 104 - QB ARG 423 far 2 92 3 - 3.4-16.7 QD1 LEU 122 - QB ARG 423 far 2 87 3 - 4.6-34.7 QD2 LEU 118 - QB ARG 423 far 2 63 3 - 2.8-31.5 QQG VAL 104 - QB ARG 123 far 0 92 0 - 5.6-9.9 QD2 LEU 122 - QB ARG 423 far 0 85 0 - 5.6-36.0 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 6.3-10.1 QD1 ILE 100 - QB ARG 423 far 0 99 0 - 7.3-34.7 QG1 VAL 88 - QB ARG 123 far 0 83 0 - 7.7-14.8 QG2 ILE 100 - QB ARG 423 far 0 95 0 - 8.0-32.6 QD2 LEU 86 - QB ARG 123 far 0 100 0 - 9.2-22.2 Violated in 14 structures by 0.12 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.78: QE TYR 52 + QD ARG 123 OK 78 99 80 98 3.3-10.4 238/4025=86, 3485/2729=78, 231/4028=13, 2179/4028=13...(6) QE TYR 52 - QD ARG 423 far 5 99 5 - 3.6-38.3 Violated in 11 structures by 1.42 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 5 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 1.9-4.4 4044/2.5=81, 4043/2.5=80, 5.1=78, 2.9/1235=61...(19) H LEU 118 - QD ARG 423 far 2 99 3 - 5.4-56.0 H LEU 118 - QD ARG 123 far 0 99 0 - 7.4-9.7 H GLU 114 - QD ARG 423 far 0 100 0 - 8.3-51.0 H ARG 123 - QD ARG 423 far 0 76 0 - 8.8-58.6 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 4 assignments used, quality = 0.95: H ASP 120 + QD ARG 123 OK 95 100 95 100 3.6-9.4 2.9/4027=94, 806/4025=85, ~4031=60, ~4035=55...(11) H ALA 55 - QD ARG 123 far 17 97 18 - 5.0-16.8 H ALA 55 - QD ARG 423 far 2 97 3 - 6.7-58.2 H ASP 120 - QD ARG 423 far 0 100 0 - 8.3-57.5 Violated in 3 structures by 0.26 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 1 out of 8 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 1.7-4.0 4044/1.8=78, 2.9/1232=73, 4.9=54, 4041/2.5=51...(18) H ARG 123 - HG3 ARG 103 poor 20 88 23 - 4.5-14.6 H LEU 118 - HG3 ARG 103 far 13 89 15 - 5.1-12.4 H LEU 118 - HG3 ARG 423 far 0 93 0 - 6.5-76.2 H ARG 123 - HG3 ARG 403 far 0 88 0 - 6.8-80.5 H GLU 114 - HG3 ARG 103 far 0 94 0 - 8.1-17.0 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.2-11.9 H ARG 123 - HG3 ARG 423 far 0 92 0 - 9.4-80.0 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 1.8-3.7 4043/1.8=73, 2.9/1231=70, 1301=54, 4041/2.5=49...(18) H ARG 123 - HG2 ARG 103 poor 19 86 23 - 5.1-12.9 H LEU 118 - HG2 ARG 103 far 13 87 15 - 5.1-10.9 H ARG 123 - HG2 ARG 403 far 2 86 3 - 5.3-79.8 H LEU 118 - HG2 ARG 423 far 0 93 0 - 7.6-75.3 H LEU 118 - HG2 ARG 123 far 0 93 0 - 7.9-11.3 H ARG 123 - HG2 ARG 423 far 0 92 0 - 8.7-80.0 H GLU 114 - HG2 ARG 103 far 0 92 0 - 9.0-16.3 Violated in 0 structures by 0.00 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-2.9 2.9=100 H GLY 94 - HA ARG 123 far 0 65 0 - 7.3-19.7 H ARG 123 - HA ARG 423 far 0 100 0 - 7.6-82.5 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 3 assignments used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.3-3.5 3.6=100 H ARG 108 - HA ARG 423 far 0 100 0 - 7.1-77.2 H ARG 124 - HA ARG 423 far 0 97 0 - 8.8-83.6 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 7 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.2-3.0 3.4=100 H LEU 118 - QB ARG 423 far 2 76 3 - 4.7-57.8 H LEU 118 - QB ARG 123 far 0 76 0 - 8.2-10.4 H GLU 114 - QB ARG 423 far 0 85 0 - 8.2-52.5 H ARG 123 - QB ARG 423 far 0 99 0 - 9.0-61.1 H ALA 61 - QB ARG 123 far 0 81 0 - 9.0-15.0 H ALA 61 - QB ARG 423 far 0 81 0 - 9.5-51.4 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-2.9 3.2=100 QD ARG 103 - HB3 ARG 424 far 2 89 3 - 4.1-62.2 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 6.3-13.0 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 4 assignments used, quality = 0.93: HB2 ARG 124 + QD ARG 124 OK 93 99 100 93 2.0-2.8 3.2=69, 1.8/4052=62, 3.0/1247=24, ~573=16 HB3 ARG 103 - QD ARG 424 far 0 71 0 - 5.4-59.6 HG LEU 96 - QD ARG 124 far 0 89 0 - 7.7-17.3 HB3 ARG 103 - QD ARG 124 far 0 71 0 - 8.6-13.7 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 5 assignments used, quality = 0.97: HB3 ARG 124 + QD ARG 124 OK 97 100 100 97 2.0-2.9 3.2=77, 1.8/4051=70, 3.0/1247=26, ~573=17...(7) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 5.2-8.7 HG LEU 86 - QD ARG 124 far 0 99 0 - 9.3-30.4 HB ILE 100 - QD ARG 124 far 0 92 0 - 9.3-16.3 HG2 ARG 123 - QD ARG 424 far 0 78 0 - 10.0-60.6 Violated in 0 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 3 assignments used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 ARG 108 - QD ARG 424 far 0 63 0 - 7.5-54.8 QB GLN 91 - QD ARG 124 far 0 100 0 - 9.2-22.5 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 2 78 3 - 4.2-7.7 HB ILE 100 - QG ARG 124 far 0 92 0 - 7.2-15.6 HG2 ARG 123 - QG ARG 424 far 0 78 0 - 8.2-60.6 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 424 far 2 71 3 - 4.4-59.5 HG LEU 96 - QG ARG 124 far 0 89 0 - 6.9-17.3 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.3-2.9 2.9=100 H GLY 121 - HA ARG 124 far 0 73 0 - 5.6-9.9 H VAL 104 - HA ARG 424 far 0 73 0 - 6.8-80.6 H ARG 108 - HA ARG 424 far 0 65 0 - 7.6-78.1 H GLY 121 - HA ARG 424 far 0 73 0 - 10.0-80.5 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 2.4-4.0 4.0=100 H ARG 108 - HB3 ARG 103 far 1 32 3 - 5.4-11.3 H ARG 124 - HB3 ARG 403 far 0 45 0 - 6.4-79.9 H ARG 124 - HB3 ARG 103 far 0 45 0 - 7.5-15.2 H ARG 108 - HB2 ARG 424 far 0 83 0 - 9.6-77.1 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 3 assignments used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.9 4.0=100 H ARG 108 - HB3 ARG 424 far 0 83 0 - 8.8-76.9 H ARG 124 - HB3 ARG 424 far 0 100 0 - 9.7-83.8 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.69: QD2 LEU 96 + HB2 GLN 101 OK 69 72 95 100 2.8-6.2 2.1/4062=92, 4064/1.8=81, ~3513=71, 1752/3.0=70...(39) QD2 LEU 96 - HB2 GLN 401 far 5 72 8 - 3.8-46.0 QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 9.1-15.4 Violated in 12 structures by 0.30 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 3 assignments used, quality = 0.79: QD1 LEU 96 + HB2 GLN 101 OK 79 83 95 100 1.4-6.4 3331/3.0=80, 3513/1.8=77, 4092/2.9=66, 3324/2.9=59...(38) QD1 LEU 96 - HB2 GLN 401 far 6 83 8 - 2.2-44.9 QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 7.1-15.2 Violated in 4 structures by 0.12 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 17 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 2.2-2.9 2.9=58, ~437=24, 4089/3.0=20, 4105/4.1=13...(17) HG3 GLN 101 - HB3 GLN 401 far 2 64 3 - 2.4-77.6 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 4.0-8.3 QG PRO 126 - HB3 GLN 101 far 0 72 0 - 4.8-21.0 HB2 GLN 101 - HB3 GLN 401 far 0 68 0 - 5.0-77.6 QB GLN 105 - HB3 GLN 401 far 0 36 0 - 5.1-54.4 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.1-6.2 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 5.2-18.8 QB GLU 99 - HB3 GLN 401 far 0 53 0 - 5.7-59.1 HB3 PRO 58 - HB3 GLN 401 far 0 68 0 - 5.8-73.8 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.1-8.1 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 8.4-12.9 HB2 GLU 125 - HB3 GLN 101 far 0 70 0 - 8.7-20.3 HB3 PRO 58 - HB3 GLU 125 far 0 98 0 - 8.9-20.2 QB GLN 105 - HB3 GLU 425 far 0 60 0 - 9.4-58.9 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 3 assignments used, quality = 0.58: QD2 LEU 96 + HB3 GLN 101 OK 58 61 95 100 3.5-6.3 2.1/4065=91, 4060/1.8=83, ~3506=73, ~4062=73...(35) QD2 LEU 96 - HB3 GLN 401 far 5 61 8 - 4.5-46.5 QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 8.8-14.9 Violated in 16 structures by 0.31 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.64: QD1 LEU 96 + HB3 GLN 101 OK 64 65 98 100 2.4-6.0 4062/1.8=80, 3331/3.0=79, 4092/2.9=71, 3503/2.9=61...(34) QD1 LEU 96 - HB3 GLN 401 far 7 65 10 - 2.8-45.4 QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 6.7-14.6 Violated in 1 structures by 0.07 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 5 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 401 far 0 61 0 - 7.5-76.1 HA GLU 125 - HB3 GLN 101 far 0 71 0 - 8.4-20.1 HA PRO 58 - HB3 GLN 101 far 0 61 0 - 9.2-14.2 HA PRO 58 - HB3 GLU 125 far 0 92 0 - 9.9-20.7 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 far 3 69 5 - 2.5-10.5 HB3 GLU 81 - HG3 GLU 76 far 0 83 0 - 4.6-16.0 HB3 GLU 113 - HG3 GLU 76 far 0 64 0 - 5.3-37.9 HG LEU 122 - QG GLU 125 far 0 100 0 - 5.7-10.3 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 5.7-17.4 HB VAL 104 - QG GLU 125 far 0 63 0 - 6.1-17.0 HG LEU 118 - QG GLU 125 far 0 100 0 - 6.8-14.6 HB2 LEU 93 - QG GLU 125 far 0 99 0 - 7.0-20.7 HG LEU 122 - QG GLU 425 far 0 100 0 - 9.2-61.7 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 9.5-18.7 HG LEU 118 - QG GLU 425 far 0 100 0 - 9.7-56.8 HB3 PRO 112 - HG3 GLU 76 far 0 43 0 - 9.9-41.4 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 8 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 13 100 30 45 2.9-5.8 5.5=10, ~4082=10, ~4083=10, 1453/3.4=6...(9) QB PRO 75 - HG3 GLU 76 far 1 56 3 - 3.9-7.1 QB GLU 99 - QG GLU 125 far 0 83 0 - 5.7-18.4 QB GLN 105 - QG GLU 125 far 0 60 0 - 8.4-17.0 HB3 PRO 58 - QG GLU 125 far 0 98 0 - 8.7-18.0 QB GLN 105 - QG GLU 425 far 0 60 0 - 8.7-42.6 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 9.6-18.2 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 10 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 1 50 3 - 3.4-8.8 HB2 PRO 126 - HB3 GLN 101 far 0 71 0 - 4.5-23.7 QB GLN 107 - HB3 GLU 425 far 0 99 0 - 5.7-57.4 HG2 PRO 97 - HB3 GLN 401 far 0 50 0 - 5.9-77.9 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 6.1-19.9 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.7-7.8 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 8.0-11.5 HB VAL 88 - HB3 GLN 101 far 0 58 0 - 9.5-18.1 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 9.5-18.7 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 far 3 59 5 - 2.5-8.6 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.5 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 5.4-21.0 QB GLN 107 - HB2 GLU 425 far 0 99 0 - 5.5-56.6 HB2 PRO 126 - HB2 GLN 101 far 0 83 0 - 5.5-23.0 HG2 PRO 97 - HB2 GLN 401 far 0 59 0 - 6.3-77.3 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 7.4-11.9 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 9.6-18.2 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 2 assignments used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-3.5 3.8=100 H GLU 125 - HB3 GLN 101 far 0 72 0 - 7.2-18.8 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.4-4.1 3.8=100 H GLU 125 - HB2 GLN 101 far 0 77 0 - 8.8-18.2 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 6 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.5-3.7 4.1=89, 4074/1.8=73, 4.5/1214=34, ~434=27...(24) H GLY 127 - HB3 GLU 125 poor 8 89 25 35 3.7-7.9 7.3/1334=15, 7.4=15, 4074/1.8=10 H GLN 101 - HB3 GLN 401 far 1 46 3 - 4.8-77.2 H GLY 127 - HB3 GLN 101 far 0 58 0 - 6.7-24.6 H GLN 59 - HB3 GLU 125 far 0 89 0 - 8.6-23.0 H GLN 59 - HB3 GLN 401 far 0 58 0 - 9.2-75.6 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 7 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.1-3.5 4.1=70, 1135/1.8=62, 467/4.6=25, 4.9/437=24...(22) H GLY 127 - HB2 GLU 125 poor 7 89 28 30 2.3-7.9 3.6/1059=13, 7.4=11, 4073/1.8=9 H GLN 101 - HB2 GLN 401 far 0 55 0 - 6.0-76.6 H GLY 127 - HB2 GLN 101 far 0 69 0 - 7.5-24.1 H GLN 59 - HB2 GLU 125 far 0 89 0 - 7.5-24.6 H GLN 59 - HB2 GLN 401 far 0 69 0 - 8.8-74.3 H GLU 53 - HB2 GLN 101 far 0 53 0 - 9.4-15.3 Violated in 1 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 5 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 - 5.0-37.9 HA PRO 126 - HB2 PRO 109 far 0 95 0 - 9.3-24.6 HA PRO 109 - HB3 PRO 126 far 0 89 0 - 9.4-27.5 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 20 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-4.0 3.0=100 HA VAL 104 + HB2 PRO 109 OK 40 84 60 79 3.7-8.9 3938/3689=27, ~3699=23, 451=20, ~3595=13...(12) QA GLY 128 - HB3 PRO 126 poor 18 73 38 65 3.4-6.7 ~3152=30, 2.5/3704=20, 1066/2.2=13, 7.1=12...(6) HA3 GLY 110 - HB2 PRO 109 far 7 97 8 - 4.5-6.0 HA2 GLY 94 - HB3 PRO 126 far 3 68 5 - 3.7-29.6 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 5.9-10.5 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 6.4-9.1 HA VAL 104 - HB2 PRO 409 far 0 84 0 - 6.9-68.2 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 7.3-26.1 HD2 PRO 97 - HB2 PRO 109 far 0 97 0 - 7.4-16.9 HA VAL 104 - HB3 PRO 426 far 0 89 0 - 7.9-76.4 HA2 GLY 94 - HB2 PRO 409 far 0 64 0 - 8.4-63.1 HA LYS 80 - HB2 PRO 109 far 0 69 0 - 8.6-31.0 HD3 PRO 98 - HB3 PRO 126 far 0 81 0 - 8.8-22.9 HA2 GLY 94 - HB2 PRO 109 far 0 64 0 - 9.0-16.8 HA GLU 81 - HB2 PRO 409 far 0 80 0 - 9.2-54.9 HA ARG 48 - HB3 PRO 126 far 0 83 0 - 9.4-36.2 HA VAL 104 - HB3 PRO 126 far 0 89 0 - 9.6-21.9 HA GLU 81 - HB2 PRO 109 far 0 80 0 - 9.6-27.8 HD2 PRO 97 - HB3 PRO 126 far 0 100 0 - 9.8-24.9 Violated in 13 structures by 0.20 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 9 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 - 4.4-14.3 HA3 GLY 94 - HB3 PRO 126 far 2 63 3 - 3.9-30.6 HA LEU 93 - HB3 PRO 126 far 0 76 0 - 7.3-25.4 HA LEU 93 - HB2 PRO 409 far 0 71 0 - 8.3-65.4 HA3 GLY 94 - HB2 PRO 409 far 0 59 0 - 9.1-61.7 HA3 GLY 94 - HB2 PRO 109 far 0 59 0 - 9.2-16.9 HA VAL 88 - HB2 PRO 409 far 0 90 0 - 9.2-57.8 HA VAL 88 - HB2 PRO 109 far 0 90 0 - 9.3-21.4 Violated in 7 structures by 0.02 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 1 out of 8 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 poor 18 38 55 83 5.1-6.4 ~1558=37, ~1562=33, 3.0/1560=24, ~1566=22...(7) HA2 GLY 57 - HD3 PRO 398 far 0 85 0 - 7.3-79.9 HA PHE 47 - HD2 PRO 340 far 0 72 0 - 7.5-62.6 HA VAL 77 - HD2 PRO 40 far 0 68 0 - 8.4-21.4 HA PHE 47 - HD2 PRO 40 far 0 72 0 - 8.9-15.8 HA GLU 41 - HD2 PRO 340 far 0 38 0 - 9.2-63.7 HA2 GLY 57 - HD3 PRO 98 far 0 85 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.89: HA GLU 125 + HD3 PRO 126 OK 89 100 100 89 2.0-2.9 4083/1.8=65, 3.8=48, ~606=16, 1451/3.0=14...(7) HA ASP 120 - HD3 PRO 126 far 0 60 0 - 7.5-13.9 Violated in 0 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.91: HA GLU 125 + HD2 PRO 126 OK 91 100 100 91 1.9-2.9 4082/1.8=69, 3.8=51, 3.0/606=19, 1451/3.0=14...(7) HA PRO 58 - HD3 PRO 398 far 0 78 0 - 5.1-79.0 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 7.2-13.7 HA ASP 120 - HD3 PRO 398 far 0 52 0 - 8.9-77.7 HA ASP 120 - HD3 PRO 98 far 0 52 0 - 9.3-13.5 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 3 assignments used, quality = 0.00: H GLN 105 + HB2 PRO 109 far 0 96 0 - 7.0-11.3 H GLN 105 + HB3 PRO 426 far 0 99 0 - 7.0-77.4 H GLN 105 + HB2 PRO 409 far 0 96 0 - 7.2-68.9 Violated in 20 structures by 4.35 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 9 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 far 9 73 13 - 3.6-8.1 QG GLN 105 - HG3 GLN 101 far 9 71 13 - 2.4-9.8 HG2 GLN 101 - HG3 GLN 401 far 5 100 5 - 2.4-77.7 QG GLN 105 - HG3 GLN 401 far 2 71 3 - 4.2-56.4 HB2 PRO 58 - HG3 GLN 401 far 0 87 0 - 4.9-72.5 HB2 PRO 98 - HG3 GLN 401 far 0 73 0 - 6.8-82.3 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 7.8-13.6 HG2 GLU 114 - HG3 GLN 101 far 0 92 0 - 9.7-18.8 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 2 assignments used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.2-3.8 3.9=87, 434/1.8=78, 2.9/4105=52, ~437=41...(36) HA GLN 101 - HG3 GLN 401 far 5 100 5 - 4.3-76.4 Violated in 5 structures by 0.01 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 2 out of 6 assignments used, quality = 0.87: HB2 LEU 96 + HG3 GLN 101 OK 83 87 95 100 2.1-6.8 3337/1.8=63, 3.2/4092=61, 1206/3.4=54, 1198/3.4=48...(40) HG12 ILE 100 + HG3 GLN 101 OK 27 92 30 99 3.0-8.6 3493/4105=44, 3468/4092=33, 4096/1.8=26, 3482/6.7=24...(25) HB2 LEU 96 - HG3 GLN 401 far 7 87 8 - 4.0-76.0 HG12 ILE 100 - HG3 GLN 401 far 5 92 5 - 3.8-76.4 HB3 LEU 122 - HG3 GLN 401 far 0 99 0 - 6.3-75.3 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 6.5-13.1 Violated in 11 structures by 0.22 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.68: QB ALA 102 + HG3 GLN 101 OK 68 76 90 100 3.0-6.1 2.9/4104=61, 4.8/4089=51, 5.9=43, 1793/4105=38...(22) QB ALA 102 - HG3 GLN 401 far 4 76 5 - 4.1-47.6 HB3 LEU 118 - HG3 GLN 101 far 2 100 3 - 5.3-13.2 HB3 LEU 118 - HG3 GLN 401 far 2 100 3 - 5.3-70.2 Violated in 19 structures by 0.94 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 96 + HG3 GLN 101 OK 91 93 98 100 2.7-5.0 3503/1.8=68, 3331/4089=61, 4065/2.9=59, 4062/2.9=59...(44) QD1 LEU 96 - HG3 GLN 401 far 12 93 13 - 1.5-45.9 Violated in 5 structures by 0.04 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 4 out of 16 assignments used, quality = 0.96: QG2 ILE 100 + HG3 GLN 101 OK 69 99 70 99 3.1-7.1 1609/4092=48, 1677/4105=47, 5.9/4089=30, 3599/1.8=26...(29) QQG VAL 104 + HG3 GLN 101 OK 59 83 73 98 1.6-6.6 3596/1.8=64, 3591/4092=39, 3512/2.9=34, 3501/4089=29...(19) HB3 LEU 96 + HG3 GLN 101 OK 58 63 93 100 1.6-6.9 3.2/4092=52, 1.8/4090=51, ~3337=46, 3599/1.8=44...(41) QD1 ILE 100 + HG3 GLN 101 OK 28 96 30 98 1.9-7.6 3489/4105=36, 6.1/4089=28, 2732/6.7=21, 7.4=17...(30) QQG VAL 104 - HG3 GLN 401 far 6 83 8 - 3.2-29.0 QG2 ILE 100 - HG3 GLN 401 far 5 99 5 - 3.1-46.0 QD1 ILE 100 - HG3 GLN 401 far 5 96 5 - 1.4-47.5 HB3 LEU 96 - HG3 GLN 401 far 5 63 8 - 4.7-77.7 QD1 LEU 122 - HG3 GLN 101 far 4 76 5 - 2.7-9.4 QD2 LEU 118 - HG3 GLN 401 far 2 76 3 - 3.9-40.4 QD2 LEU 122 - HG3 GLN 101 far 2 73 3 - 3.8-10.2 QD1 LEU 122 - HG3 GLN 401 far 0 76 0 - 6.0-45.6 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 7.0-11.8 QD2 LEU 122 - HG3 GLN 401 far 0 73 0 - 7.5-47.8 QG1 VAL 88 - HG3 GLN 401 far 0 92 0 - 9.0-41.2 QG1 VAL 88 - HG3 GLN 101 far 0 92 0 - 9.5-13.5 Violated in 2 structures by 0.03 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 2 out of 9 assignments used, quality = 0.98: HA PRO 98 + HG3 GLN 101 OK 97 100 98 100 1.9-5.5 4095/1.8=60, 3438/4105=55, 476/3.4=53, 478/3.4=51...(16) HA ALA 102 + HG3 GLN 101 OK 25 71 35 100 3.0-6.6 2.1/4091=71, 2.9/4104=59, 5.4/4089=42, ~3533=35...(18) HA GLU 99 - HG3 GLN 101 far 12 99 13 - 4.2-8.2 HA PRO 98 - HG3 GLN 401 far 2 100 3 - 4.5-81.4 HA GLU 99 - HG3 GLN 401 far 2 99 3 - 5.2-78.5 HA ALA 102 - HG3 GLN 401 far 2 71 3 - 3.1-76.7 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 6.3-9.3 HA ARG 103 - HG3 GLN 401 far 0 71 0 - 7.3-72.6 HA PHE 50 - HG3 GLN 401 far 0 90 0 - 9.5-70.2 Violated in 0 structures by 0.00 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 2 out of 18 assignments used, quality = 0.89: HA PRO 98 + HG2 GLN 101 OK 82 100 83 99 1.9-5.6 4094/1.8=45, 3438/4109=43, 476/1194=39, 478/3.4=37...(17) HA ALA 102 + QG GLN 105 OK 42 43 100 99 1.9-4.3 2.1/4097=65, 1587/2.1=54, 513/1215=42, 1588=40...(12) HA ALA 102 - HG2 GLN 101 far 11 71 15 - 3.9-6.6 HA ARG 103 - QG GLN 105 far 6 43 15 - 2.4-6.7 HA GLU 99 - HG2 GLN 101 far 5 99 5 - 3.4-8.5 HA PRO 98 - QG GLN 405 far 3 70 5 - 2.7-59.2 HA ALA 102 - HG2 GLN 401 far 2 71 3 - 4.7-77.3 HA PRO 98 - QG GLN 105 far 2 70 3 - 5.2-10.4 HA ARG 103 - QG GLN 405 far 1 43 3 - 5.0-53.4 HA PRO 98 - HG2 GLN 401 far 0 100 0 - 5.5-80.8 HA GLU 99 - HG2 GLN 401 far 0 99 0 - 6.2-79.2 HA GLU 99 - QG GLN 405 far 0 69 0 - 6.4-58.6 HA GLU 99 - QG GLN 105 far 0 69 0 - 6.8-9.5 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 7.2-9.3 HA ALA 102 - QG GLN 405 far 0 43 0 - 7.3-56.1 HA ARG 103 - HG2 GLN 401 far 0 71 0 - 8.0-73.2 HD2 PRO 112 - QG GLN 105 far 0 45 0 - 8.3-16.1 HA PHE 50 - QG GLN 405 far 0 58 0 - 10.0-49.5 Violated in 3 structures by 0.03 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 2 out of 13 assignments used, quality = 0.76: HB2 LEU 96 + HG2 GLN 101 OK 67 71 95 100 2.0-5.7 4090/1.8=43, 3.2/3503=41, 1206/3.4=40, 1.8/3333=40...(37) HG12 ILE 100 + HG2 GLN 101 OK 28 99 30 95 3.3-8.5 3493/4109=37, 3468/3324=27, 3469/3505=20, 3482/6.7=18...(23) HB2 LEU 96 - HG2 GLN 401 far 5 71 8 - 3.5-75.3 HG12 ILE 100 - HG2 GLN 401 far 5 99 5 - 4.0-76.3 HB2 LEU 96 - QG GLN 405 far 1 43 3 - 5.3-54.4 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 5.4-11.6 HB3 LEU 122 - QG GLN 405 far 0 71 0 - 5.9-56.9 HG12 ILE 100 - QG GLN 405 far 0 68 0 - 6.6-58.0 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 6.9-11.6 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 7.2-12.1 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 7.6-12.6 HB3 LEU 122 - HG2 GLN 401 far 0 100 0 - 7.8-75.2 QG ARG 74 - QG GLN 105 far 0 57 0 - 8.6-29.1 Violated in 3 structures by 0.03 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 1 out of 9 assignments used, quality = 0.44: QB ALA 102 + QG GLN 105 OK 44 46 98 98 3.3-4.7 ~1587=49, 2.1/1588=48, 1796=43, ~496=34...(14) QB ALA 102 - HG2 GLN 101 far 11 76 15 - 3.6-6.2 HB3 LEU 118 - HG2 GLN 101 far 2 100 3 - 5.4-13.3 QB ALA 102 - HG2 GLN 401 far 0 76 0 - 5.5-48.1 QB ALA 102 - QG GLN 405 far 0 46 0 - 5.6-30.5 HB3 LEU 118 - QG GLN 105 far 0 70 0 - 6.0-11.2 HB3 LEU 118 - QG GLN 405 far 0 70 0 - 6.2-51.8 HB3 LYS 80 - QG GLN 105 far 0 35 0 - 6.7-26.6 HB3 LEU 118 - HG2 GLN 401 far 0 100 0 - 6.9-70.8 Violated in 15 structures by 0.30 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 23 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 95 100 100 95 2.2-2.9 2.9=65, 3.0/434=24, 4.1/4109=16, 4.6/1194=15...(23) HB2 GLN 101 - QG GLN 105 poor 14 71 20 - 3.0-8.7 HG3 GLN 101 - QG GLN 105 far 9 70 13 - 2.4-9.8 HG3 GLN 101 - HG2 GLN 401 far 5 100 5 - 2.4-77.7 HB2 GLN 101 - QG GLN 405 far 2 71 3 - 3.5-55.3 HG3 GLN 101 - QG GLN 405 far 0 70 0 - 4.2-56.4 QB GLU 99 - HG2 GLN 401 far 0 97 0 - 4.2-60.2 HB3 PRO 97 - QG GLN 405 far 0 50 0 - 4.3-59.1 HB2 GLN 101 - HG2 GLN 401 far 0 100 0 - 4.3-76.4 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 4.5-8.9 HB3 PRO 58 - HG2 GLN 401 far 0 85 0 - 4.6-72.3 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 5.2-8.3 QG PRO 126 - HG2 GLN 101 far 0 96 0 - 5.5-20.2 QB GLU 99 - QG GLN 405 far 0 66 0 - 5.9-42.7 QG PRO 126 - QG GLN 405 far 0 63 0 - 6.7-42.7 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 7.4-11.8 HB3 PRO 97 - HG2 GLN 401 far 0 81 0 - 7.4-80.5 QB GLU 99 - QG GLN 105 far 0 66 0 - 7.5-10.4 QG PRO 126 - QG GLN 105 far 0 63 0 - 7.7-19.9 HB2 GLU 125 - HG2 GLN 101 far 0 100 0 - 9.2-20.4 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 9.4-13.7 HB2 GLU 125 - QG GLN 405 far 0 70 0 - 9.7-57.6 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 15 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.2-2.9 2.9=100 HB3 PRO 98 - HG3 GLN 101 far 7 68 10 - 2.8-7.6 HB3 GLN 101 - HG3 GLN 401 far 5 96 5 - 2.4-77.6 HB VAL 104 - HG3 GLN 101 far 2 100 3 - 3.5-9.7 HG LEU 122 - HG3 GLN 101 far 2 63 3 - 4.1-12.9 HG LEU 118 - HG3 GLN 401 far 2 63 3 - 4.6-69.9 HB VAL 104 - HG3 GLN 401 far 0 100 0 - 5.4-72.1 HB3 PRO 126 - HG3 GLN 101 far 0 85 0 - 6.4-24.6 HB3 PRO 98 - HG3 GLN 401 far 0 68 0 - 6.4-82.5 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 6.9-12.6 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 6.9-14.4 HB2 PRO 109 - HG3 GLN 401 far 0 63 0 - 7.7-68.7 HG LEU 122 - HG3 GLN 401 far 0 63 0 - 7.7-76.2 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 8.5-16.6 QB ARG 123 - HG3 GLN 401 far 0 97 0 - 9.6-59.9 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.99: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 3.4-4.1 3.4=100 HE22 GLN 105 + HG3 GLN 101 OK 35 97 43 84 1.9-10.3 1229=38, 1229/2.9=37, 497/6.7=22, 1228/1.8=20...(9) HE22 GLN 101 - HG3 GLN 401 far 2 99 3 - 4.8-81.1 HE22 GLN 105 - HG3 GLN 401 far 2 97 3 - 2.2-76.3 Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.25 A): 1 out of 7 assignments used, quality = 0.93: H LEU 96 + HG3 GLN 101 OK 93 97 95 100 4.4-7.3 1183/1.8=88, 1188/4092=66, 462/4089=65, 1184=54...(17) H LEU 96 - HG3 GLN 401 far 7 97 8 - 1.9-74.8 QD PHE 92 - HG3 GLN 401 far 2 99 3 - 4.0-54.9 QD PHE 92 - HG3 GLN 101 far 0 99 0 - 6.8-9.1 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 7.3-13.0 HE22 GLN 59 - HG3 GLN 401 far 0 97 0 - 8.4-72.8 HE22 GLN 107 - HG3 GLN 401 far 0 71 0 - 8.6-69.9 Violated in 10 structures by 0.35 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.96: H ILE 100 + HG3 GLN 101 OK 82 100 83 100 3.5-6.9 4.7/4105=61, 6.4/4089=41, 3532/2.9=41, 3435/4094=41...(17) H ARG 103 + HG3 GLN 101 OK 77 100 78 100 4.5-6.6 3.7/4091=68, 4.6/4104=55, 3532/2.9=43, 6.5/4089=41...(16) H ARG 103 - HG3 GLN 401 far 5 100 5 - 5.4-74.9 H ILE 100 - HG3 GLN 401 far 2 100 3 - 2.7-78.2 Violated in 3 structures by 0.06 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 8 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.1-3.6 3.4=100 HE21 GLN 101 - HG3 GLN 401 far 5 100 5 - 4.2-79.8 H ALA 95 - HG3 GLN 401 far 2 97 3 - 3.6-72.6 H LEU 122 - HG3 GLN 101 far 0 83 0 - 5.7-14.6 H ALA 95 - HG3 GLN 101 far 0 97 0 - 5.7-8.5 H LEU 122 - HG3 GLN 401 far 0 83 0 - 6.4-74.7 HE21 GLN 59 - HG3 GLN 401 far 0 99 0 - 9.7-71.8 H GLY 57 - HG3 GLN 401 far 0 98 0 - 9.8-78.6 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 4 assignments used, quality = 1.00: H ALA 102 + HG3 GLN 101 OK 100 100 100 100 1.9-4.8 5.1=77, 3.6/4089=72, 3530/2.9=72, 2.9/4091=69...(20) H ALA 102 - HG3 GLN 401 far 7 100 8 - 3.6-77.6 H GLY 106 - HG3 GLN 101 far 2 96 3 - 6.2-11.5 H GLY 106 - HG3 GLN 401 far 0 96 0 - 7.7-71.3 Violated in 2 structures by 0.01 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 1 out of 6 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.9-4.6 4109/1.8=82, 1135/2.9=79, 2.9/4089=66, 4.9=57...(31) H GLN 101 - HG3 GLN 401 far 5 100 5 - 5.1-77.9 H ALA 116 - HG3 GLN 101 far 0 100 0 - 6.6-13.7 H GLY 127 - HG3 GLN 101 far 0 96 0 - 6.9-24.7 H GLN 59 - HG3 GLN 401 far 0 96 0 - 7.8-74.4 H ALA 116 - HG3 GLN 401 far 0 100 0 - 8.5-70.5 Violated in 5 structures by 0.13 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 3 out of 8 assignments used, quality = 1.00: HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 2.3-3.9 3.4=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.4 2.3=100 HE22 GLN 105 + HG2 GLN 101 OK 27 97 35 81 3.1-10.1 1229/2.9=27, 1229/1.8=22, 1228=21, 1231/3269=18...(10) HE22 GLN 101 - QG GLN 105 far 3 68 5 - 4.1-11.7 HE22 GLN 101 - HG2 GLN 401 far 2 99 3 - 3.1-81.3 HE22 GLN 105 - HG2 GLN 401 far 2 97 3 - 2.6-76.1 HE22 GLN 105 - QG GLN 405 far 0 65 0 - 7.3-55.0 HE22 GLN 101 - QG GLN 405 far 0 68 0 - 7.4-59.7 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 14 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-3.2 3.4=100 HE21 GLN 101 - HG2 GLN 401 far 5 100 5 - 2.9-80.1 HE21 GLN 101 - QG GLN 105 far 3 70 5 - 3.3-11.6 H ALA 95 - HG2 GLN 101 far 2 97 3 - 4.5-8.0 H ALA 95 - HG2 GLN 401 far 2 97 3 - 4.8-71.9 H ALA 95 - QG GLN 405 far 2 65 3 - 4.6-51.4 H LEU 122 - QG GLN 105 far 0 52 0 - 6.0-13.4 HE21 GLN 101 - QG GLN 405 far 0 70 0 - 6.4-58.7 H LEU 122 - HG2 GLN 101 far 0 83 0 - 7.2-13.9 H ALA 95 - QG GLN 105 far 0 65 0 - 7.3-15.0 H LEU 122 - QG GLN 405 far 0 52 0 - 7.8-56.5 H LEU 122 - HG2 GLN 401 far 0 83 0 - 8.0-74.7 H GLY 57 - HG2 GLN 101 far 0 98 0 - 9.9-14.7 H GLY 57 - HG2 GLN 401 far 0 98 0 - 9.9-78.5 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 8 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 2.6-4.9 4104/1.8=70, 3.6/434=66, 3530/2.9=65, 5.1=63...(19) H GLY 106 + QG GLN 105 OK 63 63 100 100 2.0-4.7 4.3=100 H ALA 102 + QG GLN 105 OK 52 70 75 99 3.5-6.6 2.9/4097=71, 2.9/1588=49, ~1587=47, ~496=35...(12) H ALA 102 - HG2 GLN 401 far 5 100 5 - 5.2-78.3 H ALA 102 - QG GLN 405 far 2 70 3 - 5.2-57.1 H GLY 106 - HG2 GLN 101 far 0 96 0 - 6.6-11.3 H GLY 106 - HG2 GLN 401 far 0 96 0 - 8.5-72.0 H GLY 106 - QG GLN 405 far 0 63 0 - 8.5-51.4 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 13 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.7-4.5 1135/2.9=72, 4105/1.8=68, 2.9/434=60, 4.1/437=53...(31) H GLN 101 - QG GLN 105 far 9 70 13 - 4.7-9.0 H GLN 101 - HG2 GLN 401 far 2 100 3 - 4.6-78.4 H GLN 101 - QG GLN 405 far 2 70 3 - 4.6-57.4 H LEU 89 - QG GLN 105 far 0 69 0 - 6.8-17.6 H GLY 127 - HG2 GLN 101 far 0 96 0 - 7.6-25.2 H ALA 116 - HG2 GLN 101 far 0 100 0 - 7.7-13.3 H GLY 127 - QG GLN 405 far 0 63 0 - 8.1-56.6 H GLN 59 - HG2 GLN 401 far 0 96 0 - 8.4-73.4 H ALA 116 - HG2 GLN 401 far 0 100 0 - 8.7-71.0 H LEU 89 - QG GLN 405 far 0 69 0 - 9.1-47.4 H ALA 116 - QG GLN 105 far 0 70 0 - 9.6-13.9 H LEU 89 - HG2 GLN 101 far 0 99 0 - 9.9-15.5 Violated in 5 structures by 0.13 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 QE TYR 52 - QD TYR 352 far 0 93 0 - 4.4-38.8 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 2 out of 15 assignments used, quality = 1.00: HD2 PRO 97 + QD TYR 52 OK 97 100 98 100 1.9-3.4 1.8/241=55, 2.3/243=46, 1751/252=34, 2.3/245=31...(24) HA GLU 54 + QD TYR 52 OK 87 97 93 97 3.4-5.0 2183/2.2=48, 2184=32, 3.3/2191=27, 3.0/61=21...(24) HD2 PRO 97 - QD TYR 352 far 2 100 3 - 4.5-59.0 HA GLU 54 - QD TYR 352 far 2 97 3 - 4.3-57.2 HD3 PRO 98 - QD TYR 352 far 2 92 3 - 3.1-61.8 HD3 PRO 58 - QD TYR 52 far 0 100 0 - 4.8-7.2 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 6.0-8.4 HD3 PRO 58 - QD TYR 352 far 0 100 0 - 7.3-52.9 HA GLU 113 - QD TYR 52 far 0 78 0 - 8.0-16.3 HD3 PRO 112 - QD TYR 52 far 0 93 0 - 8.1-18.5 HA ARG 48 - QD TYR 52 far 0 93 0 - 8.7-11.8 HA3 GLY 110 - QD TYR 52 far 0 100 0 - 8.8-20.2 HA VAL 104 - QD TYR 52 far 0 76 0 - 9.2-15.5 HA ARG 66 - QD TYR 52 far 0 83 0 - 9.5-12.7 QA GLY 128 - QD TYR 52 far 0 87 0 - 9.8-22.4 Violated in 3 structures by 0.04 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A): 1 out of 6 assignments used, quality = 0.93: HA TYR 52 + QD TYR 52 OK 93 100 100 93 1.7-3.2 3.7=47, 3.0/62=35, 48/2.2=24, 2073/150=24...(12) HD2 PRO 58 - QD TYR 52 far 2 98 3 - 3.8-6.5 HD2 PRO 58 - QD TYR 352 far 0 98 0 - 6.0-52.8 HA ALA 63 - QD TYR 52 far 0 100 0 - 8.4-11.0 HA GLN 64 - QD TYR 52 far 0 83 0 - 8.7-10.8 HA TYR 52 - QD TYR 352 far 0 100 0 - 8.7-56.2 Violated in 11 structures by 0.12 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.95: HA PRO 58 + QD TYR 52 OK 95 96 100 99 2.4-4.0 46/2.2=80, 1605/244=65, ~230=40, 3.6/2161=35...(13) HA PRO 58 - QD TYR 352 far 0 96 0 - 8.3-53.9 Violated in 4 structures by 0.02 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.30: HB THR 56 + QD TYR 52 OK 30 73 43 97 4.1-6.9 47/2.2=65, 2.1/248=50, 4.0/63=35, ~236=35...(11) HA ALA 117 - QD TYR 52 far 2 71 3 - 4.6-12.2 HA THR 56 - QD TYR 52 far 0 95 0 - 5.6-7.6 HA ALA 55 - QD TYR 352 far 0 95 0 - 6.0-58.4 HA ALA 55 - QD TYR 52 far 0 95 0 - 6.8-8.4 HA2 GLY 110 - QD TYR 52 far 0 93 0 - 7.3-19.2 HA THR 56 - QD TYR 352 far 0 95 0 - 9.1-58.7 HB THR 56 - QD TYR 352 far 0 73 0 - 9.4-58.7 HA ALA 117 - QD TYR 352 far 0 71 0 - 9.6-47.7 Violated in 20 structures by 1.63 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 58 + QE TYR 52 OK 98 99 100 99 1.4-2.9 2.3/230=52, 42/2.2=51, 1605/233=50, 2.3/232=33...(16) HA PRO 58 - QE TYR 352 far 0 99 0 - 9.7-55.2 Violated in 0 structures by 0.00 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 1 out of 8 assignments used, quality = 0.30: HB THR 56 + QE TYR 52 OK 30 73 43 97 4.5-6.8 44/2.2=69, 2.1/236=59, ~248=33, 4.3/400=27...(11) HA THR 56 - QE TYR 52 poor 19 95 20 - 4.9-7.3 HA ALA 117 - QE TYR 52 far 4 71 5 - 2.8-11.9 HA ALA 55 - QE TYR 52 far 0 95 0 - 5.2-8.1 HA2 GLY 110 - QE TYR 52 far 0 93 0 - 7.3-17.5 HA ALA 117 - QE TYR 352 far 0 71 0 - 7.7-49.0 HA ALA 55 - QE TYR 352 far 0 95 0 - 7.9-59.7 HB THR 56 - QE TYR 352 far 0 73 0 - 9.8-56.9 Violated in 20 structures by 1.80 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 2 out of 9 assignments used, quality = 1.00: HA TYR 52 + QE TYR 52 OK 99 100 100 99 4.0-4.8 41/2.2=77, 2.5/229=59, 2068=39, ~62=26...(13) HD2 PRO 58 + QE TYR 52 OK 88 92 98 98 2.3-4.4 3.0/230=48, 3.6/46=47, 2145/238=31, 3.0/232=30...(13) HA TYR 52 - QE TYR 352 far 0 100 0 - 6.6-54.3 HD2 PRO 58 - QE TYR 352 far 0 92 0 - 8.0-54.1 HA ALA 63 - QE TYR 52 far 0 100 0 - 8.3-11.0 HA GLU 114 - QE TYR 52 far 0 85 0 - 9.0-16.8 HA ALA 102 - QE TYR 52 far 0 68 0 - 9.2-13.7 HA GLN 64 - QE TYR 52 far 0 93 0 - 9.4-11.5 HD2 PRO 112 - QE TYR 52 far 0 65 0 - 9.4-17.7 Violated in 10 structures by 0.18 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 3 out of 13 assignments used, quality = 1.00: HD2 PRO 97 + QE TYR 52 OK 95 99 98 98 2.2-4.0 1.8/228=37, 40/2.2=30, ~241=29, 3413/240=27...(23) HA GLU 54 + QE TYR 52 OK 93 99 98 96 1.8-4.5 2183=55, 2188/2190=33, 2184/2.2=29, 2.5/232=23...(20) HD3 PRO 58 + QE TYR 52 OK 44 97 48 95 3.6-5.2 3.0/230=37, 3.6/46=36, 2156/238=28, 1.8/48=27...(13) HD2 PRO 97 - QE TYR 352 far 2 99 3 - 3.1-57.1 HD3 PRO 98 - QE TYR 352 far 2 97 3 - 4.2-60.1 HA GLU 54 - QE TYR 352 far 0 99 0 - 6.3-58.5 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 7.0-9.2 HA GLU 113 - QE TYR 52 far 0 65 0 - 7.3-16.7 HA VAL 104 - QE TYR 52 far 0 63 0 - 7.8-14.4 HD3 PRO 112 - QE TYR 52 far 0 85 0 - 8.4-16.5 HA GLU 113 - QE TYR 352 far 0 65 0 - 8.8-49.8 HA3 GLY 110 - QE TYR 52 far 0 99 0 - 8.9-18.5 HD3 PRO 58 - QE TYR 352 far 0 97 0 - 9.3-54.2 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 = 0.65: HA TRP 72 + HD1 TRP 72 OK 65 85 93 83 2.7-4.6 1632/223=41, 4.5=34, 3.0/220=21, 3.6/316=18...(10) HA ASP 37 - HD1 TRP 72 far 0 65 0 - 6.8-14.9 Violated in 16 structures by 0.74 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.66: HA PRO 40 + HD1 TRP 72 OK 66 99 70 95 2.2-6.6 1631/223=53, 3.8/221=46, 2.2/1567=44, 1546/222=39...(9) HA PRO 40 - HD1 TRP 372 far 2 99 3 - 4.6-62.7 Violated in 16 structures by 0.91 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.37: HA GLU 41 + HD1 TRP 72 OK 37 99 38 98 4.6-8.3 160/54=60, 5.3/51=46, 4.8/1567=44, 6.0/221=38...(9) HA GLU 41 - HD1 TRP 372 far 5 99 5 - 4.3-64.5 HA LEU 87 - HD1 TRP 72 far 4 76 5 - 5.6-11.0 HA LEU 87 - HD1 TRP 372 far 2 76 3 - 5.9-60.0 Violated in 20 structures by 1.96 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 2 out of 9 assignments used, quality = 0.56: HA ALA 43 + HD1 TRP 72 OK 40 100 40 100 4.5-11.3 2.1/223=98, 3.6/54=67, ~258=39, 8.1/52=19...(7) HA3 GLY 39 + HD1 TRP 72 OK 26 85 33 94 3.0-9.4 4.8/51=57, 5.6/221=47, 5.6/222=42, 5.5/1567=39...(6) HA LEU 68 - HD1 TRP 72 poor 16 73 48 47 3.6-10.5 4.9/2537=30, 37/223=15, 193/7.9=5, ~256=4 HA ALA 43 - HD1 TRP 372 far 2 100 3 - 4.8-68.0 HA ALA 42 - HD1 TRP 372 far 0 90 0 - 6.2-68.0 HA ALA 42 - HD1 TRP 72 far 0 90 0 - 7.0-11.8 HA3 GLY 39 - HD1 TRP 372 far 0 85 0 - 8.5-62.7 HA GLU 90 - HD1 TRP 372 far 0 99 0 - 9.5-55.7 HA GLU 90 - HD1 TRP 72 far 0 99 0 - 9.8-17.2 Violated in 14 structures by 0.91 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.69: H ARG 44 + HD1 TRP 72 OK 69 87 80 99 2.6-8.1 3.5/223=68, 647=58, 160/52=45, 2177/221=33...(12) H ARG 44 - HD1 TRP 372 far 2 87 3 - 2.6-66.2 Violated in 12 structures by 0.91 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 52 - QE TYR 352 far 0 100 0 - 4.4-38.8 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.22: H ILE 100 + QE TYR 52 OK 22 81 30 89 5.2-8.9 4.5/234=41, 4.9/3485=40, 4.0/237=30, 284/240=21...(8) H ILE 100 - QE TYR 352 far 2 81 3 - 4.9-59.4 H ARG 103 - QE TYR 52 far 0 90 0 - 6.9-11.3 H ARG 103 - QE TYR 352 far 0 90 0 - 7.6-56.6 QE PHE 47 - QE TYR 52 far 0 63 0 - 8.2-11.1 QE PHE 47 - QE TYR 352 far 0 63 0 - 9.8-29.2 Violated in 20 structures by 2.03 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 8 assignments used, quality = 0.00: H ALA 117 + QE TYR 52 far 2 93 3 - 5.1-13.6 H GLY 94 + QE TYR 352 far 2 60 3 - 4.5-51.1 H ALA 63 + QE TYR 52 far 0 87 0 - 5.9-8.5 H ALA 117 + QE TYR 352 far 0 93 0 - 7.4-50.4 H GLY 94 + QE TYR 52 far 0 60 0 - 7.8-9.1 H GLU 90 + QE TYR 352 far 0 100 0 - 8.0-47.3 H HIS 51 + QE TYR 52 far 0 81 0 - 8.3-9.1 H HIS 51 + QE TYR 352 far 0 81 0 - 9.2-52.3 Violated in 20 structures by 2.00 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: HE21 GLN 101 + QE TYR 52 far 3 63 5 - 2.8-10.2 HE21 GLN 101 + QE TYR 352 far 2 63 3 - 4.7-59.0 HE21 GLN 64 + QE TYR 52 far 0 100 0 - 6.5-9.0 H LEU 122 + QE TYR 52 far 0 100 0 - 7.1-12.6 H LEU 122 + QE TYR 352 far 0 100 0 - 8.3-51.4 Violated in 19 structures by 1.73 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + QE TYR 52 OK 98 99 100 99 3.3-4.4 150/2.2=61, 4.0/229=53, 2073/2068=45, 801/2087=34...(14) H GLU 54 + QE TYR 52 OK 84 87 98 99 2.5-5.5 3.0/2183=65, 4.4/2190=44, 3.2/2193=42, 61/2.2=37...(19) H GLU 54 - QE TYR 352 far 2 87 3 - 5.2-59.4 H GLU 53 - QE TYR 352 far 0 99 0 - 6.3-56.0 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 = 0.83: QE PHE 50 + QD TYR 52 OK 83 93 95 94 2.8-5.1 266/244=55, 262/2.1=48, 1723/246=38, 2071/41=27...(9) Violated in 14 structures by 0.49 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + QD TYR 52 OK 98 99 100 99 1.8-2.9 2073/41=61, 150=51, 4.6/62=32, 801/2088=30...(14) H GLU 54 + QD TYR 52 OK 83 87 98 98 2.8-5.0 3.0/2184=38, 4.5/150=28, 4.4/2088=28, ~2183=27...(22) H GLU 54 - QD TYR 352 far 0 87 0 - 5.7-59.6 H GLU 53 - QD TYR 352 far 0 99 0 - 8.2-57.9 Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.88: H TYR 52 + QD TYR 52 OK 88 89 100 100 3.9-4.3 3.0/41=71, 791/2.1=70, 149=58, 1727/246=43...(18) H TYR 52 - QD TYR 352 far 0 89 0 - 7.6-55.9 Violated in 20 structures by 0.44 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.94: H THR 56 + QD TYR 52 OK 94 99 98 97 3.9-5.6 4.0/44=58, 818/248=51, 814/2088=45, 813/2184=38...(9) H HIS 51 - QD TYR 52 far 0 100 0 - 6.3-7.2 H ALA 63 - QD TYR 52 far 0 100 0 - 6.3-8.6 H THR 56 - QD TYR 352 far 0 99 0 - 7.2-58.8 H GLU 90 - QD TYR 52 far 0 73 0 - 9.2-11.0 H GLU 90 - QD TYR 352 far 0 73 0 - 9.6-49.1 Violated in 16 structures by 0.54 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 1 out of 6 assignments used, quality = 0.72: HA GLU 53 + HE1 HIS 51 OK 72 78 95 97 2.0-5.5 3.3/258=66, 3.0/259=65, 3.0/260=61, 67/4.2=38...(6) HA ALA 55 - HE1 HIS 351 far 2 73 3 - 4.3-81.4 HA THR 56 - HE1 HIS 51 far 0 100 0 - 7.4-9.9 HA THR 56 - HE1 HIS 351 far 0 100 0 - 7.5-82.6 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 8.0-10.7 HA GLU 53 - HE1 HIS 351 far 0 78 0 - 9.1-81.7 Violated in 5 structures by 0.18 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.07 A): 1 out of 6 assignments used, quality = 0.61: HA GLU 53 + HD2 HIS 51 OK 61 100 75 82 2.8-7.5 3.3/2089=54, 5.4/69=32, 64/4.2=31, 6.4/152=10 HA THR 56 - HD2 HIS 351 far 0 90 0 - 5.6-80.6 HA3 GLY 57 - HD2 HIS 51 far 0 60 0 - 6.3-13.7 HA3 GLY 57 - HD2 HIS 351 far 0 60 0 - 7.2-76.1 HA THR 56 - HD2 HIS 51 far 0 90 0 - 7.8-12.3 HA GLU 53 - HD2 HIS 351 far 0 100 0 - 9.5-79.6 Violated in 17 structures by 0.94 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.46: HA TYR 52 + HD2 HIS 51 OK 46 63 88 83 4.0-7.5 5.4/67=37, 5.9/320=31, 2084/2089=29, 3.0/152=25...(8) HA PHE 50 - HD2 HIS 51 poor 19 96 20 - 3.8-7.3 HA ALA 102 - HD2 HIS 351 far 0 100 0 - 9.4-75.9 HA GLN 64 - HD2 HIS 51 far 0 98 0 - 9.7-13.7 Violated in 14 structures by 0.33 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 - QE PHE 50 far 16 89 18 - 3.7-5.8 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 4.4-7.1 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 1.9-3.3 2.1/266=75, 2258=69, ~277=38, 3.6/78=35...(8) HB THR 56 - QE PHE 50 far 3 65 5 - 4.9-7.5 HB2 SER 111 - QE PHE 50 far 0 99 0 - 9.3-23.2 Violated in 1 structures by 0.03 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 3 out of 6 assignments used, quality = 0.97: HA PHE 50 + QE PHE 50 OK 83 87 98 97 4.4-5.0 81/2.2=61, 3.0/263=46, 3.0/261=43, 5.6=27...(13) HA TYR 52 + QE PHE 50 OK 72 78 98 95 2.1-3.7 2.5/262=54, 3.7/60=45, 2071=35, 3.6/797=30...(10) HA GLN 64 + QE PHE 50 OK 43 100 45 95 4.2-5.7 3.0/264=52, 3.0/265=33, ~276=28, ~275=27...(11) HA ALA 63 - QE PHE 50 far 0 78 0 - 6.6-7.9 HA GLU 99 - QE PHE 350 far 0 63 0 - 8.7-54.6 HD2 PRO 112 - QE PHE 50 far 0 97 0 - 9.3-22.3 Violated in 2 structures by 0.01 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 4 assignments used, quality = 0.94: H HIS 51 + QD PHE 50 OK 94 95 100 99 2.0-3.4 796/81=65, 4.4=65, 781/2.5=49, 140/4.6=33...(13) H ALA 63 - QD PHE 50 far 0 90 0 - 6.7-7.7 H THR 56 - QD PHE 50 far 0 100 0 - 8.3-9.6 H THR 56 - QD PHE 350 far 0 100 0 - 8.9-54.1 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 6 assignments used, quality = 0.88: H HIS 51 + QE PHE 50 OK 80 81 100 99 3.5-4.5 4.6/263=46, 4.6/261=44, 787/267=35, 796/5.6=34...(16) H ALA 63 + QE PHE 50 OK 41 87 53 91 5.3-6.3 4.6/78=42, 6.0/266=36, 906/271=33, 6.7/71=27...(8) H GLY 94 - QE PHE 50 far 11 60 18 - 5.3-8.8 H GLU 90 - QE PHE 50 far 0 100 0 - 8.1-10.7 H GLY 94 - QE PHE 350 far 0 60 0 - 9.0-54.3 H ALA 117 - QE PHE 50 far 0 93 0 - 9.1-15.4 Violated in 2 structures by 0.02 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 7 assignments used, quality = 0.00: H LEU 68 + QE PHE 50 far 2 99 3 - 4.0-8.6 H GLN 59 + QE PHE 50 far 0 90 0 - 7.1-8.6 H LEU 89 + QE PHE 50 far 0 100 0 - 8.3-10.2 H ALA 116 + QE PHE 50 far 0 100 0 - 8.7-16.3 H GLN 101 + QE PHE 50 far 0 98 0 - 9.1-13.4 H ALA 116 + QE PHE 350 far 0 100 0 - 9.7-46.7 H GLN 101 + QE PHE 350 far 0 98 0 - 9.8-53.7 Violated in 19 structures by 1.96 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.67: H LEU 62 + QE PHE 50 OK 67 71 98 97 4.5-5.3 3.6/266=79, 3.6/71=74, 887/271=38, 4.6/76=17...(6) H LEU 45 - QE PHE 50 far 0 90 0 - 8.7-13.2 Violated in 18 structures by 0.42 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 4 assignments used, quality = 0.00: H ARG 48 + QD PHE 50 far 2 76 3 - 4.4-7.2 H ALA 55 + QD PHE 350 far 0 99 0 - 7.5-54.0 H ALA 55 + QD PHE 50 far 0 99 0 - 9.2-10.8 H ASP 120 + QD PHE 50 far 0 100 0 - 9.7-13.8 Violated in 19 structures by 2.08 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.77: H GLN 64 + QD PHE 50 OK 77 87 90 98 4.9-6.2 4.0/276=63, 909/275=61, 6.9/281=29, 6.9/284=29...(11) HE1 HIS 51 - QD PHE 50 far 5 97 5 - 5.9-8.5 H LEU 62 - QD PHE 50 far 3 65 5 - 5.8-7.0 H LEU 93 - QD PHE 50 far 0 95 0 - 6.1-8.0 Violated in 20 structures by 1.06 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 5 assignments used, quality = 0.97: HA PHE 50 + QD PHE 50 OK 97 100 100 97 2.4-3.3 3.7=59, 796/75=38, 2035/281=22, ~772=19...(16) HA GLN 64 - QD PHE 50 far 0 83 0 - 5.1-6.6 HA PRO 98 - QD PHE 350 far 0 81 0 - 7.4-55.2 HA GLU 99 - QD PHE 350 far 0 97 0 - 8.4-52.7 HD2 PRO 112 - QD PHE 50 far 0 99 0 - 9.5-21.8 Violated in 8 structures by 0.03 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): 1 out of 10 assignments used, quality = 0.22: HA GLN 91 + QD PHE 50 OK 22 96 38 60 3.8-6.9 3219/284=43, 5.4/3240=30 HA ARG 46 - QD PHE 50 far 0 76 0 - 6.1-9.3 HA LEU 89 - QD PHE 50 far 0 78 0 - 7.8-10.4 HA PRO 112 - QD PHE 50 far 0 78 0 - 8.4-18.8 HA GLN 59 - QD PHE 50 far 0 100 0 - 8.5-10.0 HA PRO 112 - QD PHE 350 far 0 78 0 - 9.0-47.4 QA GLY 127 - QD PHE 50 far 0 97 0 - 9.0-26.8 HA GLN 105 - QD PHE 350 far 0 90 0 - 9.1-48.1 QD PRO 38 - QD PHE 350 far 0 57 0 - 9.3-26.5 HA GLN 91 - QD PHE 350 far 0 96 0 - 9.4-53.8 Violated in 19 structures by 1.62 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 1 out of 9 assignments used, quality = 0.89: HA PHE 92 + QE PHE 50 OK 89 96 95 98 2.0-6.1 3240/2.2=71, 3230/271=62, 3232/267=53, 3229/272=49 HA GLN 91 - QE PHE 50 far 17 97 18 - 5.0-8.6 HA ARG 46 - QE PHE 50 far 0 100 0 - 7.1-11.5 HA PRO 112 - QE PHE 50 far 0 100 0 - 7.2-19.3 HA GLN 59 - QE PHE 50 far 0 71 0 - 7.6-8.3 HB3 SER 111 - QE PHE 50 far 0 95 0 - 7.9-21.8 HA PRO 112 - QE PHE 350 far 0 100 0 - 8.3-48.2 QA GLY 127 - QE PHE 50 far 0 95 0 - 9.7-24.9 HA GLN 91 - QE PHE 350 far 0 97 0 - 9.8-53.1 Violated in 9 structures by 0.18 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 4 assignments used, quality = 1.00: H GLN 91 + HZ PHE 47 OK 100 100 100 100 1.8-4.9 1150=87, 3.0/87=65, 3155/88=51, 1155/295=48...(15) H GLN 91 - HZ PHE 347 far 0 100 0 - 7.5-65.0 H ALA 115 - HZ PHE 47 far 0 73 0 - 8.1-19.1 H VAL 119 - HZ PHE 47 far 0 83 0 - 9.4-17.2 Violated in 1 structures by 0.02 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.49: H CYS 69 + HZ PHE 47 OK 49 96 55 93 4.2-7.6 91/2.2=63, 200/3.8=59, 3.0/285=43, ~2538=17 H GLY 39 - HZ PHE 347 far 0 100 0 - 9.1-57.2 H GLU 60 - HZ PHE 347 far 0 100 0 - 9.3-64.1 H GLY 39 - HZ PHE 47 far 0 100 0 - 9.4-18.3 Violated in 20 structures by 1.41 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 1 out of 11 assignments used, quality = 0.87: HA GLN 91 + HZ PHE 47 OK 87 100 90 97 4.1-6.7 3.0/85=63, 4.0/295=54, 2.5/288=41, 3219/292=27...(8) HA PHE 92 - HZ PHE 47 poor 18 73 25 - 2.5-7.5 HA PRO 112 - HZ PHE 47 far 5 97 5 - 5.0-20.6 HB3 SER 111 - HZ PHE 47 far 0 71 0 - 6.6-22.4 HA PRO 112 - HZ PHE 347 far 0 97 0 - 7.4-59.4 HA GLN 91 - HZ PHE 347 far 0 100 0 - 7.5-67.5 QA GLY 127 - HZ PHE 47 far 0 100 0 - 7.9-31.2 HA ARG 46 - HZ PHE 47 far 0 96 0 - 9.1-10.6 HA GLN 59 - HZ PHE 47 far 0 95 0 - 9.2-13.7 HA GLN 105 - HZ PHE 347 far 0 100 0 - 9.3-61.0 HA GLN 82 - HZ PHE 47 far 0 90 0 - 9.9-13.2 Violated in 16 structures by 0.36 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.95: HA VAL 88 + HZ PHE 47 OK 95 96 100 99 1.6-3.7 3153=56, 95/2.2=51, 3.2/294=44, 3.2/293=43...(16) HA3 GLY 94 - HZ PHE 347 far 0 60 0 - 6.5-68.4 HA3 GLY 94 - HZ PHE 47 far 0 60 0 - 7.0-9.5 HA LEU 93 - HZ PHE 47 far 0 73 0 - 7.1-10.5 Violated in 4 structures by 0.08 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 7 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - HZ PHE 47 far 7 89 8 - 3.9-10.2 H GLU 67 - HZ PHE 47 far 0 99 0 - 4.9-8.9 HZ2 TRP 72 - HZ PHE 347 far 0 90 0 - 5.3-60.0 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 5.4-10.2 HH2 TRP 72 - HZ PHE 347 far 0 89 0 - 7.0-62.0 QE PHE 47 - HZ PHE 347 far 0 96 0 - 7.3-47.7 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.97: H CYS 69 + QE PHE 47 OK 97 100 98 100 2.4-5.8 200/2.2=71, 986/311=59, 86/2.2=48, 199=45...(13) H GLY 39 - QE PHE 347 far 0 92 0 - 6.9-41.1 H GLY 39 - QE PHE 47 far 0 92 0 - 7.7-15.3 H GLU 60 - QE PHE 347 far 0 92 0 - 9.4-46.3 Violated in 13 structures by 0.41 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: HA ALA 61 + QE PHE 47 far 0 99 0 - 6.2-9.5 HB2 SER 111 + QE PHE 47 far 0 93 0 - 6.2-21.8 HB2 SER 111 + QE PHE 347 far 0 93 0 - 8.9-38.5 HA ARG 108 + QE PHE 47 far 0 99 0 - 9.5-23.6 HA PRO 75 + QE PHE 347 far 0 68 0 - 9.9-47.5 Violated in 20 structures by 3.09 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 13 assignments used, quality = 0.89: HA GLN 91 + QE PHE 47 OK 72 73 100 98 3.9-4.9 2.5/314=39, 3.6/425=38, ~1150=37, 87/2.2=37...(11) HA LEU 65 + QE PHE 47 OK 63 63 100 100 1.8-4.6 102/2.2=74, 3.0/315=67, 3.7/319=51, ~302=37...(15) HA LEU 89 - QE PHE 47 far 7 97 8 - 4.8-7.4 HA GLN 91 - QE PHE 347 far 0 73 0 - 6.6-48.7 QD PRO 38 - QE PHE 47 far 0 87 0 - 7.2-16.4 QA GLY 127 - QE PHE 47 far 0 78 0 - 7.4-28.6 HA ALA 116 - QE PHE 47 far 0 81 0 - 7.6-14.5 QD PRO 38 - QE PHE 347 far 0 87 0 - 7.8-26.0 HA LEU 89 - QE PHE 347 far 0 97 0 - 8.0-42.8 HA GLN 105 - QE PHE 347 far 0 63 0 - 9.2-42.9 HA GLN 59 - QE PHE 47 far 0 97 0 - 9.3-11.3 HA GLN 82 - QE PHE 47 far 0 99 0 - 9.5-12.1 HA ALA 115 - QE PHE 47 far 0 98 0 - 9.9-16.8 Violated in 1 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.96: HA VAL 88 + QE PHE 47 OK 96 96 100 100 1.5-3.2 88/2.2=82, 3154=76, 3.2/316=57, ~294=32...(22) HA3 GLY 94 - QE PHE 47 far 2 60 3 - 5.0-8.4 HA3 GLY 94 - QE PHE 347 far 0 60 0 - 5.8-49.5 HA LEU 93 - QE PHE 47 far 0 73 0 - 6.2-9.7 HA VAL 88 - QE PHE 347 far 0 96 0 - 8.9-46.1 HA LEU 93 - QE PHE 347 far 0 73 0 - 9.5-45.6 Violated in 0 structures by 0.00 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.98: H CYS 69 + QD PHE 47 OK 96 97 100 100 1.7-5.3 200=76, 91/2.2=65, 4.3/301=48, 194/97=44...(12) H LEU 65 + QD PHE 47 OK 51 60 88 97 3.8-6.0 3.0/102=61, 4.0/302=46, 4.9/2404=41, 4.9/2398=37...(9) H GLY 39 - QD PHE 347 far 2 81 3 - 5.1-43.2 H GLY 39 - QD PHE 47 far 0 81 0 - 6.9-13.7 Violated in 1 structures by 0.01 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.64: H ARG 70 + QD PHE 47 OK 64 100 65 98 3.2-7.1 194/200=55, 4.3/2547=47, 4.3/2542=42, 992/3165=33...(10) H LEU 73 - QD PHE 47 far 2 60 3 - 5.6-9.5 H GLU 41 - QD PHE 347 far 0 100 0 - 6.5-44.3 H GLU 41 - QD PHE 47 far 0 100 0 - 8.4-10.6 Violated in 20 structures by 1.21 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 2 out of 7 assignments used, quality = 0.78: H GLN 91 + QE PHE 47 OK 63 63 100 100 2.5-4.5 1150/2.2=51, 403/402=47, ~87=43, 1160/316=40...(16) H ARG 70 + QE PHE 47 OK 42 90 48 99 2.8-7.4 4.3/311=57, 194/91=55, 97/2.2=55, 992/316=34...(12) H GLN 91 - QE PHE 347 far 2 63 3 - 5.8-46.5 H GLU 41 - QE PHE 347 far 0 89 0 - 6.6-42.3 H ALA 115 - QE PHE 47 far 0 100 0 - 8.5-17.5 H GLU 41 - QE PHE 47 far 0 89 0 - 8.9-12.4 H GLY 128 - QE PHE 47 far 0 99 0 - 9.8-30.6 Violated in 0 structures by 0.00 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 8 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - QD PHE 47 far 5 60 8 - 3.8-9.7 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 4.3-10.5 H GLU 67 - QD PHE 47 far 0 85 0 - 4.8-6.4 H TRP 72 - QD PHE 47 far 0 76 0 - 5.4-8.9 HH2 TRP 72 - QD PHE 347 far 0 60 0 - 6.0-47.4 HZ2 TRP 72 - QD PHE 347 far 0 100 0 - 6.1-45.6 QE PHE 47 - QD PHE 347 far 0 100 0 - 7.9-33.0 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 QD PHE 47 - QE PHE 347 far 0 100 0 - 7.9-33.0 HE21 GLN 105 - QE PHE 47 far 0 98 0 - 9.6-21.9 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 4 assignments used, quality = 0.98: HA PHE 47 + QD PHE 47 OK 98 98 100 100 2.2-3.6 3.7=85, 3.0/131=42, 3.6/137=33, 1975/306=33...(15) HA GLU 41 - QD PHE 47 far 0 63 0 - 6.7-9.3 HA GLU 41 - QD PHE 347 far 0 63 0 - 8.6-45.9 HA2 GLY 57 - QD PHE 347 far 0 92 0 - 9.3-45.4 Violated in 9 structures by 0.04 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 9 assignments used, quality = 0.76: HA LEU 65 + QD PHE 47 OK 76 76 100 100 1.6-4.0 3.0/302=58, 3.7/2404=56, 2386=55, 3.7/2398=49...(14) HA GLN 91 - QD PHE 47 poor 17 60 28 - 4.4-6.1 QD PRO 38 - QD PHE 347 far 0 95 0 - 5.8-27.9 HA LEU 89 - QD PHE 47 far 0 100 0 - 6.6-9.4 QD PRO 38 - QD PHE 47 far 0 95 0 - 7.0-15.0 HA LEU 89 - QD PHE 347 far 0 100 0 - 8.2-42.9 QA GLY 127 - QD PHE 47 far 0 65 0 - 8.3-30.4 HA GLN 91 - QD PHE 347 far 0 60 0 - 8.4-47.9 HA ALA 116 - QD PHE 47 far 0 90 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 2 out of 12 assignments used, quality = 0.78: HA LEU 45 + QD PHE 47 OK 56 90 73 85 3.2-6.6 673/131=37, 1958/137=36, 748/1987=15, 759/7.1=14...(10) HA ARG 66 + QD PHE 47 OK 49 81 63 98 3.6-6.9 3844/3165=41, 5.4/102=36, 2430/2761=29, 6.3/2404=28...(17) HA LEU 84 - QD PHE 47 far 5 90 5 - 5.3-8.5 HA LEU 62 - QD PHE 47 far 2 100 3 - 5.6-7.8 HA3 GLY 94 - QD PHE 47 far 2 78 3 - 5.4-9.3 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 6.8-22.7 HA2 GLY 94 - QD PHE 47 far 0 98 0 - 7.0-10.8 HA3 GLY 94 - QD PHE 347 far 0 78 0 - 7.7-48.7 HA LEU 93 - QD PHE 47 far 0 65 0 - 8.1-11.4 HD3 PRO 112 - QD PHE 347 far 0 65 0 - 8.2-42.7 HA2 GLY 94 - QD PHE 347 far 0 98 0 - 8.3-48.5 HA LEU 84 - QD PHE 347 far 0 90 0 - 9.3-46.5 Violated in 6 structures by 0.24 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 2 assignments used, quality = 0.00: H GLN 91 + HD1 TRP 72 far 0 100 0 - 8.1-14.3 H GLN 91 + HD1 TRP 372 far 0 100 0 - 9.5-58.5 Violated in 20 structures by 7.54 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 - 6.8-11.5 QE PHE 92 - QD PHE 392 far 0 100 0 - 9.8-34.2 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 2.2-3.7 444/2.4=81, 4.5=79, 421/4.5=49, 1173/147=42...(27) H LEU 62 + QD PHE 92 OK 95 98 98 100 3.4-5.6 186=74, 187/2.2=60, 888/147=58, 887/2395=42...(13) H GLN 64 - QD PHE 92 far 5 100 5 - 5.5-7.8 HE1 HIS 51 - QD PHE 92 far 0 60 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 2 out of 15 assignments used, quality = 1.00: HA LEU 62 + QD PHE 92 OK 99 100 100 99 1.9-5.0 147/147=56, 3.0/186=47, 1852=44, 112/2.2=38...(17) HA LEU 93 + QD PHE 92 OK 65 65 100 99 2.2-4.3 3332/148=39, ~444=34, 3.0/440=33, 4.3/3284=31...(19) HD3 PRO 112 - QD PHE 92 poor 16 65 33 75 3.5-19.8 3.6/108=28, 3.0/152=25, 3.0/144=24, 779/147=15...(10) HA GLU 113 - QD PHE 92 far 2 85 3 - 5.2-16.5 HD3 PRO 112 - QD PHE 392 far 2 65 3 - 4.8-47.2 HA GLU 113 - QD PHE 392 far 0 85 0 - 5.7-45.4 HA VAL 104 - QD PHE 92 far 0 87 0 - 6.1-15.3 HA3 GLY 94 - QD PHE 92 far 0 78 0 - 6.1-7.3 HA2 GLY 94 - QD PHE 92 far 0 98 0 - 6.2-7.6 HA ARG 66 - QD PHE 92 far 0 81 0 - 6.4-9.1 HA VAL 104 - QD PHE 392 far 0 87 0 - 6.9-48.4 HA2 GLY 94 - QD PHE 392 far 0 98 0 - 7.1-50.7 HA LEU 84 - QD PHE 92 far 0 90 0 - 7.7-10.6 HA3 GLY 94 - QD PHE 392 far 0 78 0 - 7.7-49.4 HA LEU 93 - QD PHE 392 far 0 65 0 - 9.5-52.8 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 17 assignments used, quality = 0.99: HA PHE 92 + QD PHE 92 OK 95 96 100 99 1.9-3.0 3.7=75, 3230/2395=38, 3.0/129=36, 111/2.2=29...(23) HA PRO 112 + QD PHE 92 OK 83 100 88 95 1.6-16.6 3746/147=32, 111/2.2=28, 3742/1687=24, 3744/2395=21...(20) HA PRO 112 - QD PHE 392 far 10 100 10 - 1.8-49.2 HB3 SER 111 - QD PHE 92 far 5 95 5 - 2.0-19.3 HA GLN 59 - QD PHE 92 far 2 71 3 - 3.8-7.4 HA GLN 105 - QD PHE 392 far 0 99 0 - 6.3-50.4 HA GLN 91 - QD PHE 92 far 0 97 0 - 6.3-6.7 HB3 SER 111 - QD PHE 392 far 0 95 0 - 6.4-46.6 QA GLY 121 - QD PHE 92 far 0 100 0 - 6.4-11.3 HA GLN 105 - QD PHE 92 far 0 99 0 - 6.7-13.5 HA ILE 100 - QD PHE 92 far 0 57 0 - 7.8-13.0 HA ILE 100 - QD PHE 392 far 0 57 0 - 7.9-52.4 QA GLY 127 - QD PHE 92 far 0 95 0 - 8.0-21.8 QA GLY 106 - QD PHE 92 far 0 60 0 - 8.2-14.6 HA GLN 91 - QD PHE 392 far 0 97 0 - 8.7-47.2 QA GLY 106 - QD PHE 392 far 0 60 0 - 8.9-31.3 HA GLN 82 - QD PHE 92 far 0 63 0 - 9.4-13.9 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 = 0.93: QE TYR 52 + QE PHE 92 OK 93 93 100 100 1.7-3.6 115/2.2=64, 140/2.2=56, 233/158=55, 240/167=47...(18) QE TYR 52 - QE PHE 392 far 0 93 0 - 8.2-37.7 Violated in 1 structures by 0.02 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.87: HA PRO 58 + QE PHE 92 OK 87 87 100 100 1.8-3.7 2.3/156=77, 116/2.2=68, 2.3/2175=58, ~170=56...(17) Violated in 0 structures by 0.00 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 2 out of 15 assignments used, quality = 0.89: HA PHE 92 + QE PHE 92 OK 69 73 100 94 4.2-4.8 3.0/154=47, 108/2.2=32, 5.6=23, ~129=22...(13) HA PRO 112 + QE PHE 92 OK 66 97 78 89 2.4-17.1 3746/166=31, 108/2.2=28, 3742/1688=23, 3745/2302=16...(15) HA GLN 59 - QE PHE 92 poor 19 95 20 - 2.3-6.4 HA PRO 112 - QE PHE 392 far 5 97 5 - 3.0-49.6 HB3 SER 111 - QE PHE 92 far 2 71 3 - 3.4-20.0 QA GLY 121 - QE PHE 92 far 0 99 0 - 5.0-11.2 HA GLN 105 - QE PHE 92 far 0 100 0 - 7.0-12.5 HB3 SER 111 - QE PHE 392 far 0 71 0 - 7.0-48.0 HA GLN 105 - QE PHE 392 far 0 100 0 - 7.8-52.2 HA GLN 91 - QE PHE 92 far 0 100 0 - 8.3-8.6 QA GLY 127 - QE PHE 92 far 0 100 0 - 8.6-20.1 QA GLY 121 - QE PHE 392 far 0 99 0 - 8.6-33.9 QA GLY 106 - QE PHE 92 far 0 89 0 - 8.7-13.9 QA GLY 106 - QE PHE 392 far 0 89 0 - 9.4-33.0 HA GLN 91 - QE PHE 392 far 0 100 0 - 9.5-46.3 Violated in 16 structures by 0.42 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 2 out of 15 assignments used, quality = 0.94: HA LEU 62 + QE PHE 92 OK 84 100 85 99 3.0-5.9 147/166=57, 3.0/187=50, 1852/2.2=42, 4.6/158=39...(14) HA LEU 93 + QE PHE 92 OK 64 65 100 97 3.6-5.4 3.9/3290=44, 3332/165=42, 3274/160=28, 107/2.2=26...(14) HA GLU 113 - QE PHE 92 poor 19 85 23 - 4.4-17.6 HD3 PRO 112 - QE PHE 92 far 5 65 8 - 5.2-18.6 HA2 GLY 94 - QE PHE 392 far 2 98 3 - 5.4-49.7 HA VAL 104 - QE PHE 92 far 2 87 3 - 5.4-13.8 HA GLU 113 - QE PHE 392 far 2 85 3 - 5.4-47.2 HA VAL 104 - QE PHE 392 far 0 87 0 - 5.9-50.3 HA3 GLY 94 - QE PHE 392 far 0 78 0 - 6.4-48.4 HD3 PRO 112 - QE PHE 392 far 0 65 0 - 6.5-46.5 HA LEU 93 - QE PHE 392 far 0 65 0 - 7.5-51.8 HA2 GLY 94 - QE PHE 92 far 0 98 0 - 7.7-9.1 HA3 GLY 94 - QE PHE 92 far 0 78 0 - 7.7-9.0 HA ARG 66 - QE PHE 92 far 0 81 0 - 8.0-10.6 HA LEU 84 - QE PHE 92 far 0 90 0 - 9.5-12.4 Violated in 8 structures by 0.08 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 - 8.7-14.2 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 9 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 - 3.3-15.0 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 5.2-7.4 HE22 GLN 107 - QE PHE 392 far 0 100 0 - 7.2-49.4 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 7.6-9.8 HE22 GLN 59 - QE PHE 392 far 0 93 0 - 8.9-51.0 H PHE 50 - QE PHE 92 far 0 100 0 - 9.2-11.6 QD PHE 92 - QE PHE 392 far 0 87 0 - 9.8-34.2 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 = 0.93: QE TYR 52 + HZ PHE 92 OK 93 93 100 100 1.9-4.3 109/2.2=77, 3974/181=54, 46/116=53, 240/183=50...(14) QE TYR 52 - HZ PHE 392 far 0 93 0 - 9.5-54.5 Violated in 1 structures by 0.05 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 58 + HZ PHE 92 OK 99 99 100 100 1.7-4.0 2.3/170=86, 2.3/168=86, 110/2.2=63, 46/115=55...(12) Violated in 0 structures by 0.00 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 8 assignments used, quality = 0.87: HA ALA 116 + HZ PHE 92 OK 87 97 90 99 1.8-15.0 2.1/176=58, 2136/168=34, ~1657=30, 1759/181=27...(22) HA GLN 59 - HZ PHE 92 far 10 81 13 - 4.2-6.7 HA ALA 115 - HZ PHE 92 far 10 100 10 - 4.3-16.2 HA ALA 116 - HZ PHE 392 far 10 97 10 - 1.6-69.8 HA ALA 115 - HZ PHE 392 far 5 100 5 - 4.5-69.2 HA LEU 89 - HZ PHE 92 far 0 100 0 - 6.7-8.8 HA LEU 65 - HZ PHE 92 far 0 89 0 - 9.8-12.4 HA LEU 89 - HZ PHE 392 far 0 100 0 - 9.9-65.4 Violated in 8 structures by 1.32 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 3.68 A): 2 out of 4 assignments used, quality = 0.99: HE3 TRP 72 + HZ2 TRP 72 OK 91 100 100 92 5.0-5.0 5.0=40, 325/2.5=38, 211/198=37, 3089/192=20...(12) HZ3 TRP 72 + HZ2 TRP 72 OK 84 89 100 95 4.3-4.3 4.3=64, 215/192=37, 218/198=32, 2.5/325=23...(13) HE3 TRP 72 - HZ2 TRP 372 far 5 100 5 - 3.5-63.0 HZ3 TRP 72 - HZ2 TRP 372 far 4 89 5 - 2.9-62.3 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 3 assignments used, quality = 0.49: HA LEU 87 + HH2 TRP 72 OK 49 96 53 97 2.2-7.1 847/204=65, 121/2.5=53, 3.9/205=47, 3204/201=30...(10) HA PRO 38 - HH2 TRP 72 far 2 93 3 - 5.1-17.3 HA LEU 87 - HH2 TRP 372 far 0 96 0 - 6.6-61.4 Violated in 13 structures by 1.34 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.85: HA LEU 87 + HZ2 TRP 72 OK 85 100 85 100 3.2-8.9 120/2.5=75, 847/192=70, 250/2.8=44, 5.4/191=41...(11) HA LEU 87 - HZ2 TRP 372 far 7 100 8 - 4.3-60.0 HA PRO 38 - HZ2 TRP 72 far 2 76 3 - 3.7-16.2 Violated in 15 structures by 1.02 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.96: HB2 TRP 72 + HE3 TRP 72 OK 96 97 100 99 2.4-4.1 1.8/124=72, 4.2=71, 212/2.5=51, 2638/123=31...(12) HB2 TRP 72 - HE3 TRP 372 far 0 97 0 - 5.8-63.1 Violated in 2 structures by 0.04 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.45: HA CYS 69 + HE3 TRP 72 OK 45 98 48 97 1.7-7.5 213/2.5=58, 3.6/136=43, 2553/124=38, 2638/122=35...(11) HA CYS 69 - HE3 TRP 372 far 0 98 0 - 8.3-63.4 Violated in 10 structures by 1.29 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 100 2.5-4.2 1.8/122=77, 4.2=76, ~212=41, 2553/123=36...(16) HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 6.7-19.3 HB2 ASP 37 - HE3 TRP 72 far 0 81 0 - 7.0-14.0 HB3 TRP 72 - HE3 TRP 372 far 0 99 0 - 7.3-62.4 HB2 ASP 37 - HE3 TRP 372 far 0 81 0 - 8.4-58.1 Violated in 9 structures by 0.09 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 11 assignments used, quality = 0.73: QB ALA 43 + HE3 TRP 72 OK 73 98 75 99 1.8-8.4 2633/124=58, 223/5.1=52, 1632/5.1=51, 2635/122=50...(9) QG ARG 48 - HE3 TRP 72 far 10 100 10 - 4.2-10.8 QB ALA 43 - HE3 TRP 372 far 2 98 3 - 5.6-36.7 HG2 LYS 80 - HE3 TRP 72 far 0 100 0 - 6.5-15.6 HG LEU 45 - HE3 TRP 372 far 0 100 0 - 7.0-68.5 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 7.2-14.3 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 7.6-12.8 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 7.8-13.2 QB ALA 95 - HE3 TRP 72 far 0 99 0 - 9.9-16.1 Violated in 12 structures by 1.26 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 HE1 TRP 72 - HD1 TRP 372 far 0 100 0 - 8.7-63.5 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 2 assignments used, quality = 1.00: HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 HE1 TRP 72 - HZ2 TRP 372 far 0 100 0 - 5.9-61.8 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 4.1-4.2 4.5=96, 3250/2.4=78, 2401/2395=50, 2317/147=50...(25) 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 7 assignments used, quality = 0.92: H ALA 117 + QE PHE 92 OK 82 100 83 99 4.4-13.9 1295/1688=66, 533/964=54, 1294/1657=52, 1298/163=40...(12) H ALA 61 + QE PHE 92 OK 55 57 98 99 3.2-6.0 2.9/158=68, 4.6/187=43, 869=37, ~171=34...(14) H ALA 117 - QE PHE 392 far 10 100 10 - 4.6-47.8 H GLY 94 - QE PHE 92 far 0 90 0 - 6.0-7.4 H GLY 94 - QE PHE 392 far 0 90 0 - 7.1-49.0 H GLU 90 - QE PHE 92 far 0 96 0 - 7.9-9.1 H GLU 90 - QE PHE 392 far 0 96 0 - 9.4-45.1 Violated in 7 structures by 0.12 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.61: H VAL 119 + QE PHE 92 OK 61 68 90 99 3.9-10.4 4.0/163=66, 582=54, 4.0/3977=54, 4.0/157=37...(14) H VAL 119 - QE PHE 392 far 7 68 10 - 4.5-49.9 H GLU 85 - QE PHE 92 far 0 100 0 - 9.4-12.0 Violated in 17 structures by 1.28 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + QE PHE 92 OK 99 99 100 100 2.2-5.3 187=83, 186/2.2=68, 888/166=61, 882/158=61...(17) H LEU 93 + QE PHE 92 OK 78 78 100 99 4.5-5.6 4.4/154=55, 4.7/3290=44, 3357/165=44, 3.6/111=36...(17) H GLN 64 - QE PHE 92 far 2 89 3 - 5.6-8.4 H ALA 102 - QE PHE 392 far 1 57 3 - 4.7-56.3 H ALA 102 - QE PHE 92 far 0 57 0 - 7.7-12.3 H LEU 93 - QE PHE 392 far 0 78 0 - 8.3-49.5 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 2 out of 7 assignments used, quality = 1.00: H GLN 59 + QE PHE 92 OK 97 99 98 100 4.1-6.0 3.6/110=62, 4.1/156=59, 4.1/2175=48, 840/1657=44...(13) H ALA 116 + QE PHE 92 OK 88 97 90 100 1.7-15.0 964=82, 1691/1688=75, 2.9/162=58, ~117=53...(20) H ALA 116 - QE PHE 392 far 10 97 10 - 2.4-49.5 H GLN 101 - QE PHE 392 far 2 100 3 - 4.4-55.8 H GLN 101 - QE PHE 92 far 2 100 3 - 5.4-10.3 H LEU 89 - QE PHE 92 far 0 96 0 - 6.8-8.6 H LEU 68 - QE PHE 92 far 0 89 0 - 9.9-12.4 Violated in 1 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.22: HE ARG 48 + HH2 TRP 72 OK 22 100 40 56 2.2-10.2 1345=38, 2.5/1982=15, 2.9/1988=11, ~1988=6 HE ARG 48 - HH2 TRP 372 far 2 100 3 - 5.8-66.2 Violated in 17 structures by 2.50 A. Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100 HE1 TRP 72 - HH2 TRP 372 far 10 100 10 - 4.2-61.1 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.29: H ARG 70 + HE3 TRP 72 OK 29 100 35 82 4.4-8.4 3.6/123=67, 991/208=20, 990/3094=11, 226/6.0=9...(6) H GLU 41 - HE3 TRP 72 far 15 100 15 - 4.5-8.9 H GLU 41 - HE3 TRP 372 far 2 100 3 - 2.4-61.2 Violated in 19 structures by 2.19 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: H LEU 84 + HE3 TRP 72 far 0 100 0 - 7.1-10.1 H CYS 49 + HE3 TRP 72 far 0 90 0 - 7.2-15.3 H ARG 78 + HE3 TRP 72 far 0 89 0 - 10.0-16.1 Violated in 20 structures by 3.52 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 0 out of 7 assignments used, quality = 0.00: HA LEU 86 + HZ2 TRP 72 poor 17 76 23 - 5.2-9.6 HA2 GLY 39 + HZ2 TRP 72 far 2 100 3 - 5.4-13.5 HA LEU 86 + HZ2 TRP 372 far 0 76 0 - 7.0-59.2 HA GLU 67 + HZ2 TRP 72 far 0 100 0 - 9.1-14.2 HA GLU 76 + HZ2 TRP 72 far 0 83 0 - 9.2-15.4 HA GLU 67 + HZ2 TRP 372 far 0 100 0 - 9.4-63.2 HA2 GLY 39 + HZ2 TRP 372 far 0 100 0 - 9.7-57.3 Violated in 20 structures by 1.72 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 12 assignments used, quality = 0.00: HA3 GLY 39 + HZ2 TRP 72 far 3 100 3 - 4.8-13.7 HA LEU 68 + HZ2 TRP 72 far 0 100 0 - 7.1-12.4 HA GLU 90 + HZ2 TRP 72 far 0 71 0 - 7.1-14.0 HA GLU 85 + HZ2 TRP 72 far 0 97 0 - 7.3-12.5 HA ALA 43 + HZ2 TRP 72 far 0 92 0 - 7.7-10.1 HA LEU 68 + HZ2 TRP 372 far 0 100 0 - 7.9-65.2 HA ALA 42 + HZ2 TRP 72 far 0 100 0 - 8.0-13.3 HA ALA 43 + HZ2 TRP 372 far 0 92 0 - 8.3-64.3 HA ALA 42 + HZ2 TRP 372 far 0 100 0 - 8.6-64.2 HA GLU 85 + HZ2 TRP 372 far 0 97 0 - 8.7-54.6 HA GLU 90 + HZ2 TRP 372 far 0 71 0 - 9.1-57.2 HA3 GLY 39 + HZ2 TRP 372 far 0 100 0 - 9.3-58.8 Violated in 20 structures by 2.06 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 52 + QD PHE 92 OK 92 92 100 100 3.4-5.2 109/2.2=86, 115/3.8=61, 240/153=55, 239/148=51...(14) QE TYR 52 - QD PHE 392 far 0 92 0 - 7.6-36.1 Violated in 11 structures by 0.24 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.5 2.4=100 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 5.7-10.8 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 9 assignments used, quality = 0.35: HB VAL 88 + QD PHE 92 OK 35 100 40 88 3.7-6.5 2.1/2760=55, 1165/4.5=34, 6.2/3192=28, 7.4/3200=21...(6) QB GLN 107 - QD PHE 92 far 2 65 3 - 4.5-17.1 QG GLU 99 - QD PHE 392 far 0 96 0 - 6.4-37.1 HG3 GLU 60 - QD PHE 92 far 0 63 0 - 7.5-9.4 HB2 LEU 87 - QD PHE 92 far 0 100 0 - 7.8-10.7 QB GLN 107 - QD PHE 392 far 0 65 0 - 8.6-29.6 QG GLU 99 - QD PHE 92 far 0 96 0 - 8.6-13.2 HB2 PRO 126 - QD PHE 92 far 0 93 0 - 8.9-22.2 QG GLU 125 - QD PHE 92 far 0 78 0 - 9.8-18.6 Violated in 19 structures by 1.29 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 3.52 A): 3 out of 18 assignments used, quality = 0.97: QB ALA 61 + QD PHE 92 OK 87 89 100 98 2.4-4.1 158/2.2=57, 1598/2395=34, 233/140=33, 882/186=33...(17) HB3 PRO 112 + QD PHE 92 OK 64 100 68 95 2.4-18.0 3751/147=35, 2.3/108=31, 1166/4.5=28, 1.8/152=24...(16) HB2 LEU 93 + QD PHE 92 OK 29 83 38 94 3.7-5.9 3.0/3284=31, 3.1/149=26, 3281/4.5=25, 3258/148=23...(17) HB3 PRO 112 - QD PHE 392 far 7 100 8 - 2.5-48.9 HB3 PRO 109 - QD PHE 92 far 6 73 8 - 3.0-15.1 HB3 PRO 109 - QD PHE 392 far 0 73 0 - 5.4-47.4 HB3 ARG 103 - QD PHE 392 far 0 99 0 - 5.6-50.9 HG LEU 118 - QD PHE 92 far 0 73 0 - 5.6-12.7 HB3 ARG 103 - QD PHE 92 far 0 99 0 - 6.0-13.0 HG LEU 118 - QD PHE 392 far 0 73 0 - 6.1-47.3 HG LEU 122 - QD PHE 92 far 0 73 0 - 6.2-11.5 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 7.4-17.9 HB2 LEU 93 - QD PHE 392 far 0 83 0 - 7.7-50.8 HB3 GLU 113 - QD PHE 392 far 0 99 0 - 7.7-44.6 HB3 GLU 81 - QD PHE 92 far 0 60 0 - 8.8-14.2 HB3 GLU 125 - QD PHE 92 far 0 71 0 - 8.8-18.6 HG LEU 122 - QD PHE 392 far 0 73 0 - 9.4-51.1 QB ALA 61 - QD PHE 392 far 0 89 0 - 10.0-26.9 Violated in 3 structures by 0.02 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 2 out of 4 assignments used, quality = 0.97: QB ALA 115 + QD PHE 92 OK 85 99 88 99 1.9-12.5 1687=74, 1688/2.2=53, 1678/147=29, 1679/148=25...(22) HG LEU 62 + QD PHE 92 OK 77 83 95 98 2.0-4.9 2.1/147=54, ~166=29, 180/2.2=29, 884/186=24...(22) QB ALA 115 - QD PHE 392 far 10 99 10 - 2.1-24.5 QB ALA 55 - QD PHE 92 far 0 83 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD PHE 92 OK 100 100 100 100 1.6-2.6 166/2.2=64, 2308=56, 2361/2395=44, 1678/1687=40...(33) QD1 LEU 73 - QD PHE 92 far 0 99 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 2.3-4.9 165/2.2=70, 2.1/153=55, 3353=50, 182/3.8=41...(31) QD1 LEU 96 - QD PHE 392 far 0 100 0 - 7.6-26.7 Violated in 8 structures by 0.15 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 2 out of 3 assignments used, quality = 0.94: QD1 LEU 65 + QD PHE 92 OK 82 83 100 99 1.9-3.5 2395=52, 2.1/2402=37, 164/2.2=34, 3230/3.7=29...(27) QD2 LEU 93 + QD PHE 92 OK 64 73 98 90 1.8-4.3 3318/148=31, 2.1/3284=26, 3290/2.2=25, 767/4.5=19...(17) QD2 LEU 93 - QD PHE 392 far 0 73 0 - 9.1-25.8 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 18 assignments used, quality = 1.00: QG1 VAL 88 + QD PHE 92 OK 99 100 100 99 2.4-4.6 2.1/142=50, 2262/147=45, 2760=36, 2769/4.5=29...(18) QD1 LEU 93 + QD PHE 92 OK 59 63 98 96 1.7-4.9 2.1/3284=40, 2.1/149=36, ~3290=34, 766/4.5=28...(18) QG2 ILE 100 + QD PHE 92 OK 30 99 33 92 4.5-10.3 1609/148=54, 3465/153=39, 1673=26, 3.0/3487=18...(13) HB3 LEU 96 - QD PHE 92 poor 19 95 20 - 3.7-7.7 QD1 LEU 118 - QD PHE 92 poor 12 71 33 51 3.9-11.9 6.3/151=20, ~158=8, 3919/3.8=7, 2.1/3914=7...(9) QD1 ILE 100 - QD PHE 92 far 8 65 13 - 4.5-12.0 QD2 LEU 118 - QD PHE 92 far 5 99 5 - 4.0-10.0 QD2 LEU 118 - QD PHE 392 far 2 99 3 - 4.9-21.7 QD1 LEU 118 - QD PHE 392 far 2 71 3 - 4.5-23.9 QG2 ILE 100 - QD PHE 392 far 0 99 0 - 5.6-26.8 QD1 ILE 100 - QD PHE 392 far 0 65 0 - 7.2-28.3 QD1 LEU 93 - QD PHE 392 far 0 63 0 - 7.3-25.6 QG1 VAL 77 - QD PHE 92 far 0 100 0 - 7.7-18.8 QG2 VAL 77 - QD PHE 392 far 0 81 0 - 7.7-17.0 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 8.1-11.1 QG2 VAL 77 - QD PHE 92 far 0 81 0 - 8.1-17.1 HB3 LEU 96 - QD PHE 392 far 0 95 0 - 8.2-54.5 QG1 VAL 77 - QD PHE 392 far 0 100 0 - 8.3-17.7 Violated in 1 structures by 0.01 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.58: QG1 VAL 119 + QD PHE 92 OK 58 65 90 99 1.8-6.7 3973/2.2=54, 3319/148=45, ~3977=41, 3950/147=34...(18) QG1 VAL 119 - QD PHE 392 far 5 65 8 - 4.3-25.9 QD1 LEU 68 - QD PHE 92 far 0 83 0 - 7.0-9.3 Violated in 14 structures by 1.01 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 20 assignments used, quality = 0.83: HB3 PRO 58 + QD PHE 92 OK 61 98 63 100 4.5-6.3 170/3.8=59, 2175/2.2=52, ~156=50, ~2170=42...(17) HB2 PRO 112 + QD PHE 92 OK 57 93 63 98 2.5-17.6 2266/147=55, 2.3/108=40, 3794/2760=33, 1.8/144=33...(17) HG2 PRO 109 - QD PHE 92 poor 8 78 33 31 3.9-15.3 1685/1687=13, 159/2.2=8, 3595/3579=6, 3889/3892=3...(7) HB2 PRO 112 - QD PHE 392 far 7 93 8 - 3.2-48.2 HG2 PRO 109 - QD PHE 392 far 6 78 8 - 4.0-47.8 HG3 PRO 98 - QD PHE 392 far 2 87 3 - 4.6-58.9 QB GLN 59 - QD PHE 92 far 2 68 3 - 5.1-8.4 HB2 GLN 101 - QD PHE 92 far 2 65 3 - 4.9-11.5 HB2 GLN 101 - QD PHE 392 far 2 65 3 - 5.0-54.6 QB GLU 114 - QD PHE 92 far 1 57 3 - 5.5-15.4 QB GLU 114 - QD PHE 392 far 0 57 0 - 6.6-29.5 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 7.4-10.1 QB GLN 105 - QD PHE 392 far 0 97 0 - 7.8-34.7 QB GLN 105 - QD PHE 92 far 0 97 0 - 8.0-12.7 HG3 PRO 97 - QD PHE 392 far 0 90 0 - 8.5-55.8 HB3 PRO 58 - QD PHE 392 far 0 98 0 - 8.7-49.1 HB2 GLU 125 - QD PHE 92 far 0 71 0 - 9.2-19.2 QB GLN 59 - QD PHE 392 far 0 68 0 - 9.3-33.1 QB PRO 75 - QD PHE 392 far 0 100 0 - 9.8-27.3 QG PRO 126 - QD PHE 92 far 0 90 0 - 9.9-19.6 Violated in 13 structures by 0.35 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD PHE 92 OK 99 99 100 100 2.6-5.9 2.1/148=87, 167/2.2=81, 183/3.8=59, ~165=58...(25) QD2 LEU 96 - QD PHE 392 far 0 99 0 - 7.3-27.7 Violated in 3 structures by 0.15 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 3.78 A): 1 out of 2 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=32, 3238/166=26, 429/6.5=20...(11) HD2 ARG 66 - QE PHE 92 far 0 99 0 - 7.2-11.9 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 = 0.53: HD3 PRO 97 + QE PHE 92 OK 53 65 90 90 4.3-7.8 5.3/165=44, 5.3/167=42, 5.9/160=35, 3420/109=27...(7) HD3 PRO 97 - QE PHE 392 far 0 65 0 - 7.3-55.3 QD ARG 124 - QE PHE 92 far 0 96 0 - 9.2-15.1 Violated in 18 structures by 1.01 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 11 assignments used, quality = 1.00: HB2 PRO 58 + QE PHE 92 OK 100 100 100 100 2.2-4.1 168/2.2=83, 2.3/110=64, 2170=62, ~170=57...(24) HB2 PRO 98 - QE PHE 392 far 2 97 3 - 2.9-58.6 HG2 GLN 101 - QE PHE 392 far 2 92 3 - 3.9-55.2 HG2 GLN 101 - QE PHE 92 far 2 92 3 - 5.3-9.9 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 6.0-17.4 HG2 GLU 81 - QE PHE 92 far 0 63 0 - 7.0-16.1 HG2 GLU 114 - QE PHE 392 far 0 100 0 - 7.1-46.4 QG GLN 105 - QE PHE 92 far 0 97 0 - 7.4-12.3 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 7.4-9.8 QG GLN 105 - QE PHE 392 far 0 97 0 - 7.8-37.6 HG2 GLU 85 - QE PHE 92 far 0 100 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 2 out of 15 assignments used, quality = 0.95: HB VAL 119 + QE PHE 92 OK 88 98 90 100 2.0-7.2 2.1/163=82, 2.1/3977=61, ~174=50, ~181=47...(15) HG2 PRO 58 + QE PHE 92 OK 54 87 63 100 4.3-5.9 2.3/156=65, 2.3/2175=47, ~170=46, ~168=46...(19) HB VAL 119 - QE PHE 392 far 5 98 5 - 3.9-51.5 HB2 LEU 89 - QE PHE 92 far 5 95 5 - 5.4-9.4 QB GLN 107 - QE PHE 92 far 4 83 5 - 4.7-15.9 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 5.6-9.8 HG3 GLU 114 - QE PHE 392 far 0 98 0 - 6.3-45.2 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 6.4-16.4 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 6.7-10.4 HG2 PRO 97 - QE PHE 392 far 0 100 0 - 6.7-57.1 QG GLU 54 - QE PHE 92 far 0 92 0 - 6.7-9.9 QG GLU 54 - QE PHE 392 far 0 92 0 - 7.5-40.9 QB GLN 107 - QE PHE 392 far 0 83 0 - 8.0-31.2 HG2 PRO 58 - QE PHE 392 far 0 87 0 - 8.0-50.1 HG3 GLU 85 - QE PHE 92 far 0 83 0 - 9.6-13.0 Violated in 15 structures by 0.28 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 2 out of 16 assignments used, quality = 0.90: QB ALA 61 + QE PHE 92 OK 87 89 100 98 1.9-3.9 1666=40, 233/109=37, 171/2.2=35, 882/187=28...(17) HG LEU 118 + QE PHE 92 OK 21 73 43 67 3.9-13.3 5.3/131=18, 1293/130=13, 1683/1688=12, 171/2.2=9...(13) HB3 PRO 112 - QE PHE 92 far 17 100 18 - 3.7-18.0 HB3 PRO 109 - QE PHE 92 far 7 73 10 - 4.3-15.7 HG LEU 118 - QE PHE 392 far 4 73 5 - 4.5-49.2 HB3 PRO 112 - QE PHE 392 far 2 100 3 - 4.6-48.1 HB3 ARG 103 - QE PHE 392 far 2 99 3 - 3.7-52.7 HB3 ARG 103 - QE PHE 92 far 2 99 3 - 4.7-11.4 HB3 PRO 109 - QE PHE 392 far 0 73 0 - 4.9-49.2 HB2 LEU 93 - QE PHE 92 far 0 83 0 - 5.5-7.2 HB2 LEU 93 - QE PHE 392 far 0 83 0 - 5.6-49.9 HG LEU 122 - QE PHE 92 far 0 73 0 - 6.3-9.7 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 6.6-19.1 HG LEU 122 - QE PHE 392 far 0 73 0 - 7.5-52.4 HB3 GLU 113 - QE PHE 392 far 0 99 0 - 7.5-45.8 HB3 GLU 81 - QE PHE 92 far 0 60 0 - 9.2-15.4 Violated in 5 structures by 0.09 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 2 out of 14 assignments used, quality = 0.95: HB3 PRO 58 + QE PHE 92 OK 92 92 100 100 2.2-4.6 170/2.2=78, 1.8/156=70, 2.3/110=58, ~168=52...(21) HB2 PRO 112 + QE PHE 92 OK 42 99 45 94 4.2-18.3 2266/166=52, 2.3/111=39, 152/2.2=29, 3792/2302=25...(12) HG2 PRO 109 - QE PHE 92 poor 16 90 48 37 3.8-14.1 1685/1688=15, 3595/3580=14, 3889/3893=6, 152/2.2=4 HG2 PRO 109 - QE PHE 392 far 9 90 10 - 4.1-49.6 QB GLN 59 - QE PHE 92 far 4 83 5 - 3.8-7.3 QB GLU 114 - QE PHE 92 far 4 73 5 - 5.2-16.4 HB2 PRO 112 - QE PHE 392 far 2 99 3 - 4.5-48.6 HG3 PRO 98 - QE PHE 392 far 2 96 3 - 5.3-59.7 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 6.1-9.6 QB GLU 114 - QE PHE 392 far 0 73 0 - 6.3-31.1 HG3 PRO 97 - QE PHE 392 far 0 97 0 - 7.8-57.1 QB GLN 105 - QE PHE 92 far 0 100 0 - 8.1-11.8 QB GLN 105 - QE PHE 392 far 0 100 0 - 8.5-36.4 HB3 PRO 58 - QE PHE 392 far 0 92 0 - 9.7-50.9 Violated in 2 structures by 0.03 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.77: QB ALA 95 + QE PHE 92 OK 77 98 80 98 4.1-6.0 3311/167=46, 1712/164=36, 1716/5.6=35, 5.6/165=34...(16) QB ALA 95 - QE PHE 392 far 0 98 0 - 8.4-24.8 QG ARG 48 - QE PHE 392 far 0 100 0 - 8.7-30.2 QG ARG 48 - QE PHE 92 far 0 100 0 - 9.5-12.9 Violated in 19 structures by 1.09 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 2 out of 4 assignments used, quality = 0.87: QB ALA 116 + QE PHE 92 OK 81 90 90 100 1.8-11.9 176/2.2=70, 1657=54, 1618/166=46, ~117=45...(24) QG2 THR 56 + QE PHE 92 OK 31 83 50 75 4.6-6.4 1768/158=38, 1769/109=28, 894/869=15, 7.8/110=12...(7) QB ALA 116 - QE PHE 392 far 9 90 10 - 2.6-24.3 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.9-10.3 Violated in 8 structures by 0.33 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.90: QG1 VAL 119 + QE PHE 92 OK 90 100 90 100 1.7-7.1 3973=95, 174/2.2=67, 3951/165=47, 2.1/3977=45...(21) QG1 VAL 119 - QE PHE 392 far 10 100 10 - 2.3-27.5 QG2 VAL 88 - QE PHE 92 far 2 90 3 - 4.7-7.8 Violated in 2 structures by 0.64 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 2 out of 5 assignments used, quality = 0.87: QD1 LEU 65 + QE PHE 92 OK 74 92 83 98 3.4-5.0 2395/2.2=54, 2361/166=32, 1712/160=31, ~2402=29...(19) QD2 LEU 93 + QE PHE 92 OK 50 60 93 91 1.9-4.9 3318/165=32, 149/2.2=30, 3290=26, ~3284=25...(15) QD2 LEU 93 - QE PHE 392 far 0 60 0 - 7.3-25.8 QD1 LEU 84 - QE PHE 92 far 0 60 0 - 7.8-12.1 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 8.6-11.1 Violated in 7 structures by 0.11 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 2.0-4.1 148/2.2=66, 3354=64, 2.1/167=63, 3951/163=59...(25) QD1 LEU 96 - QE PHE 392 far 0 100 0 - 6.0-28.0 Violated in 3 structures by 0.03 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QE PHE 92 OK 100 100 100 100 2.5-3.4 147/2.2=72, 3950/163=48, 2309=45, 1678/1688=43...(30) QD1 LEU 73 - QE PHE 92 far 0 99 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 1.5-4.8 3349=89, 2.1/165=78, 3949/163=65, 183/2.2=62...(22) QD2 LEU 96 - QE PHE 392 far 0 100 0 - 6.8-27.0 Violated in 3 structures by 0.07 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 1 out of 10 assignments used, quality = 1.00: HB2 PRO 58 + HZ PHE 92 OK 100 100 100 100 1.9-3.6 1.8/170=73, 156/2.2=54, 2.3/116=49, 2136/117=39...(19) HB2 PRO 98 - HZ PHE 392 far 2 97 3 - 4.1-77.9 HG2 GLN 101 - HZ PHE 392 far 2 92 3 - 4.1-73.6 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 6.6-11.5 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 7.6-20.4 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 7.9-11.2 HG2 GLU 114 - HZ PHE 392 far 0 100 0 - 8.2-65.3 QG GLN 105 - HZ PHE 92 far 0 97 0 - 8.5-14.1 HG2 GLU 81 - HZ PHE 92 far 0 63 0 - 9.0-19.2 QG GLN 105 - HZ PHE 392 far 0 97 0 - 9.7-54.3 Violated in 0 structures by 0.00 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 2 out of 14 assignments used, quality = 0.96: HB VAL 119 + HZ PHE 92 OK 83 98 85 100 2.8-9.2 2.1/174=74, 2.1/181=68, 3960/117=44, ~163=42...(15) HG2 PRO 58 + HZ PHE 92 OK 74 87 85 100 3.6-5.6 2.3/170=69, 2.3/168=68, 3.8/116=38, ~156=34...(15) HB VAL 119 - HZ PHE 392 far 7 98 8 - 2.6-71.1 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 6.0-11.3 QB GLN 107 - HZ PHE 92 far 0 83 0 - 6.6-17.5 HG2 PRO 97 - HZ PHE 392 far 0 100 0 - 7.1-76.0 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 7.5-11.7 QG GLU 54 - HZ PHE 92 far 0 92 0 - 7.9-11.1 HG3 GLU 114 - HZ PHE 392 far 0 98 0 - 7.9-64.0 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 8.0-19.3 QG GLU 54 - HZ PHE 392 far 0 92 0 - 8.3-58.6 HB2 GLN 64 - HZ PHE 92 far 0 100 0 - 8.3-12.7 QB GLN 107 - HZ PHE 392 far 0 83 0 - 9.1-48.2 HG2 PRO 58 - HZ PHE 392 far 0 87 0 - 9.7-69.5 Violated in 6 structures by 0.14 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 12 assignments used, quality = 0.92: HB3 PRO 58 + HZ PHE 92 OK 92 92 100 100 1.8-3.7 1.8/168=72, 2.3/116=48, 2138/176=39, ~156=36...(19) HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 5.2-20.3 QB GLN 59 - HZ PHE 92 far 0 83 0 - 5.3-7.6 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 5.8-15.0 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 6.1-11.2 HG2 PRO 109 - HZ PHE 392 far 0 90 0 - 6.2-69.0 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 6.3-66.3 HG3 PRO 98 - HZ PHE 392 far 0 96 0 - 6.3-79.1 QB GLU 114 - HZ PHE 92 far 0 73 0 - 6.6-17.8 QB GLU 114 - HZ PHE 392 far 0 73 0 - 7.5-48.1 HG3 PRO 97 - HZ PHE 392 far 0 97 0 - 8.1-75.8 QB GLN 105 - HZ PHE 92 far 0 100 0 - 9.2-13.3 Violated in 1 structures by 0.01 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 2 out of 15 assignments used, quality = 0.89: QB ALA 61 + HZ PHE 92 OK 85 89 98 99 2.1-5.4 158/2.2=71, 233/115=55, 1605/116=47, ~869=30...(13) HG LEU 118 + HZ PHE 92 OK 23 73 40 78 4.7-15.9 3888/117=23, 2.1/3919=17, 158/2.2=17, 7.5/174=17...(10) HG LEU 118 - HZ PHE 392 far 4 73 5 - 4.9-68.5 HB3 PRO 112 - HZ PHE 92 far 2 100 3 - 4.7-19.0 HB3 ARG 103 - HZ PHE 392 far 2 99 3 - 4.6-72.5 HB2 LEU 93 - HZ PHE 392 far 2 83 3 - 4.8-67.7 HG LEU 122 - HZ PHE 92 far 0 73 0 - 5.9-12.2 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 6.2-17.1 HB3 PRO 109 - HZ PHE 392 far 0 73 0 - 6.3-68.5 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 6.5-12.7 HB3 PRO 112 - HZ PHE 392 far 0 100 0 - 6.5-65.7 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 7.1-9.0 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 7.4-22.2 HG LEU 122 - HZ PHE 392 far 0 73 0 - 8.1-71.7 HB3 GLU 113 - HZ PHE 392 far 0 99 0 - 8.9-64.4 Violated in 11 structures by 0.30 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.90: QG1 VAL 119 + HZ PHE 92 OK 90 100 90 100 1.8-8.4 163/2.2=64, 2.1/181=61, 3972=43, 3949/183=38...(19) QG1 VAL 119 - HZ PHE 392 far 10 100 10 - 2.1-43.9 QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 5.9-9.5 Violated in 5 structures by 0.78 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.79: QB ALA 116 + HZ PHE 92 OK 79 90 88 100 2.1-13.8 2.1/117=77, 1657/2.2=53, 2138/170=46, 2132/168=41...(19) QB ALA 116 - HZ PHE 392 far 9 90 10 - 2.7-40.4 QG2 THR 56 - HZ PHE 92 far 2 83 3 - 5.1-7.9 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 9.1-12.6 Violated in 12 structures by 1.31 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.96: QB ALA 115 + HZ PHE 92 OK 87 100 88 99 2.3-13.1 1688/2.2=82, 1687/3.8=60, 4.6/176=46, 5.0/117=44...(10) HG LEU 62 + HZ PHE 92 OK 73 92 83 96 2.8-7.0 ~166=49, 180/2.2=40, ~2302=38, 145/3.8=30...(11) QB ALA 115 - HZ PHE 392 far 10 100 10 - 3.2-41.3 QB ALA 55 - HZ PHE 92 far 0 71 0 - 9.6-11.7 Violated in 2 structures by 0.05 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 2 out of 4 assignments used, quality = 0.96: QB ALA 115 + QE PHE 92 OK 86 100 88 98 1.6-12.4 1688=66, 1687/2.2=54, 1679/165=28, 1678/166=27...(17) HG LEU 62 + QE PHE 92 OK 68 92 78 96 1.9-4.9 2.1/166=48, 145/2.2=29, ~147=29, 884/187=25...(17) QB ALA 115 - QE PHE 392 far 10 100 10 - 1.9-26.0 QB ALA 55 - QE PHE 92 far 0 71 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.85: QG2 VAL 119 + HZ PHE 92 OK 85 97 88 100 1.9-9.2 2.1/174=75, 3977/2.2=50, 3976=45, ~163=42...(20) QG2 VAL 119 - HZ PHE 392 far 10 97 10 - 3.2-42.0 HG LEU 65 - HZ PHE 92 far 0 90 0 - 6.8-9.8 QD2 LEU 87 - HZ PHE 92 far 0 99 0 - 9.3-13.7 Violated in 5 structures by 0.91 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 2.9-5.3 165/2.2=85, 2.1/183=79, 3951/174=75, 148/3.8=60...(15) QD1 LEU 96 - HZ PHE 392 far 2 100 3 - 5.8-43.3 Violated in 3 structures by 0.06 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 96 + HZ PHE 92 OK 93 93 100 100 2.0-4.8 2.1/182=67, 167/2.2=66, 3949/174=65, 1753/181=57...(12) QD2 LEU 96 - HZ PHE 392 far 0 93 0 - 7.6-42.1 Violated in 3 structures by 0.08 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 1 out of 7 assignments used, quality = 0.53: HD2 ARG 44 + HH2 TRP 72 OK 53 81 68 98 3.6-9.0 185/2.5=72, 1.8/200=60, ~186=39, ~199=36...(7) HD2 ARG 44 - HH2 TRP 372 far 6 81 8 - 3.8-62.5 QD ARG 74 - HH2 TRP 72 far 5 98 5 - 1.9-11.5 HD3 PRO 75 - HH2 TRP 72 far 2 68 3 - 5.4-12.2 QD ARG 74 - HH2 TRP 372 far 0 98 0 - 8.7-42.3 HD3 PRO 75 - HH2 TRP 372 far 0 68 0 - 8.8-61.5 HD2 ARG 70 - HH2 TRP 72 far 0 73 0 - 8.8-12.2 Violated in 15 structures by 1.19 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 7 assignments used, quality = 0.66: HD2 ARG 44 + HZ2 TRP 72 OK 66 83 80 99 3.7-8.0 184/2.5=64, 1.8/186=61, 3.0/199=58, ~200=34...(11) QD ARG 74 - HZ2 TRP 72 far 5 99 5 - 1.9-10.4 HD3 PRO 75 - HZ2 TRP 72 far 4 71 5 - 4.3-11.6 HD2 ARG 44 - HZ2 TRP 372 far 2 83 3 - 4.1-62.8 HD2 ARG 70 - HZ2 TRP 72 far 0 71 0 - 7.7-12.2 HD3 PRO 75 - HZ2 TRP 372 far 0 71 0 - 9.3-61.1 QD ARG 74 - HZ2 TRP 372 far 0 99 0 - 9.4-42.3 Violated in 17 structures by 1.05 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 2 out of 8 assignments used, quality = 0.87: HD3 ARG 44 + HZ2 TRP 72 OK 81 100 83 99 2.1-7.2 1.8/185=65, 3.0/199=49, 200/2.5=42, ~184=37...(13) HB2 CYS 69 + HZ2 TRP 72 OK 32 99 38 86 2.3-8.6 1.8/188=72, 200/2.5=14, 253/2.8=13, 3.0/2538=11...(11) HD3 ARG 44 - HZ2 TRP 372 far 2 100 3 - 2.4-62.0 HB2 CYS 69 - HZ2 TRP 372 far 2 99 3 - 3.6-61.1 HG2 MET 83 - HZ2 TRP 72 far 2 93 3 - 5.0-10.1 HB3 ASP 37 - HZ2 TRP 72 far 0 57 0 - 6.7-16.7 HG2 MET 83 - HZ2 TRP 372 far 0 93 0 - 6.9-57.3 HB3 PHE 50 - HZ2 TRP 72 far 0 100 0 - 8.9-16.4 Violated in 6 structures by 0.20 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.24: HB3 CYS 69 + HZ2 TRP 72 OK 24 68 63 56 3.0-9.6 1.8/186=22, ~253=12, 3.0/2538=12, ~200=10...(8) HB3 CYS 69 - HZ2 TRP 372 far 3 68 5 - 3.1-60.9 QB GLU 90 - HZ2 TRP 72 far 2 97 3 - 4.3-10.3 QB GLU 90 - HZ2 TRP 372 far 0 97 0 - 6.0-41.5 Violated in 18 structures by 1.41 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 8 assignments used, quality = 0.00: HG2 PRO 40 + HZ2 TRP 72 far 9 73 13 - 3.4-10.1 HB2 PRO 38 + HZ2 TRP 72 far 2 73 3 - 4.1-17.0 HG2 GLU 41 + HZ2 TRP 72 far 2 71 3 - 5.8-13.3 HG2 GLU 41 + HZ2 TRP 372 far 0 71 0 - 7.1-59.7 HG2 PRO 40 + HZ2 TRP 372 far 0 73 0 - 7.3-56.9 HB2 LEU 89 + HZ2 TRP 72 far 0 71 0 - 8.0-13.3 HG3 GLU 76 + HZ2 TRP 72 far 0 99 0 - 8.9-16.5 HB2 LEU 89 + HZ2 TRP 372 far 0 71 0 - 9.5-52.8 Violated in 19 structures by 2.02 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 3 out of 18 assignments used, quality = 0.77: HG LEU 87 + HZ2 TRP 72 OK 44 68 65 99 1.8-6.8 2.1/192=72, ~204=46, ~205=39, 4.3/121=38...(18) HG LEU 86 + HZ2 TRP 72 OK 38 76 50 99 2.1-7.9 2.9/191=60, 2.1/3081=53, 2.1/193=51, 3066/198=31...(18) HB2 LEU 86 + HZ2 TRP 72 OK 35 87 40 99 2.5-7.5 1.8/191=76, 3.1/3081=45, 3.1/193=42, 5.4/121=28...(19) QE MET 83 - HZ2 TRP 72 far 7 98 8 - 2.0-9.4 HB3 ARG 74 - HZ2 TRP 72 far 5 92 5 - 4.0-11.4 HG LEU 87 - HZ2 TRP 372 far 3 68 5 - 2.0-58.9 HB3 GLU 41 - HZ2 TRP 72 far 2 95 3 - 4.0-12.7 HG2 ARG 78 - HZ2 TRP 72 far 2 93 3 - 5.2-15.7 HB2 LEU 86 - HZ2 TRP 372 far 2 87 3 - 5.3-60.2 QB LEU 84 - HZ2 TRP 372 far 2 65 3 - 4.8-39.4 QB LEU 84 - HZ2 TRP 72 far 2 65 3 - 5.2-9.5 QB ARG 48 - HZ2 TRP 372 far 0 100 0 - 5.6-48.9 HB3 GLU 41 - HZ2 TRP 372 far 0 95 0 - 5.7-61.4 HG LEU 86 - HZ2 TRP 372 far 0 76 0 - 5.8-57.9 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 6.6-11.0 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 7.2-12.2 HB2 LEU 45 - HZ2 TRP 372 far 0 65 0 - 7.8-65.1 QE MET 83 - HZ2 TRP 372 far 0 98 0 - 8.6-30.7 Violated in 4 structures by 0.16 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.47: HB3 LEU 86 + HZ2 TRP 72 OK 47 100 48 99 2.2-7.6 3.1/3081=44, 3065/198=42, 3.1/193=42, 255/2.8=37...(18) ?HB3 LEU 73 - HZ2 TRP 72 far 15 84 18 - 3.6-6.9 HB3 LEU 86 - HZ2 TRP 372 far 3 100 3 - 4.6-60.3 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 7.7-13.8 HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 8.8-13.8 HB3 LEU 65 - HZ2 TRP 372 far 0 97 0 - 9.3-60.2 Violated in 17 structures by 1.37 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.92: QD2 LEU 87 + HZ2 TRP 72 OK 92 100 93 100 1.6-6.1 204/2.5=78, 3134/198=50, 847/121=46, 215/4.3=41...(19) QD2 LEU 87 - HZ2 TRP 372 far 10 100 10 - 1.7-33.7 ?HB3 LEU 73 - HZ2 TRP 72 far 7 100 8 - 3.6-6.9 HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 7.3-15.3 Violated in 8 structures by 0.38 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 2 out of 10 assignments used, quality = 0.97: QD2 LEU 86 + HZ2 TRP 72 OK 97 99 98 100 1.8-5.5 3.1/191=64, 2.1/3081=60, 3078=36, 259/2.8=33...(18) ?HB3 LEU 73 + HZ2 TRP 72 OK 26 100 33 81 3.6-6.9 224/5.0=60, 259/2.8=34, 2562/188=13, 2555/2538=7...(6) QD2 LEU 86 - HZ2 TRP 372 far 5 99 5 - 3.8-32.2 ?HB3 LEU 73 - HZ2 TRP 372 far 2 100 3 - 5.6-60.7 QG1 VAL 77 - HZ2 TRP 72 far 2 99 3 - 5.4-13.6 QG2 VAL 77 - HZ2 TRP 72 far 2 97 3 - 4.3-13.4 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 6.2-12.1 QG1 VAL 88 - HZ2 TRP 372 far 0 97 0 - 8.2-30.2 QG2 VAL 77 - HZ2 TRP 372 far 0 97 0 - 8.3-32.2 QG1 VAL 77 - HZ2 TRP 372 far 0 99 0 - 9.2-33.8 Violated in 3 structures by 0.11 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.71: QD1 LEU 86 + HZ2 TRP 72 OK 64 71 90 100 1.9-6.3 3.1/191=62, 2.1/193=55, 3081=47, 3068/198=44...(21) ?HB3 LEU 73 + HZ2 TRP 72 OK 21 92 30 76 3.6-6.9 225/5.0=52, 260/2.8=42, 2650/1853=12 ?HB3 LEU 73 - HZ2 TRP 372 far 2 92 3 - 5.6-60.7 QD1 LEU 86 - HZ2 TRP 372 far 0 71 0 - 6.1-33.0 Violated in 8 structures by 0.23 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + HZ2 TRP 72 OK 93 96 98 100 2.3-5.6 2.1/198=90, 3110/192=57, ~207=56, ~262=42...(28) HB3 ARG 44 + HZ2 TRP 72 OK 87 100 88 100 2.3-7.0 2.9/199=74, 3.9/185=63, 3.9/186=49, ~256=37...(17) ?HB3 LEU 73 - HZ2 TRP 72 poor 13 41 65 48 3.6-6.9 1777/198=21, 1915/1935=7, 237/1853=7, 261/2.8=6...(9) HB3 ARG 44 - HZ2 TRP 372 far 10 100 10 - 3.8-62.2 QD1 LEU 73 - HZ2 TRP 372 far 5 96 5 - 2.6-33.3 ?HB3 LEU 73 - HZ2 TRP 372 far 1 41 3 - 5.6-60.7 QD2 LEU 62 - HZ2 TRP 72 far 0 99 0 - 9.1-14.0 Violated in 1 structures by 0.03 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 2.1-4.0 207/2.5=64, 3134/192=56, 3068/3081=47, 3065/191=45...(25) QD2 LEU 73 - HZ2 TRP 372 far 5 99 5 - 3.8-32.7 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 2 assignments used, quality = 0.87: HG3 ARG 44 + HZ2 TRP 72 OK 87 97 90 99 3.0-8.6 3.0/185=64, 3.0/186=51, 263/2.8=45, ~184=35...(16) HG3 ARG 44 - HZ2 TRP 372 far 10 97 10 - 3.9-61.0 Violated in 13 structures by 0.71 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 2 out of 8 assignments used, quality = 0.85: HD3 ARG 44 + HH2 TRP 72 OK 79 100 80 99 1.9-8.2 1.8/184=74, 186/2.5=55, ~185=48, ~199=34...(10) HB2 CYS 69 + HH2 TRP 72 OK 26 99 30 88 3.4-8.6 ~188=51, ~213=34, 186/2.5=21, 2563/205=17...(10) HD3 ARG 44 - HH2 TRP 372 far 7 100 8 - 2.7-61.7 HG2 MET 83 - HH2 TRP 72 far 5 93 5 - 4.3-9.9 HB2 CYS 69 - HH2 TRP 372 far 2 99 3 - 4.7-62.0 HG2 MET 83 - HH2 TRP 372 far 0 93 0 - 6.0-59.3 HB3 ASP 37 - HH2 TRP 72 far 0 57 0 - 9.0-17.2 HB3 PHE 50 - HH2 TRP 72 far 0 100 0 - 9.1-15.2 Violated in 9 structures by 0.39 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 3 assignments used, quality = 0.00: QB GLU 90 - HH2 TRP 72 poor 12 100 25 46 4.0-9.0 3204/120=33, 3205=20 QB GLU 90 - HH2 TRP 372 far 0 100 0 - 7.6-43.3 HG3 GLN 71 - HH2 TRP 72 far 0 65 0 - 8.8-12.9 Violated in 20 structures by 2.73 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 7 assignments used, quality = 0.00: HG2 PRO 40 + HH2 TRP 72 far 10 100 10 - 5.1-10.4 HG2 PRO 40 + HH2 TRP 372 far 2 100 3 - 5.6-56.6 HB2 PRO 38 + HH2 TRP 72 far 2 100 3 - 5.6-18.0 HG3 GLU 85 + HH2 TRP 72 far 0 98 0 - 6.7-11.5 HG3 GLU 76 + HH2 TRP 72 far 0 90 0 - 7.6-17.5 HB2 LEU 89 + HH2 TRP 72 far 0 100 0 - 8.4-11.9 HG3 GLU 85 + HH2 TRP 372 far 0 98 0 - 9.4-57.7 Violated in 20 structures by 2.16 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 3 out of 19 assignments used, quality = 0.91: HG LEU 87 + HH2 TRP 72 OK 58 68 85 100 1.9-5.8 2.1/204=91, 2.1/205=77, 4.3/120=48, ~192=45...(16) HB2 LEU 86 + HH2 TRP 72 OK 54 87 63 99 3.3-6.8 ~191=49, 5.4/120=35, 1.8/3072=33, ~3081=30...(18) HG LEU 86 + HH2 TRP 72 OK 52 76 70 99 2.3-8.0 ~3081=38, ~191=35, 3066/207=34, ~193=33...(18) QE MET 83 - HH2 TRP 72 far 10 98 10 - 3.7-9.7 QB ARG 48 - HH2 TRP 72 far 5 100 5 - 5.4-11.5 HG LEU 87 - HH2 TRP 372 far 3 68 5 - 3.4-61.3 HB3 GLU 41 - HH2 TRP 72 far 2 95 3 - 4.2-13.4 HB3 ARG 74 - HH2 TRP 72 far 2 92 3 - 4.4-12.8 HG LEU 86 - HH2 TRP 372 far 2 76 3 - 5.1-59.8 QB LEU 84 - HH2 TRP 372 far 2 65 3 - 5.2-39.6 HB2 LEU 86 - HH2 TRP 372 far 0 87 0 - 5.7-61.1 QB ARG 48 - HH2 TRP 372 far 0 100 0 - 5.7-50.8 HB3 GLU 41 - HH2 TRP 372 far 0 95 0 - 5.7-60.8 HG2 ARG 78 - HH2 TRP 72 far 0 93 0 - 6.0-16.9 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 6.2-9.3 HB2 LEU 45 - HH2 TRP 372 far 0 65 0 - 7.2-64.4 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 7.2-13.6 QE MET 83 - HH2 TRP 372 far 0 98 0 - 7.3-32.4 HB3 ARG 74 - HH2 TRP 372 far 0 92 0 - 10.0-62.3 Violated in 1 structures by 0.01 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 1 out of 5 assignments used, quality = 0.86: QD2 LEU 87 + HH2 TRP 72 OK 86 100 88 99 1.7-5.9 3090=58, 2.1/205=48, 192/2.5=45, 215/2.4=44...(17) QD2 LEU 87 - HH2 TRP 372 far 7 100 8 - 3.6-35.7 ?HB3 LEU 73 - HH2 TRP 72 far 2 100 3 - 3.5-8.1 ?HB3 LEU 73 - HH2 TRP 372 far 2 100 3 - 4.4-62.1 HG LEU 65 - HH2 TRP 72 far 0 65 0 - 7.5-14.4 Violated in 11 structures by 0.41 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 1 out of 11 assignments used, quality = 0.95: QD1 LEU 87 + HH2 TRP 72 OK 95 100 95 100 1.9-5.3 2.1/204=86, 3133/207=46, 3.9/120=46, ~192=40...(20) ?HB3 LEU 73 - HH2 TRP 72 far 14 95 15 - 3.5-8.1 QD1 LEU 87 - HH2 TRP 372 far 8 100 8 - 2.9-33.2 QD1 LEU 84 - HH2 TRP 72 far 3 100 3 - 5.3-8.8 ?HB3 LEU 73 - HH2 TRP 372 far 2 95 3 - 4.4-62.1 QD1 LEU 84 - HH2 TRP 372 far 0 100 0 - 5.8-31.7 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 6.9-11.9 QD2 LEU 45 - HH2 TRP 372 far 0 97 0 - 7.3-39.7 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 7.6-11.7 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 8.0-13.6 QD1 LEU 65 - HH2 TRP 372 far 0 93 0 - 9.9-33.0 Violated in 7 structures by 0.20 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 73 + HH2 TRP 72 OK 93 96 98 100 2.5-5.4 2.1/207=82, 3110/204=61, 3115/205=55, ~198=51...(22) HB3 ARG 44 + HH2 TRP 72 OK 75 100 78 96 2.4-8.5 3.9/184=55, 3.9/200=43, ~199=39, 195/2.5=29...(15) ?HB3 LEU 73 - HH2 TRP 72 poor 14 41 35 - 3.5-8.1 HB3 ARG 44 - HH2 TRP 372 far 7 100 8 - 2.4-61.6 QD1 LEU 73 - HH2 TRP 372 far 5 96 5 - 2.2-33.9 ?HB3 LEU 73 - HH2 TRP 372 far 1 41 3 - 4.4-62.1 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 9.0-12.9 Violated in 2 structures by 0.01 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 1.9-4.2 198/2.5=69, 3134/204=68, 218/2.4=61, 3133/205=53...(22) QD2 LEU 73 - HH2 TRP 372 far 5 99 5 - 1.8-34.7 Violated in 1 structures by 0.01 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 2 out of 5 assignments used, quality = 0.66: ?HB3 LEU 73 + HE3 TRP 72 OK 57 100 58 99 2.5-6.9 2555/123=64, 1894/211=59, 753/6.2=43, 1895/210=37...(11) QD2 LEU 68 + HE3 TRP 72 OK 22 90 38 66 3.5-10.9 1633/125=37, 6.1/123=27, 991/136=18, 278/8.8=5 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 7.2-15.4 QD2 LEU 68 - HE3 TRP 372 far 0 90 0 - 9.2-39.0 Violated in 18 structures by 0.83 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 3 out of 10 assignments used, quality = 0.91: QD1 LEU 87 + HE3 TRP 72 OK 61 76 83 98 1.9-6.8 ~215=44, 3133/211=37, 3094=35, 2.1/3089=35...(13) HG LEU 73 + HE3 TRP 72 OK 56 60 95 99 2.2-5.7 2.1/211=68, 3.0/208=44, 2.1/210=43, ~218=40...(15) ?HB3 LEU 73 + HE3 TRP 72 OK 47 96 60 81 2.5-6.9 2636/122=23, 1932/211=20, 2634/124=18, 2556/123=17...(11) QD1 LEU 87 - HE3 TRP 372 far 4 76 5 - 5.1-32.6 QD1 LEU 84 - HE3 TRP 72 far 2 76 3 - 5.1-8.3 HG LEU 73 - HE3 TRP 372 far 0 60 0 - 6.1-62.4 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 7.2-13.0 QD1 LEU 84 - HE3 TRP 372 far 0 76 0 - 9.3-31.1 QD2 LEU 89 - HE3 TRP 72 far 0 71 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 73 + HE3 TRP 72 OK 99 99 100 100 2.2-5.0 2.1/211=71, 1925=54, 217/2.5=45, 3.1/208=44...(19) HB3 ARG 44 + HE3 TRP 72 OK 49 99 65 77 3.1-7.8 5.8/125=29, 206/4.3=19, 217/2.5=19, 195/5.0=15...(10) ?HB3 LEU 73 - HE3 TRP 72 poor 12 40 60 49 2.5-6.9 1777/211=19, 755/6.2=8, 1915/1934=7, 283/6.0=6...(10) QD1 LEU 73 - HE3 TRP 372 far 2 99 3 - 5.5-33.4 HB3 ARG 44 - HE3 TRP 372 far 0 99 0 - 5.8-64.4 QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 9.5-14.1 Violated in 7 structures by 0.19 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 2.0-5.0 218/2.5=66, 207/4.3=49, 2.1/210=46, 3.1/208=45...(20) QD2 LEU 73 - HE3 TRP 372 far 5 99 5 - 4.6-34.1 Violated in 8 structures by 0.19 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.88: HB2 TRP 72 + HZ3 TRP 72 OK 88 100 93 95 4.8-6.3 122/2.5=61, ~124=46, 2638/213=34, 6.4=24...(11) HB2 TRP 72 - HZ3 TRP 372 far 7 100 8 - 3.6-61.8 Violated in 20 structures by 1.07 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.41: HA CYS 69 + HZ3 TRP 72 OK 41 90 48 95 2.2-7.9 123/2.5=73, 2638/212=41, 2637/6.4=24, 2537/6.6=21...(12) HA CYS 69 - HZ3 TRP 372 far 0 90 0 - 6.9-64.4 Violated in 13 structures by 1.67 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 0 out of 7 assignments used, quality = 0.00: HB3 TRP 72 - HZ3 TRP 72 poor 20 100 20 - 4.9-6.4 QB PRO 40 - HZ3 TRP 72 poor 8 57 38 38 3.5-7.6 230/212=18, 1567/6.6=12, 251/5.9=7, 227/7.2=6 HB3 TRP 72 - HZ3 TRP 372 far 7 100 8 - 5.0-61.1 QB PRO 40 - HZ3 TRP 372 far 4 57 8 - 1.9-41.5 HD3 ARG 78 - HZ3 TRP 72 far 0 99 0 - 6.2-19.8 HB2 ASP 37 - HZ3 TRP 72 far 0 68 0 - 8.4-15.2 HB2 ASP 37 - HZ3 TRP 372 far 0 68 0 - 9.2-56.2 Violated in 18 structures by 0.81 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 1 out of 5 assignments used, quality = 0.90: QD2 LEU 87 + HZ3 TRP 72 OK 90 100 90 100 1.7-5.9 204/2.4=80, 3134/218=48, 3089=43, 192/4.3=43...(13) ?HB3 LEU 73 - HZ3 TRP 72 poor 20 100 20 - 2.4-8.0 QD2 LEU 87 - HZ3 TRP 372 far 8 100 8 - 4.3-36.4 HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 6.6-15.6 Violated in 11 structures by 0.61 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 2 out of 10 assignments used, quality = 0.84: QD1 LEU 87 + HZ3 TRP 72 OK 66 76 88 99 1.7-6.1 2.1/215=74, ~204=49, 3094/2.5=45, 205/2.4=39...(11) HG LEU 73 + HZ3 TRP 72 OK 54 60 90 99 2.7-6.3 2.1/218=66, 2.1/217=44, ~207=41, ~211=39...(18) ?HB3 LEU 73 - HZ3 TRP 72 poor 19 96 28 71 2.4-8.0 209/2.5=25, 2636/212=22, 1932/218=19, 1918/217=15...(7) QD1 LEU 87 - HZ3 TRP 372 far 4 76 5 - 4.3-33.9 HG LEU 73 - HZ3 TRP 372 far 2 60 3 - 4.0-63.9 QD1 LEU 84 - HZ3 TRP 72 far 0 76 0 - 5.6-8.5 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 6.2-13.1 QD1 LEU 84 - HZ3 TRP 372 far 0 76 0 - 7.6-32.4 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 8.2-13.5 Violated in 4 structures by 0.03 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 2.7-5.1 2.1/218=76, 3110/215=58, ~207=49, ~211=47...(21) HB3 ARG 44 + HZ3 TRP 72 OK 42 97 60 72 2.3-8.9 206/2.4=29, 210/2.5=22, 195/4.3=19, 261/5.9=14...(9) ?HB3 LEU 73 - HZ3 TRP 72 poor 15 40 38 - 2.4-8.0 HB3 ARG 44 - HZ3 TRP 372 far 5 97 5 - 3.9-62.7 QD1 LEU 73 - HZ3 TRP 372 far 2 100 3 - 4.0-34.6 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 8.5-14.1 Violated in 8 structures by 0.14 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + HZ3 TRP 72 OK 97 100 98 100 2.0-4.9 207/2.4=70, 211/2.5=66, 3134/215=62, 2.1/217=49...(20) QD2 LEU 73 - HZ3 TRP 372 far 3 100 3 - 2.6-35.4 Violated in 6 structures by 0.12 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 2.6-3.9 3.8=100 HB2 TRP 72 - HD1 TRP 372 far 0 92 0 - 8.9-63.6 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 7 assignments used, quality = 0.99: HB3 TRP 72 + HD1 TRP 72 OK 93 97 100 96 2.6-3.8 3.8=61, 3.0/50=53, 2633/223=34, 4.2/316=17...(13) QB PRO 40 + HD1 TRP 72 OK 71 89 83 97 1.8-5.1 2.2/221=59, 2.2/51=55, 2.2/222=44, 1567=31...(11) HA ARG 44 + HD1 TRP 72 OK 36 83 53 83 3.1-9.7 2.9/54=38, 4.5/223=30, 3.0/226=18, ~256=13...(13) QB PRO 40 - HD1 TRP 372 far 2 89 3 - 4.3-43.4 HA ARG 44 - HD1 TRP 372 far 2 83 3 - 4.4-65.2 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 6.6-18.3 HB3 TRP 72 - HD1 TRP 372 far 0 97 0 - 9.4-63.8 Violated in 0 structures by 0.00 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 1 out of 8 assignments used, quality = 0.26: HG2 PRO 40 + HD1 TRP 72 OK 26 76 38 90 2.7-7.6 1.8/222=54, 3.8/51=40, 2.2/1567=39, 2177/54=19...(8) HB2 PRO 38 - HD1 TRP 72 far 0 76 0 - 5.2-13.5 HG2 GLU 41 - HD1 TRP 372 far 0 68 0 - 6.3-63.6 HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 6.4-10.5 HG2 PRO 40 - HD1 TRP 372 far 0 76 0 - 7.1-60.7 HG3 GLU 76 - HD1 TRP 72 far 0 99 0 - 9.6-15.9 HB2 LEU 89 - HD1 TRP 372 far 0 73 0 - 9.7-53.9 HB2 GLN 64 - HD1 TRP 72 far 0 99 0 - 9.9-17.3 Violated in 17 structures by 1.88 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 1 out of 7 assignments used, quality = 0.57: HG3 PRO 40 + HD1 TRP 72 OK 57 99 58 99 2.4-8.0 1.8/221=91, 2.2/1567=58, 1546/51=57, 6.0/52=26...(7) QB PRO 75 - HD1 TRP 72 far 2 90 3 - 5.6-11.1 HB3 PRO 38 - HD1 TRP 72 far 2 71 3 - 4.7-12.3 HG3 PRO 40 - HD1 TRP 372 far 0 99 0 - 6.3-59.3 QB GLU 67 - HD1 TRP 72 far 0 89 0 - 6.9-12.3 HB3 PRO 38 - HD1 TRP 372 far 0 71 0 - 9.1-65.4 QB GLU 85 - HD1 TRP 72 far 0 87 0 - 9.7-13.2 Violated in 12 structures by 1.15 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 1 out of 10 assignments used, quality = 0.69: QB ALA 43 + HD1 TRP 72 OK 69 95 75 98 1.9-7.9 1651=55, 1632/50=44, 1631/51=36, 3.5/54=31...(14) ?HB3 LEU 73 - HD1 TRP 72 far 5 45 10 - 3.5-7.0 QB ALA 43 - HD1 TRP 372 far 2 95 3 - 1.9-38.0 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 6.3-13.3 QG ARG 48 - HD1 TRP 372 far 0 100 0 - 6.3-45.9 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 6.7-13.0 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 7.7-13.0 HG LEU 45 - HD1 TRP 372 far 0 99 0 - 7.7-69.3 HG2 LYS 80 - HD1 TRP 72 far 0 100 0 - 8.0-15.6 QG ARG 46 - HD1 TRP 372 far 0 71 0 - 8.3-53.4 Violated in 14 structures by 1.04 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.24: ?HB3 LEU 73 + HD1 TRP 72 OK 24 100 55 44 3.5-7.0 259/2.6=34, 193/5.0=12, 232/5.9=2 QD2 LEU 86 - HD1 TRP 72 far 5 93 5 - 5.2-7.7 QG1 VAL 77 - HD1 TRP 72 far 2 100 3 - 3.8-14.5 QG2 VAL 77 - HD1 TRP 72 far 2 87 3 - 3.1-13.6 QD2 LEU 86 - HD1 TRP 372 far 0 93 0 - 6.1-31.0 QG1 VAL 88 - HD1 TRP 72 far 0 100 0 - 8.0-12.0 Violated in 19 structures by 1.50 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.25: ?HB3 LEU 73 + HD1 TRP 72 OK 25 91 50 55 3.5-7.0 260/2.6=42, 194/5.0=12, 2650/7.6=12 QD1 LEU 86 - HD1 TRP 372 far 2 97 3 - 5.3-31.2 QD1 LEU 86 - HD1 TRP 72 far 0 97 0 - 5.8-9.4 Violated in 19 structures by 1.64 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 2 out of 6 assignments used, quality = 0.91: HB3 ARG 44 + HD1 TRP 72 OK 71 97 75 98 2.4-9.0 4.0/54=48, 5.8/223=34, 4.7/648=33, ~256=30...(17) QD1 LEU 73 + HD1 TRP 72 OK 68 73 93 99 3.1-6.6 2.1/227=70, 3.1/225=62, ~262=34, ~1791=33...(21) ?HB3 LEU 73 - HD1 TRP 72 poor 10 43 60 39 3.5-7.0 1777/227=16, 283/5.9=7, 261/2.6=5, 755/316=5...(8) HB3 ARG 44 - HD1 TRP 372 far 2 97 3 - 4.6-64.6 QD1 LEU 73 - HD1 TRP 372 far 0 73 0 - 6.7-34.3 QD2 LEU 62 - HD1 TRP 72 far 0 85 0 - 9.5-14.2 Violated in 5 structures by 0.10 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 73 + HD1 TRP 72 OK 87 99 88 100 3.3-6.0 3.1/225=65, 262/2.6=51, 1786=50, 198/5.0=40...(18) QD2 LEU 73 - HD1 TRP 372 far 0 99 0 - 6.8-33.2 Violated in 16 structures by 0.80 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 2.4-4.2 241/2.2=81, 1.8/3423=54, 2.3/3429=53, 3414/240=52...(19) QD ARG 103 - QE TYR 52 far 2 100 3 - 5.4-11.9 HD3 PRO 97 - QE TYR 352 far 2 96 3 - 4.6-57.4 QD ARG 103 - QE TYR 352 far 0 100 0 - 7.5-35.8 HD2 ARG 108 - QE TYR 52 far 0 76 0 - 8.5-17.6 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 9.0-11.0 QD ARG 124 - QE TYR 52 far 0 65 0 - 9.0-15.9 QD ARG 124 - QE TYR 352 far 0 65 0 - 9.8-36.6 Violated in 1 structures by 0.02 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.99: QB TYR 52 + QE TYR 52 OK 99 100 100 99 3.9-4.0 3.9=73, 2.5/2068=38, 1749/240=37, ~41=36...(17) HB2 ASP 120 - QE TYR 52 far 5 71 8 - 3.5-10.3 QB TYR 52 - QE TYR 352 far 2 100 3 - 3.8-37.9 HB2 ASP 120 - QE TYR 352 far 0 71 0 - 6.5-51.4 Violated in 20 structures by 0.41 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.94: HB2 PRO 58 + QE TYR 52 OK 94 95 100 100 2.3-4.2 2.3/46=77, 1.8/232=45, 2131/238=44, ~42=38...(18) HB2 PRO 98 - QE TYR 352 far 0 99 0 - 5.4-60.6 HG2 GLU 60 - QE TYR 52 far 0 100 0 - 5.9-8.2 QG GLN 105 - QE TYR 352 far 0 99 0 - 7.7-39.5 QG GLN 105 - QE TYR 52 far 0 99 0 - 9.1-12.8 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 9.4-11.6 HB2 PRO 58 - QE TYR 352 far 0 95 0 - 10.0-52.8 Violated in 11 structures by 0.14 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 4 out of 12 assignments used, quality = 0.98: HG2 PRO 97 + QE TYR 52 OK 83 99 85 98 2.8-5.7 243/2.2=47, 2.3/228=39, ~241=27, 2.3/49=26...(19) HB VAL 119 + QE TYR 52 OK 67 99 75 90 3.3-8.7 2.1/238=57, ~250=28, 2.1/3975=23, 157/109=16...(11) HG2 PRO 58 + QE TYR 52 OK 46 89 55 95 3.7-5.3 2.3/230=47, 3.8/46=37, 2.3/232=30, 2.3/48=26...(13) QG GLU 54 + QE TYR 52 OK 40 93 45 95 1.9-5.7 2190=51, 3.3/2183=38, 2191/2.2=34, 2.1/232=28...(15) QG GLU 54 - QE TYR 352 far 5 93 5 - 4.1-43.1 HG2 PRO 97 - QE TYR 352 far 2 99 3 - 4.5-59.3 HB VAL 119 - QE TYR 352 far 2 99 3 - 4.6-54.0 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 7.7-10.5 QB GLN 107 - QE TYR 52 far 0 81 0 - 8.1-15.9 HB2 LEU 89 - QE TYR 52 far 0 96 0 - 8.6-12.8 QG GLU 125 - QE TYR 52 far 0 68 0 - 9.0-15.7 HB2 LEU 89 - QE TYR 352 far 0 96 0 - 9.9-49.3 Violated in 11 structures by 0.12 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 2 out of 13 assignments used, quality = 0.82: HB3 PRO 58 + QE TYR 52 OK 62 63 100 99 2.1-4.0 2.3/46=64, 1.8/230=59, ~42=29, 3.0/2160=25...(18) QB GLU 54 + QE TYR 52 OK 54 60 93 97 2.9-5.8 2.1/2190=53, 2.5/2183=52, ~2191=27, ~2184=23...(17) HB3 PRO 97 - QE TYR 52 far 12 96 13 - 4.7-6.7 HB3 PRO 97 - QE TYR 352 far 5 96 5 - 2.5-59.0 HB2 GLN 101 - QE TYR 52 far 2 97 3 - 4.2-11.4 QB GLU 54 - QE TYR 352 far 2 60 3 - 4.5-41.9 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 5.7-9.7 QB GLU 99 - QE TYR 52 far 0 100 0 - 5.8-8.7 HG3 GLN 101 - QE TYR 352 far 0 99 0 - 6.0-56.7 QB GLU 99 - QE TYR 352 far 0 100 0 - 6.9-43.0 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 7.2-56.1 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 8.8-19.1 HB3 PRO 58 - QE TYR 352 far 0 63 0 - 9.3-53.4 Violated in 3 structures by 0.02 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 1 out of 16 assignments used, quality = 0.93: QB ALA 61 + QE TYR 52 OK 93 96 100 98 2.1-4.1 244/2.2=61, 1664=47, 1605/46=33, 1768/236=24...(16) HB2 LEU 93 - QE TYR 352 far 2 71 3 - 4.1-52.5 HB3 ARG 103 - QE TYR 352 far 0 97 0 - 5.4-55.4 HB3 PRO 112 - QE TYR 52 far 0 100 0 - 5.8-15.0 HG LEU 122 - QE TYR 52 far 0 60 0 - 6.3-11.6 HG LEU 118 - QE TYR 52 far 0 60 0 - 6.5-14.1 HB3 ARG 103 - QE TYR 52 far 0 97 0 - 6.6-10.8 QB ALA 61 - QE TYR 352 far 0 96 0 - 7.8-27.9 HB2 LEU 93 - QE TYR 52 far 0 71 0 - 7.9-9.5 HB3 PRO 109 - QE TYR 52 far 0 85 0 - 8.0-14.9 HG LEU 118 - QE TYR 352 far 0 60 0 - 8.4-51.8 HB3 PRO 112 - QE TYR 352 far 0 100 0 - 8.8-50.3 HB2 ARG 124 - QE TYR 352 far 0 99 0 - 9.1-55.5 HB3 PRO 109 - QE TYR 352 far 0 85 0 - 9.6-51.9 HB3 GLU 113 - QE TYR 52 far 0 95 0 - 9.6-18.5 HG LEU 122 - QE TYR 352 far 0 60 0 - 9.9-53.8 Violated in 12 structures by 0.23 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.61: HG12 ILE 100 + QE TYR 52 OK 61 68 90 99 2.4-7.9 2.1/3485=77, ~3486=46, 4.5/56=44, 3.2/237=39...(12) QB ALA 95 - QE TYR 52 poor 20 98 20 - 4.5-6.3 HG12 ILE 100 - QE TYR 352 far 3 68 5 - 2.0-56.5 QB ALA 95 - QE TYR 352 far 2 98 3 - 5.3-26.4 QG ARG 66 - QE TYR 52 far 0 96 0 - 8.2-12.1 Violated in 9 structures by 0.45 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 2 out of 6 assignments used, quality = 0.47: QB ALA 115 + QE TYR 52 OK 30 73 53 77 3.9-10.7 1688/109=39, 1687/140=33, 1679/239=31, 178/115=15 QB ALA 55 + QE TYR 52 OK 24 100 25 98 5.1-7.3 2113/2183=48, 1710/2087=42, 826/400=39, 5.5/236=35...(12) QB ALA 115 - QE TYR 352 far 0 73 0 - 6.0-28.1 QB ALA 55 - QE TYR 352 far 0 100 0 - 7.6-33.8 QB ALA 102 - QE TYR 352 far 0 89 0 - 8.0-32.2 QB ALA 102 - QE TYR 52 far 0 89 0 - 8.0-12.0 Violated in 19 structures by 0.79 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.95: QG2 THR 56 + QE TYR 52 OK 95 100 95 100 2.2-4.2 2.1/47=80, 1768/233=68, 1769=65, 248/2.2=63...(24) HG3 GLN 91 - QE TYR 52 far 0 100 0 - 8.1-12.0 QG2 THR 56 - QE TYR 352 far 0 100 0 - 8.2-29.8 HG3 GLN 91 - QE TYR 352 far 0 100 0 - 9.1-47.8 Violated in 1 structures by 0.01 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 2 out of 16 assignments used, quality = 0.97: QG2 ILE 100 + QE TYR 52 OK 87 98 90 98 1.9-6.2 3465/240=45, 3.0/3485=43, 3.2/234=38, 1609/239=34...(15) QD1 ILE 100 + QE TYR 52 OK 76 97 80 99 2.1-8.1 3485=61, 2.1/234=47, 3486/2.2=44, 3472/240=42...(14) HB3 LEU 96 - QE TYR 52 poor 14 60 23 - 2.1-6.4 QG2 ILE 100 - QE TYR 352 far 5 98 5 - 2.1-30.5 QD1 ILE 100 - QE TYR 352 far 5 97 5 - 2.1-31.9 QQG VAL 104 - QE TYR 52 far 4 85 5 - 4.1-9.7 QD1 LEU 122 - QE TYR 52 far 2 78 3 - 4.8-9.5 QD2 LEU 118 - QE TYR 52 far 2 73 3 - 4.8-11.9 HB3 LEU 96 - QE TYR 352 far 2 60 3 - 3.2-56.1 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 5.3-9.0 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 5.6-25.4 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 5.9-9.2 QQG VAL 104 - QE TYR 352 far 0 85 0 - 6.5-14.9 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 7.0-28.8 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 7.5-29.0 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 9.6-24.0 Violated in 5 structures by 0.29 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 1 out of 5 assignments used, quality = 0.86: QG2 VAL 119 + QE TYR 52 OK 86 98 88 100 1.8-7.4 250/2.2=59, 3974=58, 1753/240=44, 2131/230=34...(20) QG2 VAL 119 - QE TYR 352 far 7 98 8 - 1.9-27.9 HG LEU 65 - QE TYR 52 far 0 100 0 - 6.7-10.0 QD2 LEU 68 - QE TYR 52 far 0 99 0 - 9.4-13.0 QD2 LEU 87 - QE TYR 52 far 0 68 0 - 9.8-14.0 Violated in 5 structures by 0.60 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QE TYR 52 OK 100 100 100 100 3.2-4.6 2.1/240=92, 251/2.2=78, 1754/238=65, ~252=65...(18) QD1 LEU 96 - QE TYR 352 far 2 100 3 - 3.1-29.8 Violated in 3 structures by 0.07 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QE TYR 52 OK 100 100 100 100 1.8-3.9 252/2.2=73, 3346=62, 1753/238=50, 2.1/239=46...(20) QD2 LEU 96 - QE TYR 352 far 5 100 5 - 4.6-28.9 Violated in 1 structures by 0.03 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.99: HD3 PRO 97 + QD TYR 52 OK 99 99 100 100 1.9-3.7 2.3/243=58, 228/2.2=55, 3327/252=46, 1.8/40=45...(18) HD3 PRO 97 - QD TYR 352 far 0 99 0 - 5.4-57.9 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 7.1-9.1 QD ARG 103 - QD TYR 52 far 0 100 0 - 7.3-13.1 QD ARG 103 - QD TYR 352 far 0 100 0 - 8.5-34.6 HD2 ARG 108 - QD TYR 52 far 0 60 0 - 9.8-18.6 Violated in 3 structures by 0.04 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.3 2.1=100 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 5.6-9.4 QB TYR 52 - QD TYR 352 far 0 100 0 - 5.9-39.6 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 8.6-50.6 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 12 assignments used, quality = 0.72: HG2 PRO 97 + QD TYR 52 OK 72 100 73 99 2.3-5.6 2.3/241=54, 1.8/245=38, 2.3/40=34, 3429/2.2=29...(20) QG GLU 54 - QD TYR 52 poor 19 83 25 94 3.2-6.4 2190/2.2=41, 2191=32, 3.3/2184=30, ~2193=22...(16) QG GLU 54 - QD TYR 352 far 4 83 5 - 2.7-41.9 HG2 PRO 97 - QD TYR 352 far 0 100 0 - 4.9-58.4 HB VAL 119 - QD TYR 52 far 0 93 0 - 5.0-8.7 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 5.7-7.4 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 6.5-9.1 HB VAL 119 - QD TYR 352 far 0 93 0 - 6.7-52.7 HG2 PRO 58 - QD TYR 352 far 0 76 0 - 8.6-51.3 HB2 LEU 89 - QD TYR 52 far 0 87 0 - 8.6-11.9 QB GLN 107 - QD TYR 52 far 0 92 0 - 8.9-16.8 HB2 PRO 126 - QD TYR 52 far 0 63 0 - 9.8-23.1 Violated in 15 structures by 0.95 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 1.8-3.2 233/2.2=56, 1665=48, 266/60=30, 1605/42=25...(16) HB3 PRO 112 - QD TYR 52 far 0 100 0 - 5.9-17.0 HB2 LEU 93 - QD TYR 352 far 0 71 0 - 6.1-53.9 HG LEU 122 - QD TYR 52 far 0 60 0 - 6.6-11.2 HB3 ARG 103 - QD TYR 352 far 0 97 0 - 7.1-54.0 HB2 LEU 93 - QD TYR 52 far 0 71 0 - 7.3-8.5 HG LEU 118 - QD TYR 52 far 0 60 0 - 8.0-13.4 HB3 PRO 109 - QD TYR 52 far 0 85 0 - 8.1-16.4 QB ALA 61 - QD TYR 352 far 0 96 0 - 8.3-29.5 HB3 ARG 103 - QD TYR 52 far 0 97 0 - 8.3-12.0 HB3 PRO 112 - QD TYR 352 far 0 100 0 - 8.6-52.2 Violated in 2 structures by 0.02 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 2 out of 14 assignments used, quality = 0.91: HG3 PRO 97 + QD TYR 52 OK 81 99 83 100 2.2-5.6 1.8/243=62, 2.3/241=61, 2.3/40=38, ~228=30...(19) HB3 PRO 58 + QD TYR 52 OK 55 89 63 99 3.7-6.1 2.3/42=58, ~230=39, ~46=37, 2140/250=34...(15) HG3 PRO 97 - QD TYR 352 far 2 99 3 - 3.9-58.9 HG3 PRO 98 - QD TYR 352 far 2 97 3 - 4.5-62.1 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 6.8-17.3 QB GLN 59 - QD TYR 52 far 0 87 0 - 7.1-8.2 HB3 PRO 58 - QD TYR 352 far 0 89 0 - 7.6-52.1 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 8.0-10.4 QB GLN 105 - QD TYR 352 far 0 100 0 - 8.1-37.7 HB2 PRO 112 - QD TYR 352 far 0 99 0 - 8.6-52.2 HG2 PRO 109 - QD TYR 52 far 0 93 0 - 8.6-15.1 QB GLU 114 - QD TYR 52 far 0 78 0 - 9.6-15.3 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 9.8-13.6 QB GLU 67 - QD TYR 52 far 0 57 0 - 10.0-12.4 Violated in 15 structures by 0.29 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 95 + QD TYR 52 OK 100 100 100 100 2.9-4.4 1713/2.1=70, 1723/60=50, 1727/62=45, 3311/252=45...(20) QB ALA 95 - QD TYR 352 far 0 100 0 - 6.0-27.7 QG ARG 66 - QD TYR 52 far 0 87 0 - 7.5-11.5 QG ARG 48 - QD TYR 52 far 0 98 0 - 9.4-12.8 Violated in 17 structures by 0.31 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 55 + QD TYR 52 far 11 90 13 - 5.7-7.1 QB ALA 55 + QD TYR 352 far 0 90 0 - 6.3-33.7 HB3 LEU 118 + QD TYR 52 far 0 89 0 - 8.5-12.5 QB ALA 102 + QD TYR 52 far 0 100 0 - 8.8-12.2 QB ALA 102 + QD TYR 352 far 0 100 0 - 8.9-31.1 Violated in 20 structures by 1.70 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 5 assignments used, quality = 1.00: QG2 THR 56 + QD TYR 52 OK 100 100 100 100 2.0-4.2 2.1/44=89, 236/2.2=78, 1768/244=77, ~47=56...(17) HB3 LEU 62 - QD TYR 52 poor 14 68 20 - 4.4-9.0 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 6.1-10.5 QG2 THR 56 - QD TYR 352 far 0 100 0 - 7.5-31.4 HG3 GLN 91 - QD TYR 352 far 0 98 0 - 9.6-49.7 Violated in 0 structures by 0.00 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 3 out of 13 assignments used, quality = 0.91: QG2 ILE 100 + QD TYR 52 OK 78 100 80 97 3.4-6.9 3465/252=52, 1609/251=41, 3.0/3486=40, 237/2.2=35...(12) QD1 ILE 100 + QD TYR 52 OK 40 87 48 96 3.3-8.1 3485/2.2=47, 3486=47, 3472/252=43, ~234=30...(11) HB3 LEU 96 + QD TYR 52 OK 34 78 45 98 1.8-5.4 3.2/252=54, 3.2/251=39, 4.8/241=30, ~240=25...(13) QG2 ILE 100 - QD TYR 352 far 5 100 5 - 3.3-29.4 QD1 ILE 100 - QD TYR 352 far 2 87 3 - 3.9-30.8 HB3 LEU 96 - QD TYR 352 far 2 78 3 - 3.3-57.7 QQG VAL 104 - QD TYR 52 far 2 68 3 - 4.7-10.5 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 5.4-8.8 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 6.0-9.3 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 6.3-11.4 QQG VAL 104 - QD TYR 352 far 0 68 0 - 7.1-14.4 QD2 LEU 118 - QD TYR 352 far 0 89 0 - 7.2-24.4 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 8.7-27.7 Violated in 14 structures by 0.34 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.84: QG2 VAL 119 + QD TYR 52 OK 84 98 88 98 3.6-6.3 238/2.2=74, 1753/252=56, 1754/251=37, ~3975=28...(11) QG2 VAL 119 - QD TYR 352 far 7 98 8 - 3.9-26.8 HG LEU 65 - QD TYR 52 far 2 100 3 - 5.1-8.5 QD2 LEU 68 - QD TYR 52 far 0 99 0 - 8.4-11.8 QD2 LEU 87 - QD TYR 52 far 0 68 0 - 8.7-12.7 Violated in 17 structures by 0.92 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD TYR 52 OK 100 100 100 100 3.4-4.9 2.1/252=92, 239/2.2=67, 1754/250=56, ~240=55...(14) QD1 LEU 96 - QD TYR 352 far 2 100 3 - 4.4-29.4 Violated in 14 structures by 0.21 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD TYR 52 OK 99 100 100 99 1.5-4.1 240/2.2=57, 1749/2.1=43, 2.1/251=43, 1753/250=39...(15) QD2 LEU 96 - QD TYR 352 far 2 100 3 - 4.5-30.3 Violated in 3 structures by 0.07 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 2 assignments used, quality = 0.00: HA CYS 49 + HE1 HIS 51 far 0 100 0 - 9.1-11.5 HA CYS 49 + HE1 HIS 351 far 0 100 0 - 9.9-77.7 Violated in 20 structures by 6.21 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 8 assignments used, quality = 0.00: HD2 PRO 97 - HE1 HIS 51 poor 11 97 23 50 5.6-12.2 789/7.5=29, 2085/258=16, 2061/8.5=13, 1764/1774=1 HD3 PRO 98 - HE1 HIS 51 far 6 63 10 - 5.9-15.0 HA GLU 54 - HE1 HIS 51 far 4 73 5 - 6.3-10.0 HD3 PRO 98 - HE1 HIS 351 far 0 63 0 - 8.8-80.1 HD3 PRO 58 - HE1 HIS 51 far 0 99 0 - 8.8-13.6 HA GLU 54 - HE1 HIS 351 far 0 73 0 - 8.8-78.4 HA2 GLY 94 - HE1 HIS 51 far 0 85 0 - 9.6-14.5 HA2 GLY 94 - HE1 HIS 351 far 0 85 0 - 9.8-78.6 Violated in 20 structures by 1.66 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 1 assignment used, quality = 0.00: HB2 CYS 49 + HE1 HIS 51 far 0 95 0 - 9.7-12.9 Violated in 20 structures by 7.10 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.68: HB3 HIS 51 + HE1 HIS 51 OK 68 81 100 85 4.7-5.3 5.3=62, 2043/258=37, 784/7.6=21, 2054/7.5=18 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 8.2-13.0 Violated in 20 structures by 0.31 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.88: QG GLU 53 + HE1 HIS 51 OK 88 90 100 98 2.3-4.0 2.5/259=57, 2.5/260=52, 3.3/64=46, 2092=45...(9) HG2 PRO 98 - HE1 HIS 51 far 0 85 0 - 7.1-16.7 HB3 GLN 64 - HE1 HIS 51 far 0 63 0 - 8.0-12.7 HG2 PRO 98 - HE1 HIS 351 far 0 85 0 - 8.5-82.0 QG GLU 53 - HE1 HIS 351 far 0 90 0 - 9.6-63.7 Violated in 2 structures by 0.01 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 1 out of 7 assignments used, quality = 0.70: HB2 GLU 53 + HE1 HIS 51 OK 70 78 93 97 2.6-5.9 2.5/258=74, 1.8/260=70, 3.0/64=59, 2582/1774=5 QB GLU 54 - HE1 HIS 51 far 2 78 3 - 5.7-8.9 QB GLU 54 - HE1 HIS 351 far 0 78 0 - 6.9-58.6 HB2 GLU 53 - HE1 HIS 351 far 0 78 0 - 8.8-83.3 HB3 PRO 98 - HE1 HIS 351 far 0 99 0 - 9.0-80.5 HB3 PRO 98 - HE1 HIS 51 far 0 99 0 - 9.5-18.5 HB3 GLU 60 - HE1 HIS 51 far 0 98 0 - 9.9-13.2 Violated in 15 structures by 0.54 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.93: HB3 GLU 53 + HE1 HIS 51 OK 93 99 95 99 2.3-4.8 1.8/259=84, 2.5/258=80, 3.0/64=65, 2050/5.3=34...(6) HB3 GLU 53 - HE1 HIS 351 far 0 99 0 - 9.9-83.9 Violated in 4 structures by 0.22 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.4 4.4=99, 1.8/263=82, ~81=48, 1714/267=43...(12) HB2 PHE 47 - QE PHE 50 far 14 93 15 - 3.3-8.9 Violated in 6 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 = 0.84: QB TYR 52 + QE PHE 50 OK 84 87 98 99 1.7-4.5 2.1/60=78, 2065=42, 1602/266=42, 2.5/2071=41...(14) HB3 TRP 72 - QE PHE 50 far 0 100 0 - 9.5-15.9 HB2 ASP 37 - QE PHE 350 far 0 68 0 - 10.0-38.4 Violated in 2 structures by 0.16 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=86, 1.8/261=72, 2011/272=46, ~81=44...(13) HB2 CYS 69 - QE PHE 50 far 0 89 0 - 6.5-11.2 HB3 ASP 37 - QE PHE 350 far 0 81 0 - 9.6-37.7 Violated in 20 structures by 0.20 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 9 assignments used, quality = 0.97: HB2 GLN 64 + QE PHE 50 OK 97 99 100 98 1.9-4.3 275/2.2=62, 1.8/265=47, ~276=45, 2330/71=42...(11) QG GLU 54 - QE PHE 350 far 0 68 0 - 5.7-38.1 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 7.2-11.6 HB VAL 119 - QE PHE 50 far 0 83 0 - 7.5-11.0 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 7.9-10.2 QG GLU 54 - QE PHE 50 far 0 68 0 - 8.1-10.2 HG2 PRO 97 - QE PHE 350 far 0 99 0 - 8.7-54.3 HB2 LEU 89 - QE PHE 50 far 0 73 0 - 9.1-12.0 HB VAL 119 - QE PHE 350 far 0 83 0 - 9.3-48.6 Violated in 4 structures by 0.05 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 96 98 100 98 2.3-4.4 1.8/264=73, 276/2.2=58, ~275=42, 2332/71=23...(11) QG GLU 53 + QE PHE 50 OK 58 100 65 90 3.2-6.0 2088/60=37, 801/797=30, 2090=28, 2084/2071=24...(9) HB2 GLU 60 - QE PHE 50 far 4 73 5 - 4.7-7.3 HB2 LEU 68 - QE PHE 50 far 2 95 3 - 2.4-9.5 QB GLU 67 - QE PHE 50 far 2 63 3 - 5.3-8.4 QG GLU 90 - QE PHE 350 far 0 97 0 - 6.8-34.9 QB GLN 71 - QE PHE 50 far 0 98 0 - 7.4-12.7 QG GLU 90 - QE PHE 50 far 0 97 0 - 8.5-11.9 Violated in 6 structures by 0.05 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 7 assignments used, quality = 0.95: QB ALA 61 + QE PHE 50 OK 95 96 100 99 1.8-2.8 2.1/71=57, 1667=56, 277/2.2=55, 244/60=47...(14) QB ARG 46 - QE PHE 50 far 0 85 0 - 5.7-10.4 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 6.4-20.3 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 7.7-11.2 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 7.7-49.8 HB2 LEU 93 - QE PHE 350 far 0 71 0 - 9.6-52.4 HG LEU 122 - QE PHE 50 far 0 60 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 95 + QE PHE 50 OK 100 100 100 100 1.7-4.1 1723=89, 278/2.2=86, 246/60=49, 1712/271=45...(18) QG ARG 66 - QE PHE 50 far 0 71 0 - 5.8-9.3 QB ALA 43 - QE PHE 50 far 0 99 0 - 6.4-12.9 QG ARG 48 - QE PHE 50 far 0 100 0 - 6.9-9.7 QB ALA 95 - QE PHE 350 far 0 100 0 - 9.4-30.0 Violated in 4 structures by 0.10 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 + QE PHE 350 far 0 98 0 - 7.1-30.3 QB ALA 55 + QE PHE 50 far 0 98 0 - 7.2-8.8 Violated in 20 structures by 4.23 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.71: QD1 LEU 68 + QE PHE 50 OK 71 100 73 98 1.6-6.4 279/2.2=86, 2511=39, 2009/263=35, 2013/4.4=35...(8) Violated in 15 structures by 1.04 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 65 + QE PHE 50 OK 100 100 100 100 2.2-5.4 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 97 3.9-7.8 2.1/269=74, ~279=54, ~2510=49, 283/2.2=24...(8) QG2 VAL 119 - QE PHE 50 far 2 98 3 - 5.5-8.9 QD2 LEU 87 - QE PHE 50 far 2 68 3 - 4.6-11.0 QG2 VAL 119 - QE PHE 350 far 0 98 0 - 7.7-23.4 QD2 LEU 87 - QE PHE 350 far 0 68 0 - 9.5-21.3 Violated in 13 structures by 0.33 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 2.6-4.5 284/2.2=79, 2.1/272=68, 1598/266=55, 2.1/270=54...(15) QD1 LEU 87 - QE PHE 50 far 0 89 0 - 6.3-10.7 QD2 LEU 89 - QE PHE 50 far 0 85 0 - 7.1-10.8 QD1 LEU 84 - QE PHE 50 far 0 89 0 - 8.7-12.9 QD2 LEU 45 - QE PHE 50 far 0 65 0 - 8.9-11.5 Violated in 3 structures by 0.07 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 1.9-3.7 281/2.2=87, 2.1/271=75, 2.1/270=57, ~284=51...(19) HG2 ARG 44 - QE PHE 50 far 0 100 0 - 8.5-14.1 Violated in 0 structures by 0.00 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.6 2.5=100 HB2 PHE 47 - QD PHE 50 poor 10 99 23 44 3.4-7.1 2484/279=14, 2359/281=11, 83/2.5=10, ~297=8...(7) QD ARG 46 - QD PHE 50 far 0 68 0 - 6.2-10.6 Violated in 0 structures by 0.00 A. Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 1 out of 4 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 - 6.5-10.4 HB3 ASP 37 - QD PHE 350 far 0 99 0 - 7.7-39.3 HD3 ARG 44 - QD PHE 50 far 0 76 0 - 9.3-13.0 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 11 assignments used, quality = 0.92: HB2 GLN 64 + QD PHE 50 OK 92 100 93 100 2.4-5.6 1.8/276=81, 264/2.2=75, 909/80=43, 786/75=35...(12) QG GLU 54 - QD PHE 350 far 2 83 3 - 4.6-36.5 HB VAL 119 - QD PHE 50 far 0 93 0 - 7.6-12.0 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 7.7-10.4 HG2 PRO 97 - QD PHE 50 far 0 100 0 - 8.7-12.3 QB GLN 107 - QD PHE 350 far 0 92 0 - 9.0-27.4 QG GLU 54 - QD PHE 50 far 0 83 0 - 9.4-11.9 HG2 PRO 97 - QD PHE 350 far 0 100 0 - 9.5-52.5 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 9.6-12.1 HB2 LEU 89 - QD PHE 50 far 0 87 0 - 9.6-11.6 HG2 PRO 58 - QD PHE 350 far 0 76 0 - 9.9-46.9 Violated in 6 structures by 0.41 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 1 out of 10 assignments used, quality = 0.90: HB3 GLN 64 + QD PHE 50 OK 90 100 93 98 2.9-5.7 1.8/275=70, ~264=47, 265/2.2=39, 4.0/80=38...(12) QG GLU 53 - QD PHE 50 far 9 90 10 - 4.7-7.5 HB2 LEU 68 - QD PHE 50 far 7 68 10 - 4.7-8.1 QG GLU 90 - QD PHE 350 far 2 100 3 - 5.1-35.5 QB GLU 67 - QD PHE 50 far 0 92 0 - 6.1-8.0 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 6.9-9.4 QG GLU 90 - QD PHE 50 far 0 100 0 - 7.6-10.5 QB GLN 71 - QD PHE 50 far 0 100 0 - 8.8-11.6 QB GLN 59 - QD PHE 50 far 0 65 0 - 9.0-10.2 QG GLU 53 - QD PHE 350 far 0 90 0 - 10.0-38.8 Violated in 14 structures by 0.47 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.95: QB ALA 61 + QD PHE 50 OK 95 96 100 99 2.5-4.6 266/2.2=76, 1598/284=44, ~71=39, ~2258=36...(14) QB ARG 46 - QD PHE 50 far 0 85 0 - 5.3-8.6 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 7.2-19.6 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 7.8-10.4 HB3 PRO 112 - QD PHE 350 far 0 100 0 - 8.2-49.1 HB2 LEU 93 - QD PHE 350 far 0 71 0 - 9.3-50.7 HG LEU 122 - QD PHE 50 far 0 60 0 - 9.9-16.6 Violated in 19 structures by 0.54 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.93: QB ALA 95 + QD PHE 50 OK 93 97 98 97 1.9-3.8 1722=52, 267/2.2=40, 1712/284=29, 1711/281=28...(18) QG ARG 48 - QD PHE 50 far 0 100 0 - 5.8-7.9 QG ARG 46 - QD PHE 50 far 0 71 0 - 6.0-10.0 QB ALA 43 - QD PHE 50 far 0 95 0 - 7.1-11.4 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.4-12.7 Violated in 7 structures by 0.18 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.86: QD1 LEU 68 + QD PHE 50 OK 86 100 90 95 2.3-5.2 2510=64, 269/2.2=44, 2013/2.5=30, 2009/2.5=28...(11) Violated in 15 structures by 0.60 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 1.7-2.8 2.1/284=59, 2403=51, 272/2.2=46, 2.1/283=43...(21) HG2 ARG 44 - QD PHE 50 far 0 100 0 - 8.0-12.2 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 6 assignments used, quality = 0.98: HG LEU 65 + QD PHE 50 OK 97 100 98 100 2.3-4.9 2.1/281=70, 2.1/284=65, 270/2.2=41, ~271=32...(16) QD2 LEU 68 + QD PHE 50 OK 41 99 43 97 3.4-6.7 2.1/279=75, ~269=33, ~2013=26, ~2009=25...(12) QD2 LEU 87 - QD PHE 50 far 0 68 0 - 5.4-9.9 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 6.1-9.8 QD2 LEU 87 - QD PHE 350 far 0 68 0 - 8.1-21.9 QG2 VAL 119 - QD PHE 350 far 0 98 0 - 8.9-22.5 Violated in 15 structures by 0.37 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 2.9-4.3 2.1/281=73, 271/2.2=56, 2396=50, 2.1/283=48...(21) QD1 LEU 87 - QD PHE 50 far 0 89 0 - 6.8-9.8 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 7.7-9.7 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 8.0-10.4 QD2 LEU 89 - QD PHE 350 far 0 85 0 - 9.1-21.8 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 9.3-12.5 Violated in 15 structures by 0.26 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.62: HA CYS 69 + HZ PHE 47 OK 51 98 53 99 4.3-7.6 3.0/86=68, ~311=50, ~91=48, 2554/294=34...(11) HB2 PHE 92 + HZ PHE 47 OK 23 100 25 92 3.5-7.5 1158/85=56, 6.3/87=35, ~308=29, 7.5/295=25...(8) HD2 ARG 66 - HZ PHE 47 far 4 87 5 - 5.8-11.3 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 9.4-11.2 Violated in 18 structures by 0.75 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 0 100 0 - 6.0-22.3 HG2 PRO 112 + HZ PHE 347 far 0 100 0 - 7.0-60.4 Violated in 20 structures by 4.24 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 6 assignments used, quality = 0.99: HB3 LEU 87 + HZ PHE 47 OK 90 98 95 96 1.8-4.5 3.0/296=53, 1.8/290=34, 1119/321=31, 314/2.2=26...(14) QB GLN 91 + HZ PHE 47 OK 89 93 100 95 1.8-4.0 2.5/295=50, 2.5/87=46, 3.4/85=38, 314/2.2=28...(11) HB3 LEU 87 - HZ PHE 347 far 0 98 0 - 7.1-64.1 QB GLN 91 - HZ PHE 347 far 0 93 0 - 7.8-48.4 Violated in 1 structures by 0.01 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 2 out of 5 assignments used, quality = 0.95: HB2 LEU 87 + HZ PHE 47 OK 84 92 93 99 1.9-5.7 3.0/296=64, 1.8/288=43, 4.4/321=37, 6.1/88=28...(14) HB VAL 88 + HZ PHE 47 OK 68 85 80 100 1.7-5.9 2.1/294=77, 2.1/293=77, 3.0/88=71, ~316=45...(14) HB2 LEU 87 - HZ PHE 347 far 0 92 0 - 8.5-64.2 HG3 GLU 60 - HZ PHE 47 far 0 96 0 - 9.7-14.9 HG2 GLU 41 - HZ PHE 347 far 0 68 0 - 9.9-59.3 Violated in 5 structures by 0.15 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.92: QD2 LEU 65 + HZ PHE 47 OK 92 100 93 100 2.1-5.6 319/2.2=69, 2404/3.8=58, 2.1/292=42, 3140/88=41...(16) HG2 ARG 44 - HZ PHE 47 far 15 100 15 - 3.9-10.5 HG2 ARG 44 - HZ PHE 347 far 0 100 0 - 9.6-61.8 QD2 LEU 65 - HZ PHE 347 far 0 100 0 - 9.6-39.0 Violated in 6 structures by 0.28 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 2 out of 10 assignments used, quality = 0.97: QD1 LEU 65 + HZ PHE 47 OK 88 98 90 100 1.7-5.7 2.1/291=68, 2398/3.8=47, 2397/2.2=43, ~319=40...(16) QD1 LEU 87 + HZ PHE 47 OK 72 76 95 99 2.0-5.4 2.1/296=76, 5.0/321=33, 3.1/288=33, 3.1/290=32...(17) QD1 LEU 84 - HZ PHE 47 far 2 76 3 - 5.3-8.7 QD2 LEU 89 - HZ PHE 47 far 2 71 3 - 5.2-8.2 HG LEU 73 - HZ PHE 47 far 0 60 0 - 6.7-10.8 QD1 LEU 87 - HZ PHE 347 far 0 76 0 - 6.9-35.4 HG LEU 73 - HZ PHE 347 far 0 60 0 - 8.7-60.8 QD2 LEU 89 - HZ PHE 347 far 0 71 0 - 9.4-32.3 Violated in 3 structures by 0.03 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 1 out of 9 assignments used, quality = 0.64: QG1 VAL 88 + HZ PHE 47 OK 64 76 85 100 2.3-5.3 2.1/294=70, 3.2/88=60, ~316=39, 3.9/321=36...(17) QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 6.4-9.8 QG1 VAL 77 - HZ PHE 347 far 0 65 0 - 9.0-35.0 HB3 LEU 96 - HZ PHE 47 far 0 97 0 - 9.4-14.1 QD2 LEU 118 - HZ PHE 47 far 0 92 0 - 9.7-14.7 QD1 LEU 118 - HZ PHE 47 far 0 100 0 - 9.9-15.4 QD1 LEU 93 - HZ PHE 347 far 0 100 0 - 9.9-34.3 Violated in 16 structures by 0.84 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.87: QG2 VAL 88 + HZ PHE 47 OK 87 92 95 100 2.7-4.9 2.1/293=68, 3.2/88=60, 3165/3.8=38, 3.9/321=36...(17) QG2 VAL 88 - HZ PHE 347 far 0 92 0 - 9.9-36.1 Violated in 15 structures by 0.35 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 9 assignments used, quality = 0.57: HG3 GLN 91 + HZ PHE 47 OK 57 63 100 92 2.6-5.2 4.0/87=48, 1155/85=41, 2.5/288=39, 3216/291=30...(7) HB3 LEU 62 - HZ PHE 47 far 2 99 3 - 5.5-11.4 HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 5.8-7.5 HG3 GLN 91 - HZ PHE 347 far 0 63 0 - 8.6-69.0 QG2 THR 56 - HZ PHE 347 far 0 73 0 - 8.8-38.4 HB3 LEU 89 - HZ PHE 347 far 0 68 0 - 9.0-60.5 QG2 THR 56 - HZ PHE 47 far 0 73 0 - 9.7-12.6 Violated in 7 structures by 0.13 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 1 out of 13 assignments used, quality = 0.85: HG LEU 87 + HZ PHE 47 OK 85 99 90 96 2.0-6.5 3.0/288=31, 3099=31, 3.0/290=30, 2.1/292=29...(15) QB ARG 48 - HZ PHE 47 far 11 85 13 - 5.0-8.1 HG3 PRO 112 - HZ PHE 47 far 6 83 8 - 4.5-23.5 HG LEU 84 - HZ PHE 47 far 2 89 3 - 4.2-10.2 HG LEU 86 - HZ PHE 47 far 0 100 0 - 5.5-9.4 QE MET 83 - HZ PHE 47 far 0 63 0 - 6.4-11.1 HB3 ARG 74 - HZ PHE 47 far 0 100 0 - 6.8-16.1 HG3 PRO 112 - HZ PHE 347 far 0 83 0 - 7.0-59.7 HG LEU 87 - HZ PHE 347 far 0 99 0 - 7.3-62.1 QB ARG 48 - HZ PHE 347 far 0 85 0 - 7.3-49.8 HB3 GLU 41 - HZ PHE 47 far 0 99 0 - 8.3-16.0 HB3 ARG 74 - HZ PHE 347 far 0 100 0 - 9.5-59.5 HG2 ARG 123 - HZ PHE 47 far 0 83 0 - 9.6-23.4 Violated in 16 structures by 0.74 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.7 2.4=100 HB2 PHE 50 + QD PHE 47 OK 54 81 90 75 1.9-5.0 2014/2404=29, 2013/306=19, 309/2.2=13, ~312=11...(12) QD ARG 46 - QD PHE 47 far 5 68 8 - 4.4-7.7 Violated in 0 structures by 0.00 A. Peak 298 from c13ar.peaks (3.05, 7.24, 132.05 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.7 2.4=100 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 5.4-8.2 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 5.6-10.2 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 4 assignments used, quality = 0.00: HB2 ASP 37 + QD PHE 347 far 2 99 3 - 4.4-41.4 QB TYR 52 + QD PHE 47 far 0 93 0 - 6.9-9.8 HB2 ASP 37 + QD PHE 47 far 0 99 0 - 9.0-16.6 HB2 ASP 120 + QD PHE 47 far 0 99 0 - 9.8-17.5 Violated in 20 structures by 4.23 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + QD PHE 47 far 0 100 0 - 7.4-21.0 HG2 PRO 112 + QD PHE 347 far 0 100 0 - 8.3-44.0 Violated in 20 structures by 5.11 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 10 assignments used, quality = 0.89: HB2 LEU 68 + QD PHE 47 OK 89 99 90 99 1.5-5.5 3.1/306=55, 1.8/2523=49, 2519=47, 3.1/2530=42...(17) HB3 GLN 64 - QD PHE 47 far 3 63 5 - 4.9-8.2 QG GLU 90 - QD PHE 347 far 2 60 3 - 3.9-30.4 QG GLU 90 - QD PHE 47 far 2 60 3 - 5.2-9.1 QB GLN 71 - QD PHE 47 far 0 63 0 - 5.4-8.4 HG3 MET 83 - QD PHE 47 far 0 85 0 - 6.6-12.0 QG GLU 53 - QD PHE 47 far 0 90 0 - 8.1-11.9 HG3 GLU 41 - QD PHE 347 far 0 68 0 - 8.5-45.2 HG2 PRO 98 - QD PHE 347 far 0 85 0 - 8.8-51.7 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 9.2-12.2 Violated in 8 structures by 0.36 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 1 out of 7 assignments used, quality = 0.97: HB3 LEU 65 + QD PHE 47 OK 97 97 100 100 1.4-4.2 315/2.2=77, 3.1/2404=68, 3.0/102=65, 3.1/2398=60...(21) HB3 LEU 86 - QD PHE 347 far 2 100 3 - 4.6-45.0 HB3 LEU 89 - QD PHE 347 far 0 99 0 - 6.0-42.0 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 6.7-10.7 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 6.8-9.7 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 8.4-9.9 Violated in 5 structures by 0.05 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 1.8-3.8 2404=88, 319/2.2=53, 2.1/2398=51, 3.1/302=42...(22) HG2 ARG 44 + QD PHE 47 OK 22 100 45 49 3.4-6.7 3.0/1837=25, 319/2.2=10, 6.9/103=7, ~3237=6...(7) QD2 LEU 65 - QD PHE 347 far 0 100 0 - 9.9-24.0 Violated in 1 structures by 0.01 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 65 + QD PHE 47 OK 97 100 98 100 1.8-5.4 2398=82, 2.1/2404=75, 3.1/302=52, 3.7/102=48...(21) QD1 LEU 87 + QD PHE 47 OK 52 89 70 84 1.7-6.3 318/2.2=30, 292/3.8=21, ~3090=19, 6.6/3165=18...(12) QD2 LEU 45 - QD PHE 47 far 10 65 15 - 4.5-6.9 QD1 LEU 87 - QD PHE 347 far 0 89 0 - 5.6-23.1 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 5.7-9.5 QD2 LEU 89 - QD PHE 347 far 0 85 0 - 7.3-17.2 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 7.4-9.4 Violated in 6 structures by 0.13 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.99: HG LEU 65 + QD PHE 47 OK 93 98 95 100 1.9-5.5 2.1/2404=69, 2.1/2398=58, 3.0/302=49, 317/2.2=40...(16) QD2 LEU 68 + QD PHE 47 OK 92 100 93 100 1.6-5.3 2.1/306=69, 2530=57, 3.1/301=55, 2508/2.4=50...(25) QG2 VAL 119 - QD PHE 47 far 0 92 0 - 8.1-12.8 Violated in 3 structures by 0.08 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 1.7-3.8 3.1/301=55, 2.1/2530=51, 3.1/2523=40, 1975/101=39...(21) QG1 VAL 119 - QD PHE 47 far 0 71 0 - 7.3-12.2 Violated in 1 structures by 0.00 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 66 + QD PHE 47 far 0 93 0 - 5.4-7.7 QB ALA 63 + QD PHE 47 far 0 63 0 - 7.4-8.7 QG ARG 74 + QD PHE 47 far 0 98 0 - 8.2-12.8 Violated in 20 structures by 2.37 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 2 out of 5 assignments used, quality = 0.96: 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 75 100 88 86 3.3-6.2 4.0/425=39, 2360/319=24, 3233/2397=22, 6.2/314=17...(10) HD3 ARG 66 - QE PHE 47 far 2 89 3 - 5.2-9.7 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.7-9.4 HB3 PHE 47 - QE PHE 347 far 0 83 0 - 9.9-49.1 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 3 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, 6.3/1994=25...(13) HB2 PHE 50 + QE PHE 47 OK 35 63 73 76 3.1-6.7 297/2.2=30, 2014/319=29, 1.8/312=25, 8.2/1994=15...(8) HD2 ARG 108 - QE PHE 47 far 0 90 0 - 9.1-23.1 Violated in 0 structures by 0.00 A. Peak 310 from c13ar.peaks (2.81, 7.37, 131.27 ppm; 4.49 A): 0 out of 4 assignments used, quality = 0.00: QB TYR 52 + QE PHE 47 far 2 65 3 - 5.9-9.1 HB2 ASP 37 + QE PHE 347 far 0 85 0 - 6.5-39.3 HB2 ASP 120 + QE PHE 47 far 0 99 0 - 8.0-16.5 HB2 ASP 37 + QE PHE 47 far 0 85 0 - 9.8-18.0 Violated in 20 structures by 3.40 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.89: HB3 CYS 69 + QE PHE 47 OK 89 93 98 98 1.8-5.0 986/91=46, 2542/2.2=41, 1.8/312=40, ~2547=35...(17) HG2 PRO 112 - QE PHE 47 far 0 93 0 - 5.8-20.2 HG2 PRO 112 - QE PHE 347 far 0 93 0 - 6.6-43.2 HB3 CYS 69 - QE PHE 347 far 0 93 0 - 8.4-47.4 HG2 GLN 59 - QE PHE 347 far 0 83 0 - 9.6-44.3 Violated in 13 structures by 0.40 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 3 out of 6 assignments used, quality = 0.98: HB2 CYS 69 + QE PHE 47 OK 95 100 95 100 1.8-5.5 1.8/311=78, 2547/2.2=50, 984/91=48, ~2542=36...(19) HB3 PHE 50 + QE PHE 47 OK 51 92 75 74 2.2-5.8 2011/319=36, ~297=19, 2010/2397=18, 1.8/309=18...(7) HD3 ARG 44 + QE PHE 47 OK 27 98 43 64 1.9-9.0 ~1837=32, 1833=11, 3.0/319=11, 1.8/1838=11...(9) HG2 MET 83 - QE PHE 47 far 0 100 0 - 6.8-11.5 HB2 CYS 69 - QE PHE 347 far 0 100 0 - 7.9-46.5 HD3 ARG 44 - QE PHE 347 far 0 98 0 - 9.7-43.9 Violated in 5 structures by 0.13 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 9 assignments used, quality = 0.00: QB ALA 61 + QE PHE 47 far 7 87 8 - 4.5-8.2 HB3 PRO 112 + QE PHE 47 far 5 100 5 - 4.3-20.1 QB ARG 46 + QE PHE 47 far 2 95 3 - 5.0-7.6 HB3 PRO 112 + QE PHE 347 far 0 100 0 - 5.8-43.3 HB2 ARG 74 + QE PHE 47 far 0 97 0 - 6.3-13.9 HB2 LEU 93 + QE PHE 47 far 0 85 0 - 6.8-10.4 HB2 LEU 93 + QE PHE 347 far 0 85 0 - 7.3-45.6 HB3 GLU 81 + QE PHE 47 far 0 63 0 - 9.3-13.4 QB ALA 61 + QE PHE 347 far 0 87 0 - 9.8-22.3 Violated in 20 structures by 1.48 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 7 assignments used, quality = 1.00: QB GLN 91 + QE PHE 47 OK 98 100 100 98 1.7-2.6 ~295=34, ~87=32, 288/2.2=32, 2.5/93=30...(16) HB3 LEU 87 + QE PHE 47 OK 90 100 98 93 1.8-4.3 288/2.2=33, ~296=32, ~290=24, 3.1/318=23...(13) HB3 LEU 87 - QE PHE 347 far 0 100 0 - 5.7-47.2 QB GLN 91 - QE PHE 347 far 0 100 0 - 6.7-31.8 HB3 MET 83 - QE PHE 47 far 0 78 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 9 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.5-3.8 302/2.2=63, 3.1/319=53, 3.0/317=41, 3.1/2397=35...(25) HB3 LEU 86 - QE PHE 47 far 0 100 0 - 5.5-9.1 HB3 LEU 86 - QE PHE 347 far 0 100 0 - 5.6-45.6 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 5.9-9.0 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 6.4-7.8 HB3 LEU 89 - QE PHE 347 far 0 99 0 - 6.5-42.5 HB3 LEU 65 - QE PHE 347 far 0 97 0 - 9.4-47.8 Violated in 7 structures by 0.13 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.97: QG2 VAL 88 + QE PHE 47 OK 97 97 100 100 2.2-4.5 3165/2.2=61, 3.2/95=54, 3164=52, ~293=43...(27) QG1 VAL 119 - QE PHE 47 far 0 99 0 - 5.5-11.2 QG2 VAL 88 - QE PHE 347 far 0 97 0 - 8.0-21.6 Violated in 4 structures by 0.06 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 2 out of 9 assignments used, quality = 0.87: HG LEU 65 + QE PHE 47 OK 78 78 100 100 1.6-4.4 2.1/319=60, 3.0/315=53, ~2404=41, 2.1/2397=39...(18) QD2 LEU 68 + QE PHE 47 OK 40 95 43 100 2.2-6.8 2530/2.2=47, ~306=41, 2508/4.4=31, ~301=29...(26) QG2 VAL 119 - QE PHE 47 far 0 63 0 - 6.3-12.0 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 6.7-9.5 QD1 LEU 93 - QE PHE 347 far 0 81 0 - 8.2-19.2 HG LEU 65 - QE PHE 347 far 0 78 0 - 9.2-48.1 QD1 LEU 118 - QE PHE 47 far 0 73 0 - 9.8-14.5 Violated in 3 structures by 0.05 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 2 out of 12 assignments used, quality = 0.99: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 2.1-4.2 2.1/319=63, 2398/2.2=60, 3.1/315=54, 2397=54...(28) QD1 LEU 87 + QE PHE 47 OK 71 76 95 98 2.1-5.0 ~296=42, 292/2.2=29, 3.1/314=27, 304/2.2=23...(26) QD1 LEU 84 - QE PHE 47 far 4 76 5 - 4.3-8.3 QD1 LEU 87 - QE PHE 347 far 2 76 3 - 5.2-21.5 HG LEU 73 - QE PHE 47 far 0 60 0 - 5.4-8.8 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 5.7-7.7 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 7.5-17.5 HG LEU 73 - QE PHE 347 far 0 60 0 - 8.1-44.4 QD1 LEU 65 - QE PHE 347 far 0 98 0 - 9.4-21.6 QD1 LEU 84 - QE PHE 347 far 0 76 0 - 9.9-21.9 Violated in 0 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 1.6-3.9 2405=70, 2404/2.2=66, 291/2.2=55, 3.1/315=48...(30) HG2 ARG 44 - QE PHE 47 poor 19 100 40 49 2.7-8.6 ~1837=20, 303/2.2=12, 3.9/1843=11, 3.0/312=8...(6) QD2 LEU 65 - QE PHE 347 far 0 100 0 - 8.6-23.4 HG2 ARG 44 - QE PHE 347 far 0 100 0 - 8.9-45.1 Violated in 2 structures by 0.02 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.98: H HIS 51 + HD2 HIS 51 OK 98 100 100 98 2.0-5.3 784/4.0=62, 782/4.0=61, 142=49, 5.9/69=33...(10) H THR 56 - HD2 HIS 51 far 0 100 0 - 6.7-10.5 H THR 56 - HD2 HIS 351 far 0 100 0 - 7.0-79.8 Violated in 14 structures by 0.51 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.99: H VAL 88 + HZ PHE 47 OK 99 99 100 100 2.3-4.6 3.0/88=84, 3.9/294=63, 3.9/293=63, ~95=45...(15) H GLU 113 - HZ PHE 47 far 0 73 0 - 7.0-20.9 H VAL 88 - HZ PHE 347 far 0 99 0 - 9.7-63.4 H GLU 113 - HZ PHE 347 far 0 73 0 - 9.9-56.5 Violated in 2 structures by 0.00 A. Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 1.8-3.7 137=86, 3.6/101=76, 743/2.4=68, 742/2.4=62...(13) H ALA 55 - QD PHE 347 far 0 95 0 - 8.5-49.2 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 4 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 75 97 100 77 4.3-4.3 4.3=35, 211/207=22, 325/2.5=19, 3089/204=13...(11) HE3 TRP 72 - HH2 TRP 372 far 5 97 5 - 3.1-62.8 HZ3 TRP 72 - HH2 TRP 372 far 2 100 3 - 3.8-64.2 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 HH2 TRP 72 - HZ3 TRP 372 far 5 100 5 - 3.8-64.2 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 8.1-14.1 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 7 assignments used, quality = 0.96: HH2 TRP 72 + HE3 TRP 72 OK 89 97 100 92 4.3-4.3 4.3=55, 207/211=31, 2.5/119=30, 204/3089=20...(11) HZ2 TRP 72 + HE3 TRP 72 OK 68 78 100 87 5.0-5.0 119=35, 2.5/323=30, 198/211=26, 119/2.5=22...(12) QE PHE 47 - HE3 TRP 72 poor 17 87 20 - 3.1-10.0 HH2 TRP 72 - HE3 TRP 372 far 7 97 8 - 3.1-62.8 HZ2 TRP 72 - HE3 TRP 372 far 4 78 5 - 3.5-63.0 H GLU 67 - HE3 TRP 72 far 0 100 0 - 7.9-13.2 QE PHE 47 - HE3 TRP 372 far 0 87 0 - 8.7-44.9 Violated in 20 structures by 0.54 A. Average quality of peak assignments : 0.874 Average number of used assignments : 1.320 Average rank of reference assignment: 1.003 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.88 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 14 2 10 HA ASP 337 4.934 2 0 3 HB2 ASP 337 2.792 2 0 4 HB3 ASP 337 2.639 2 0 4 HA PRO 338 4.521 1 0 5 HB2 PRO 338 2.267 2 0 5 HB3 PRO 338 2.079 3 0 5 QG PRO 338 2.045 8 0 5 QD PRO 338 3.927 5 0 8 H GLY 339 8.578 6 0 9 HA2 GLY 339 4.211 7 0 4 HA3 GLY 339 4.062 6 0 4 HA PRO 340 4.693 5 0 8 QB PRO 340 2.736 7 0 8 HG2 PRO 340 2.267 9 0 6 HG3 PRO 340 2.110 6 0 6 HD2 PRO 340 3.845 8 0 8 HD3 PRO 340 3.697 7 0 8 H GLU 341 7.963 15 0 12 HA GLU 341 4.466 4 0 6 HB2 GLU 341 2.051 2 0 6 HB3 GLU 341 1.796 5 0 6 HG2 GLU 341 2.316 0 0 6 HG3 GLU 341 2.194 1 0 6 H ALA 342 7.875 5 0 9 HA ALA 342 4.059 10 0 10 QB ALA 342 1.443 6 0 8 H ALA 343 7.858 10 0 7 HA ALA 343 4.047 12 0 7 QB ALA 343 1.609 13 0 11 H ARG 344 8.426 24 0 9 HA ARG 344 2.733 10 0 11 HB2 ARG 344 1.502 4 0 8 HB3 ARG 344 0.295 7 0 8 HG2 ARG 344 0.604 3 0 9 HG3 ARG 344 -0.750 7 0 9 HD2 ARG 344 3.183 8 0 6 HD3 ARG 344 2.608 11 0 6 HE ARG 344 8.632 8 0 4 H LEU 345 8.111 13 0 14 HA LEU 345 3.763 10 0 10 HB2 LEU 345 1.756 7 0 8 HB3 LEU 345 1.390 6 0 8 HG LEU 345 1.615 5 0 8 QD1 LEU 345 0.818 9 0 12 QD2 LEU 345 0.728 11 0 12 H ARG 346 7.543 8 0 13 HA ARG 346 3.980 4 0 7 QB ARG 346 1.924 5 0 7 QG ARG 346 1.647 1 0 4 QD ARG 346 3.254 8 0 9 H PHE 347 7.650 4 0 9 HA PHE 347 4.429 0 0 12 HB2 PHE 347 3.273 1 0 11 HB3 PHE 347 3.035 3 0 11 QD PHE 347 7.244 13 0 24 QE PHE 347 7.368 17 0 24 HZ PHE 347 7.180 15 0 9 H ARG 348 8.370 6 0 11 HA ARG 348 3.834 8 0 12 QB ARG 348 1.783 5 0 10 QG ARG 348 1.618 3 0 7 QD ARG 348 2.841 7 0 6 HE ARG 348 9.927 5 0 3 H CYS 349 8.028 5 0 8 HA CYS 349 4.529 1 0 4 HB2 CYS 349 3.081 2 0 4 HB3 CYS 349 2.883 2 0 4 H PHE 350 6.894 3 0 9 HA PHE 350 4.141 4 0 5 HB2 PHE 350 3.259 3 0 11 HB3 PHE 350 2.614 5 0 11 QD PHE 350 7.023 10 0 12 QE PHE 350 7.291 12 0 15 H HIS 351 7.725 4 0 5 HA HIS 351 4.724 0 0 7 HB2 HIS 351 2.961 7 0 5 HB3 HIS 351 2.874 6 0 5 HD2 HIS 351 7.036 3 0 4 HE1 HIS 351 8.158 6 0 3 H TYR 352 8.296 8 0 7 HA TYR 352 4.101 15 0 8 QB TYR 352 2.784 8 0 14 QD TYR 352 6.816 20 0 17 QE TYR 352 6.541 22 0 23 H GLU 353 8.449 7 0 10 HA GLU 353 4.233 11 0 7 HB2 GLU 353 1.973 5 0 10 HB3 GLU 353 1.791 9 0 10 QG GLU 353 2.152 16 0 10 H GLU 354 8.438 19 0 9 HA GLU 354 3.831 8 0 8 QB GLU 354 2.017 4 0 4 QG GLU 354 2.264 10 0 5 H ALA 355 8.401 9 0 11 HA ALA 355 4.279 8 0 3 QB ALA 355 1.433 8 0 7 H THR 356 7.716 8 0 10 HA THR 356 4.253 10 0 6 HB THR 356 4.290 6 0 8 QG2 THR 356 1.283 11 0 20 H GLY 357 7.616 12 0 9 HA2 GLY 357 4.423 3 0 10 HA3 GLY 357 4.208 2 0 10 HA PRO 358 4.609 5 0 11 HB2 PRO 358 2.393 13 0 17 HB3 PRO 358 2.074 11 0 17 HG2 PRO 358 2.261 9 0 10 HG3 PRO 358 2.195 4 0 10 HD2 PRO 358 4.091 9 0 12 HD3 PRO 358 3.815 11 0 12 H GLN 359 8.491 15 0 14 HA GLN 359 3.955 8 0 10 QB GLN 359 2.109 5 0 6 HG2 GLN 359 2.502 6 0 6 HG3 GLN 359 2.449 6 0 6 HE21 GLN 359 7.618 12 0 7 HE22 GLN 359 6.913 10 0 7 H GLU 360 8.578 9 0 9 HA GLU 360 4.223 6 0 11 HB2 GLU 360 2.125 10 0 9 HB3 GLU 360 2.004 2 0 9 HG2 GLU 360 2.406 0 0 10 HG3 GLU 360 2.354 0 0 10 H ALA 361 7.789 5 0 11 HA ALA 361 4.316 5 0 12 QB ALA 361 1.893 16 0 18 H LEU 362 8.120 12 0 11 HA LEU 362 3.781 4 0 17 HB2 LEU 362 1.753 7 0 12 HB3 LEU 362 1.314 5 0 12 HG LEU 362 1.393 7 0 12 QD1 LEU 362 0.481 13 0 25 QD2 LEU 362 0.286 16 0 25 H ALA 363 7.728 4 0 8 HA ALA 363 4.101 1 0 8 QB ALA 363 1.549 8 0 8 H GLN 364 8.129 3 0 12 HA GLN 364 4.120 2 0 8 HB2 GLN 364 2.283 2 0 12 HB3 GLN 364 2.140 0 0 12 HG2 GLN 364 2.726 4 0 14 HG3 GLN 364 2.482 1 0 14 HE21 GLN 364 7.652 5 0 10 HE22 GLN 364 6.870 5 0 10 H LEU 365 8.628 5 0 15 HA LEU 365 3.917 3 0 14 HB2 LEU 365 1.946 4 0 13 HB3 LEU 365 1.349 7 0 13 HG LEU 365 0.976 4 0 11 QD1 LEU 365 0.752 8 0 39 QD2 LEU 365 0.598 13 0 39 H ARG 366 8.675 2 0 14 HA ARG 366 3.800 12 0 9 QB ARG 366 1.861 4 0 12 QG ARG 366 1.591 3 0 13 HD2 ARG 366 3.089 6 0 4 HD3 ARG 366 3.038 5 0 4 H GLU 367 7.387 4 0 11 HA GLU 367 4.212 3 0 9 QB GLU 367 2.121 9 0 7 HG2 GLU 367 2.374 4 0 10 HG3 GLU 367 2.254 3 0 10 H LEU 368 8.514 11 0 13 HA LEU 368 4.067 4 0 14 HB2 LEU 368 2.162 4 0 11 HB3 LEU 368 1.515 5 0 11 HG LEU 368 2.039 9 0 8 QD1 LEU 368 1.047 8 0 20 QD2 LEU 368 0.967 6 0 20 H CYS 369 8.588 4 0 12 HA CYS 369 3.116 11 0 9 HB2 CYS 369 2.601 9 0 12 HB3 CYS 369 2.508 10 0 12 H ARG 370 7.962 4 0 11 HA ARG 370 3.616 4 0 13 QB ARG 370 1.978 3 0 9 HG2 ARG 370 1.745 2 0 7 HG3 ARG 370 1.528 3 0 7 HD2 ARG 370 3.228 2 0 5 HD3 ARG 370 3.164 1 0 5 H GLN 371 8.308 9 0 8 HA GLN 371 3.978 5 0 5 QB GLN 371 2.140 6 0 9 HG2 GLN 371 2.706 2 0 7 HG3 GLN 371 2.449 3 0 7 HE21 GLN 371 7.863 3 0 7 HE22 GLN 371 6.725 4 0 7 H TRP 372 7.345 10 0 11 HA TRP 372 4.888 2 0 5 HB2 TRP 372 3.321 7 0 8 HB3 TRP 372 2.763 7 0 8 HD1 TRP 372 7.177 15 0 7 HE3 TRP 372 7.113 10 0 3 HE1 TRP 372 10.324 15 0 4 HZ3 TRP 372 7.099 8 0 4 HZ2 TRP 372 7.364 17 0 8 HH2 TRP 372 7.397 13 0 8 H LEU 373 7.992 9 0 13 HA LEU 373 3.235 9 0 7 HB2 LEU 373 1.257 8 0 16 HB3 LEU 373 0.972 32 0 16 HG LEU 373 0.790 9 0 8 QD1 LEU 373 0.281 13 0 32 QD2 LEU 373 -0.640 15 0 32 H ARG 374 8.350 8 0 14 HA ARG 374 4.132 3 0 7 HB2 ARG 374 1.921 5 0 5 HB3 ARG 374 1.798 5 0 5 QG ARG 374 1.586 7 0 5 QD ARG 374 3.195 4 0 5 HA PRO 375 4.349 7 0 10 QB PRO 375 2.088 4 0 7 QG PRO 375 1.986 6 0 5 HD2 PRO 375 3.999 5 0 9 HD3 PRO 375 3.178 5 0 9 H GLU 376 9.829 8 0 12 HA GLU 376 4.193 2 0 5 QB GLU 376 1.990 3 0 5 HG2 GLU 376 2.387 3 0 7 HG3 GLU 376 2.284 3 0 7 H VAL 377 7.781 5 0 11 HA VAL 377 4.425 4 0 5 HB VAL 377 2.191 6 0 5 QG1 VAL 377 0.901 16 0 13 QG2 VAL 377 0.884 13 0 13 H ARG 378 8.027 9 0 12 HA ARG 378 4.631 6 0 6 HB2 ARG 378 1.703 9 0 10 HB3 ARG 378 1.528 8 0 10 HG2 ARG 378 1.769 11 0 9 HG3 ARG 378 1.479 8 0 9 HD2 ARG 378 3.063 17 0 5 HD3 ARG 378 2.772 10 0 5 H SER 379 8.542 12 0 9 HA SER 379 4.445 0 0 4 HB2 SER 379 4.445 1 0 8 HB3 SER 379 3.996 0 0 8 H LYS 380 9.093 2 0 12 HA LYS 380 3.790 1 0 9 HB2 LYS 380 1.873 2 0 9 HB3 LYS 380 1.498 1 0 9 HG2 LYS 380 1.622 1 0 8 HG3 LYS 380 1.168 1 0 8 QD LYS 380 1.742 3 0 9 HE2 LYS 380 3.081 1 0 7 HE3 LYS 380 2.984 1 0 7 H GLU 381 8.707 5 0 11 HA GLU 381 3.833 4 0 9 HB2 GLU 381 2.013 11 0 6 HB3 GLU 381 1.939 11 0 6 HG2 GLU 381 2.417 6 0 4 HG3 GLU 381 2.220 2 0 4 H GLN 382 7.849 9 0 10 HA GLN 382 3.952 10 0 7 QB GLN 382 1.998 3 0 7 QG GLN 382 2.445 8 0 5 H MET 383 8.241 15 0 11 HA MET 383 3.662 11 0 11 HB2 MET 383 2.220 11 0 14 HB3 MET 383 1.664 11 0 14 HG2 MET 383 2.595 8 0 12 HG3 MET 383 2.149 8 0 12 QE MET 383 1.774 14 0 15 H LEU 384 8.048 6 0 15 HA LEU 384 3.763 8 0 17 QB LEU 384 1.756 9 0 16 HG LEU 384 1.819 2 0 6 QD1 LEU 384 0.738 10 0 27 H GLU 385 7.872 11 0 11 HA GLU 385 4.073 5 0 10 QB GLU 385 2.122 6 0 10 HG2 GLU 385 2.390 7 0 7 HG3 GLU 385 2.259 5 0 7 H LEU 386 7.190 17 0 14 HA LEU 386 4.190 17 0 9 HB2 LEU 386 1.765 8 0 7 HB3 LEU 386 1.338 9 0 7 HG LEU 386 1.806 13 0 7 QD1 LEU 386 0.667 15 0 20 QD2 LEU 386 0.888 16 0 20 H LEU 387 7.569 13 0 17 HA LEU 387 4.495 5 0 11 HB2 LEU 387 2.327 10 0 13 HB3 LEU 387 1.690 5 0 13 HG LEU 387 1.809 9 0 15 QD1 LEU 387 0.738 13 0 23 QD2 LEU 387 0.999 13 0 23 H VAL 388 8.961 15 0 16 HA VAL 388 3.716 10 0 14 HB VAL 388 2.323 7 0 10 QG1 VAL 388 0.905 13 0 35 QG2 VAL 388 1.112 10 0 35 H LEU 389 8.509 22 0 12 HA LEU 389 3.935 11 0 15 HB2 LEU 389 2.266 8 0 9 HB3 LEU 389 1.333 8 0 9 HG LEU 389 1.732 6 0 5 QD1 LEU 389 0.814 16 0 11 QD2 LEU 389 0.736 16 0 11 H GLU 390 7.747 17 0 10 HA GLU 390 4.037 3 0 4 QB GLU 390 2.471 6 0 6 QG GLU 390 2.139 2 0 3 H GLN 391 7.918 13 0 9 HA GLN 391 3.969 10 0 10 QB GLN 391 1.685 4 0 18 HG2 GLN 391 1.838 7 0 13 HG3 GLN 391 1.279 7 0 13 HE21 GLN 391 6.673 7 0 7 HE22 GLN 391 6.443 4 0 7 H PHE 392 9.154 15 0 15 HA PHE 392 3.992 4 0 11 HB2 PHE 392 3.102 2 0 17 HB3 PHE 392 3.051 7 0 17 QD PHE 392 6.917 13 0 21 QE PHE 392 7.048 20 0 18 HZ PHE 392 6.891 12 0 13 H LEU 393 8.134 13 0 12 HA LEU 393 3.752 12 0 13 HB2 LEU 393 1.930 9 0 7 HB3 LEU 393 1.369 7 0 7 HG LEU 393 1.996 10 0 9 QD1 LEU 393 0.933 15 0 20 QD2 LEU 393 0.796 16 0 20 H GLY 394 7.775 16 0 10 HA2 GLY 394 3.788 5 0 4 HA3 GLY 394 3.757 5 0 4 H ALA 395 7.614 11 0 7 HA ALA 395 4.497 1 0 4 QB ALA 395 1.612 20 0 13 H LEU 396 6.934 13 0 12 HA LEU 396 4.066 15 0 10 HB2 LEU 396 1.544 10 0 17 HB3 LEU 396 0.918 11 0 17 HG LEU 396 1.874 8 0 11 QD1 LEU 396 0.540 20 0 33 QD2 LEU 396 -0.073 18 0 33 HA PRO 397 4.765 6 0 6 HB2 PRO 397 2.582 11 0 12 HB3 PRO 397 2.034 4 0 12 HG2 PRO 397 2.284 12 0 13 HG3 PRO 397 2.099 9 0 13 HD2 PRO 397 3.818 10 0 20 HD3 PRO 397 3.236 14 0 20 HA PRO 398 4.161 16 0 11 HB2 PRO 398 2.399 5 0 7 HB3 PRO 398 1.988 11 0 7 HG2 PRO 398 2.187 6 0 7 HG3 PRO 398 2.101 15 0 7 HD2 PRO 398 3.897 2 0 10 HD3 PRO 398 3.835 11 0 10 H GLU 399 9.547 8 0 13 HA GLU 399 4.151 13 0 5 QB GLU 399 2.045 8 0 7 QG GLU 399 2.338 12 0 10 H ILE 400 7.361 23 0 15 HA ILE 400 4.010 11 0 13 HB ILE 400 1.815 15 0 15 QG2 ILE 400 0.898 15 0 23 HG12 ILE 400 1.577 11 0 19 HG13 ILE 400 1.165 12 0 19 QD1 ILE 400 0.878 19 0 19 H GLN 401 8.498 22 0 17 HA GLN 401 3.561 14 0 13 HB2 GLN 401 2.056 14 0 9 HB3 GLN 401 1.950 14 0 9 HG2 GLN 401 2.374 16 0 12 HG3 GLN 401 2.052 14 0 12 HE21 GLN 401 7.621 14 0 7 HE22 GLN 401 6.714 12 0 7 H ALA 402 8.082 10 0 7 HA ALA 402 4.132 9 0 6 QB ALA 402 1.446 8 0 6 H ARG 403 7.356 21 0 10 HA ARG 403 4.182 13 0 8 HB2 ARG 403 1.995 6 0 12 HB3 ARG 403 1.916 10 0 12 HG2 ARG 403 1.833 12 0 9 HG3 ARG 403 1.744 12 0 9 QD ARG 403 3.244 8 0 7 H VAL 404 7.966 16 0 11 HA VAL 404 3.797 12 0 12 HB VAL 404 1.965 11 0 10 QQG VAL 404 0.870 16 0 31 H GLN 405 8.577 12 0 9 HA GLN 405 3.973 4 0 7 QB GLN 405 2.094 5 0 10 QG GLN 405 2.400 16 0 7 HE21 GLN 405 7.257 9 0 4 HE22 GLN 405 6.696 8 0 4 H GLY 406 8.067 7 0 5 QA GLY 406 3.951 10 0 3 H GLN 407 7.462 11 0 10 HA GLN 407 4.327 15 0 4 QB GLN 407 2.299 4 0 12 QG GLN 407 2.438 4 0 8 HE21 GLN 407 7.486 10 0 5 HE22 GLN 407 6.899 8 0 5 H ARG 408 8.017 12 0 11 HA ARG 408 4.315 16 0 8 HB2 ARG 408 1.764 4 0 6 HB3 ARG 408 1.710 3 0 6 QG ARG 408 1.528 8 0 6 HD2 ARG 408 3.271 5 0 5 HD3 ARG 408 3.145 5 0 5 HA PRO 409 4.462 5 0 8 HB2 PRO 409 1.990 12 0 16 HB3 PRO 409 1.886 6 0 16 HG2 PRO 409 2.105 6 0 13 HG3 PRO 409 1.749 4 0 13 HD2 PRO 409 3.661 9 0 13 HD3 PRO 409 3.599 9 0 13 H GLY 410 8.920 13 0 8 HA2 GLY 410 4.280 3 0 3 HA3 GLY 410 3.819 3 0 3 H SER 411 7.454 14 0 15 HA SER 411 5.020 3 0 5 HB2 SER 411 4.309 4 0 7 HB3 SER 411 3.993 5 0 7 HA PRO 412 3.979 16 0 10 HB2 PRO 412 2.097 14 0 11 HB3 PRO 412 1.908 9 0 11 HG2 PRO 412 2.536 14 0 6 HG3 PRO 412 1.822 12 0 6 HD2 PRO 412 4.133 8 0 10 HD3 PRO 412 3.806 9 0 10 H GLU 413 8.930 14 0 15 HA GLU 413 3.798 23 0 7 HB2 GLU 413 2.016 14 0 6 HB3 GLU 413 1.918 13 0 6 HG2 GLU 413 2.465 11 0 6 HG3 GLU 413 2.224 8 0 6 H GLU 414 7.829 8 0 14 HA GLU 414 4.087 12 0 7 QB GLU 414 2.113 10 0 11 HG2 GLU 414 2.390 6 0 8 HG3 GLU 414 2.270 8 0 8 H ALA 415 7.947 15 0 12 HA ALA 415 3.936 15 0 12 QB ALA 415 1.405 16 0 22 H ALA 416 8.507 22 0 10 HA ALA 416 3.924 14 0 11 QB ALA 416 1.247 17 0 13 H ALA 417 7.760 15 0 9 HA ALA 417 4.241 9 0 6 QB ALA 417 1.522 10 0 8 H LEU 418 7.833 12 0 11 HA LEU 418 4.192 7 0 10 HB2 LEU 418 2.120 6 0 7 HB3 LEU 418 1.466 6 0 7 HG LEU 418 1.934 9 0 12 QD1 LEU 418 0.930 15 0 26 QD2 LEU 418 0.913 13 0 26 H VAL 419 7.903 17 0 13 HA VAL 419 3.487 11 0 12 HB VAL 419 2.270 7 0 9 QG1 VAL 419 1.094 13 0 29 QG2 VAL 419 0.982 18 0 29 H ASP 420 8.391 11 0 9 HA ASP 420 4.562 2 0 9 HB2 ASP 420 2.804 8 0 7 HB3 ASP 420 2.719 8 0 7 H GLY 421 7.966 12 0 7 QA GLY 421 3.976 10 0 3 H LEU 422 7.645 13 0 11 HA LEU 422 4.310 7 0 8 HB2 LEU 422 1.848 9 0 10 HB3 LEU 422 1.569 7 0 10 HG LEU 422 1.934 10 0 11 QD1 LEU 422 0.867 10 0 24 QD2 LEU 422 0.866 14 0 24 H ARG 423 7.804 13 0 14 HA ARG 423 4.326 7 0 8 QB ARG 423 1.973 5 0 6 HG2 ARG 423 1.822 11 0 8 HG3 ARG 423 1.753 10 0 8 QD ARG 423 3.322 11 0 11 H ARG 424 8.002 6 0 9 HA ARG 424 4.366 4 0 5 HB2 ARG 424 1.897 6 0 5 HB3 ARG 424 1.799 2 0 5 QG ARG 424 1.680 3 0 6 QD ARG 424 3.221 3 0 3 H GLU 425 8.249 6 0 9 HA GLU 425 4.588 2 0 6 HB2 GLU 425 2.058 3 0 6 HB3 GLU 425 1.935 5 0 6 QG GLU 425 2.304 6 0 6 HA PRO 426 4.437 4 0 6 HB2 PRO 426 2.312 2 0 7 HB3 PRO 426 1.981 9 0 7 QG PRO 426 2.067 1 0 7 HD2 PRO 426 3.822 2 0 10 HD3 PRO 426 3.732 0 0 10 H GLY 427 8.491 1 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 : 5087 with assignment : 4813 without assignment : 274 with diagonal assignment : 500 Cross peaks: with off-diagonal assignment : 4313 with unique assignment : 2953 with short-range assignment |i-j|<=1: 2887 with medium-range assignment 1<|i-j|<5 : 779 with long-range assignment |i-j|>=5: 647 Comparison with reference assignment: Cross peaks with reference assignment : 634 with identical reference assignment : 436 with compatible reference assignment : 634 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 3679