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 = 0.24: QD2 LEU 73 + H LEU 373 OK 24 100 28 87 0.6-8.3 2.1/755=25, 6.9/2703=15, 1930/4.8=15, 1894/3.8=13...(22) QD2 LEU 73 - H LEU 73 far 15 100 15 - 3.4-5.0 Violated in 12 structures by 1.91 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 2.3-3.6 3.6=100 HA ARG 66 - H GLU 367 far 15 97 15 - 2.9-7.8 HA LEU 62 - H GLU 67 far 0 60 0 - 5.3-8.8 HA GLU 81 - H GLU 367 far 0 76 0 - 5.9-16.0 HA ARG 48 - H GLU 367 far 0 73 0 - 6.0-14.7 HA LEU 62 - H GLU 367 far 0 60 0 - 6.1-10.4 HA ARG 48 - H GLU 67 far 0 73 0 - 7.7-11.0 HA LYS 80 - H GLU 367 far 0 83 0 - 8.5-18.2 HA GLU 81 - H GLU 67 far 0 76 0 - 8.9-17.0 HA LYS 80 - H GLU 67 far 0 83 0 - 9.4-18.5 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.7-2.9 3.0=100 HA LEU 87 - H GLU 341 far 0 89 0 - 5.4-19.0 HA ALA 95 - H VAL 104 far 0 66 0 - 8.8-13.6 HA LEU 87 - H GLU 41 far 0 89 0 - 9.1-15.7 HA PRO 109 - H VAL 104 far 0 72 0 - 9.2-12.4 HA GLU 41 - H GLU 341 far 0 96 0 - 9.9-17.2 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 4 assignments used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.5 3.6=100 HA LEU 87 - H ALA 342 far 0 78 0 - 6.1-19.5 HA GLU 41 - H ALA 342 far 0 99 0 - 9.2-18.2 HA LEU 87 - H ALA 42 far 0 78 0 - 9.9-16.3 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 = 0.91: H ARG 44 + H ALA 43 OK 91 92 100 99 2.3-3.2 123=91, 716/2.9=60, 160/129=30, 579/4.6=22...(14) H ARG 44 - H ALA 343 far 0 92 0 - 8.9-14.2 Violated in 0 structures by 0.00 A. Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.2-2.8 124=91, 4.6/710=40, 4.8/709=30, 4.8/707=30...(17) H LEU 45 - H ARG 344 far 0 93 0 - 8.4-13.9 Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 1 out of 7 assignments used, quality = 0.99: H ALA 43 + H ARG 44 OK 99 99 100 99 2.3-3.2 121=91, 2.9/722=56, 129/128=30, 698/6.0=21...(13) HE21 GLN 71 - H ARG 44 far 2 100 3 - 3.6-9.3 H ALA 42 - H ARG 44 far 0 97 0 - 4.1-5.5 HE21 GLN 71 - H ARG 344 far 0 100 0 - 4.2-16.3 H ALA 42 - H ARG 344 far 0 97 0 - 8.4-16.6 H ALA 43 - H ARG 344 far 0 99 0 - 8.9-14.2 H GLU 85 - H ARG 344 far 0 99 0 - 9.2-18.9 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 = 0.97: H ARG 44 + H LEU 45 OK 97 98 100 99 2.2-2.8 122=78, 710/4.6=35, 709/4.8=26, 707/4.8=26...(17) H ARG 44 - H LEU 345 far 0 98 0 - 8.4-13.9 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 2.5-3.3 126=98, 665/685=49, 667/687=45, 663/3.6=32...(16) H ARG 46 - H LEU 345 far 0 99 0 - 6.9-16.0 H LEU 87 - H LEU 345 far 0 87 0 - 7.4-18.7 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 3 assignments used, quality = 0.99: H LEU 45 + H ARG 46 OK 99 100 100 100 2.5-3.3 125=86, 685/665=45, 687/667=41, 3.6/663=30...(15) H LEU 45 - H ARG 346 far 0 100 0 - 6.9-16.0 H GLN 64 - H ARG 346 far 0 78 0 - 9.9-20.2 Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 5.25 A increased from 4.42 A): 1 out of 2 assignments used, quality = 0.87: H ARG 44 + H ARG 46 OK 87 92 95 100 4.3-5.4 3.0/663=78, 4.6/126=74, 3.6/1576=48, 6.8/1955=37...(18) H ARG 44 - H ARG 346 far 0 92 0 - 7.1-15.3 Violated in 2 structures by 0.02 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.79: HA GLU 41 + H ARG 44 OK 79 99 90 88 3.0-4.2 129/123=42, 52/647=34, 130/124=32, 3.6/579=31...(7) HA LEU 87 - H ARG 344 far 2 78 3 - 3.4-15.8 HA GLU 41 - H ARG 344 far 0 99 0 - 5.9-15.5 HA LEU 87 - H ARG 44 far 0 78 0 - 6.2-13.6 HA ALA 95 - H GLU 54 far 0 53 0 - 7.6-20.7 Violated in 3 structures by 0.02 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.90: HA GLU 41 + H ALA 43 OK 90 92 100 98 3.3-3.6 160/121=65, 5.0/698=57, 5.3/740=43, 6.9=30...(8) HA LEU 87 - H ALA 343 far 0 93 0 - 5.2-17.5 HA GLU 41 - H ALA 343 far 0 92 0 - 6.5-17.3 HA LEU 87 - H ALA 43 far 0 93 0 - 8.4-15.2 Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 5.50 A increased from 4.44 A): 1 out of 4 assignments used, quality = 0.90: HA GLU 41 + H LEU 45 OK 90 100 95 95 4.0-5.6 160/124=82, 5.4/680=41, 650/7.8=29, 129/8.0=27 HA LEU 87 - H LEU 345 far 5 65 8 - 4.8-17.2 HA GLU 41 - H LEU 345 far 0 100 0 - 7.3-16.7 HA LEU 87 - H LEU 45 far 0 65 0 - 8.2-15.2 Violated in 3 structures by 0.04 A. Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 2.4-4.2 4.6=82, 2.4/674=81, 2.4/675=80, 101/3.0=75...(13) QD PHE 47 - H PHE 347 far 0 99 0 - 4.8-8.1 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 2.2-3.4 136=91, 4.1/674=44, 4.1/675=43, 4.3/131=36...(12) H ARG 48 - H PHE 347 far 0 99 0 - 5.3-11.8 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 2 assignments used, quality = 0.98: HA PHE 47 + H PHE 47 OK 98 98 100 100 2.7-2.9 3.0=100 HA PHE 47 - H PHE 347 far 0 98 0 - 4.8-12.0 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 1 out of 11 assignments used, quality = 0.80: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.4-3.6 3.6=100 HA ALA 42 - H ARG 44 far 10 80 13 - 3.8-5.2 HA LEU 68 - H ARG 44 far 4 72 5 - 3.6-7.6 HA LEU 68 - H ARG 344 far 0 72 0 - 5.6-14.4 HA ALA 43 - H ARG 344 far 0 80 0 - 6.4-15.3 HA2 GLY 39 - H ARG 44 far 0 78 0 - 7.2-9.1 HA GLU 90 - H ARG 344 far 0 69 0 - 7.3-19.1 HA LEU 96 - H GLU 354 far 0 95 0 - 7.3-10.5 HA GLU 90 - H ARG 44 far 0 69 0 - 7.7-18.9 HA ALA 42 - H ARG 344 far 0 80 0 - 8.7-16.1 HA LEU 96 - H GLU 54 far 0 95 0 - 9.6-19.0 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.95: H CYS 49 + H ARG 48 OK 95 96 100 99 2.2-3.2 138=96, 4.3/747=36, 5.3/744=24, 757/6.9=14...(8) H CYS 49 - H ARG 348 far 0 96 0 - 4.5-11.7 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 4 assignments used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.2-3.4 132=99, 674/4.1=47, 675/4.1=46, 131/4.3=38...(12) H PHE 47 - H ARG 348 far 0 100 0 - 5.3-11.8 HE21 GLN 64 - H ARG 348 far 0 100 0 - 7.0-20.6 HE21 GLN 64 - H ARG 48 far 0 100 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 1.6-3.7 4.3=100 QD PHE 47 - H ARG 348 far 2 99 3 - 3.0-8.1 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 2 assignments used, quality = 0.93: H ARG 48 + H CYS 49 OK 93 100 100 93 2.2-3.2 135=77, 747/4.3=31, 744/5.3=20, 6.9/757=12...(8) H ARG 48 - H CYS 349 far 0 100 0 - 4.5-11.7 Violated in 1 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.0-2.9 141=100, 4.4/761=32, 773/760=31, 770/3.6=30...(9) H PHE 50 - H CYS 349 far 0 100 0 - 3.7-10.3 HE22 GLN 64 - H CYS 349 far 0 78 0 - 5.2-20.3 HE22 GLN 64 - H CYS 49 far 0 78 0 - 8.2-14.0 QD PHE 92 - H CYS 349 far 0 71 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.67 A increased from 4.15 A): 1 out of 5 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.3-4.6 4.5=100 H ALA 63 - H PHE 350 far 0 100 0 - 5.8-16.7 H HIS 51 - H PHE 350 far 0 100 0 - 7.0-12.2 H ALA 63 - H PHE 50 far 0 100 0 - 8.7-12.6 H GLU 90 - H PHE 350 far 0 76 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: H CYS 49 + H PHE 50 OK 100 100 100 100 2.0-2.9 139=98, 761/4.4=32, 760/773=31, 3.6/770=29...(9) H CYS 49 - H PHE 350 far 0 100 0 - 3.7-10.3 Violated in 0 structures by 0.00 A. Peak 142 from n15no.peaks (7.03, 7.72, 126.92 ppm; 3.92 A): 2 out of 5 assignments used, quality = 1.00: QD PHE 50 + H HIS 51 OK 97 97 100 99 1.6-3.1 75=84, 81/796=71, 2.5/781=57, 2.2/76=38...(8) HD2 HIS 51 + H HIS 51 OK 95 100 100 95 1.9-3.2 320=71, 4.0/784=50, 69/796=49, 8.1/75=10...(7) QD PHE 50 - H HIS 351 far 0 97 0 - 4.2-9.3 QE PHE 92 - H HIS 351 far 0 92 0 - 7.3-12.7 HD2 HIS 51 - H HIS 351 far 0 100 0 - 8.1-13.4 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.75 A increased from 4.23 A): 1 out of 7 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.3-4.6 4.5=100 HE22 GLN 64 - H HIS 351 poor 18 78 23 - 4.2-19.5 HE22 GLN 64 - H HIS 51 far 0 78 0 - 4.9-10.3 H PHE 50 - H HIS 351 far 0 100 0 - 7.0-12.2 QD PHE 92 - H HIS 351 far 0 71 0 - 8.0-11.7 HZ PHE 92 - H HIS 351 far 0 100 0 - 9.2-15.1 QD PHE 92 - H HIS 51 far 0 71 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.8-2.9 3.0=100 HA HIS 51 - H HIS 351 far 0 100 0 - 4.8-13.7 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 3.0-3.6 3.6=100 HA CYS 49 - H PHE 350 far 3 100 3 - 1.8-11.5 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.7-2.9 3.0=100 HA CYS 49 - H CYS 349 far 2 99 3 - 1.8-11.2 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 61 + H ARG 348 far 0 99 0 - 8.2-16.9 HA ALA 61 + H ARG 48 far 0 99 0 - 9.6-12.3 Violated in 20 structures by 5.38 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 4.0-4.6 4.6=100 H HIS 51 - H TYR 352 far 0 100 0 - 5.9-14.0 H THR 56 - H TYR 352 far 0 95 0 - 6.0-20.1 H THR 56 - H TYR 52 far 0 95 0 - 7.0-9.0 H ALA 63 - H TYR 352 far 0 100 0 - 7.4-18.6 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.41 A increased from 4.15 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 3.8-4.2 2.1/791=94, 4.5=91, 41/2.9=73, 61/4.6=49...(11) QD TYR 52 - H TYR 352 far 0 92 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 2.8-3.4 61=98, 41/2073=74, 2088/2093=55, 62/4.6=44...(9) QD TYR 52 - H GLU 353 far 0 99 0 - 7.4-12.6 Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.89: HA HIS 51 + H TYR 52 OK 89 100 100 89 2.1-2.3 3.6=70, 3.0/790=39, 5.2/791=21, 6.7/149=11...(6) HA HIS 51 - H TYR 352 far 0 100 0 - 8.3-12.3 Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 5.35 A increased from 4.75 A): 2 out of 5 assignments used, quality = 0.89: QD PHE 50 + H TYR 52 OK 83 92 90 100 3.3-5.7 2070/2.9=63, 75/4.6=60, 5.9/151=59, ~262=56...(13) HD2 HIS 51 + H TYR 52 OK 37 100 38 100 4.9-5.9 4.0/790=79, 4.6/151=79, 5.9=73, 320/4.6=65...(8) QD PHE 50 - H TYR 352 far 2 92 3 - 4.9-10.8 HD2 HIS 51 - H TYR 352 far 0 100 0 - 6.8-16.3 QE PHE 92 - H TYR 352 far 0 97 0 - 6.9-11.0 Violated in 0 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 2.0-2.5 154=96, 1707/2.9=65, 813/3.6=37, 4.0/812=28...(10) H HIS 51 - H ALA 55 far 0 100 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 2.0-2.5 153=100, 2.9/1707=66, 3.6/813=38, 812/4.0=29...(10) H ASP 120 - H THR 356 far 0 97 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 2 out of 4 assignments used, quality = 0.95: HB THR 56 + H THR 56 OK 86 97 100 88 2.2-2.9 2119=44, 2.1/1773=25, ~704=20, 2103/814=20...(9) HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100 HA ALA 55 - H THR 56 far 0 100 0 - 3.4-3.6 HA THR 56 - H THR 356 far 0 65 0 - 9.2-17.1 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.89: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.9-2.9 2.9=100 HA GLU 53 - H ALA 55 far 3 60 5 - 3.4-4.5 HB THR 56 - H ALA 55 far 0 63 0 - 4.0-5.0 HA THR 56 - H ALA 55 far 0 98 0 - 4.6-5.1 HA THR 56 - H ALA 355 far 0 98 0 - 9.4-18.8 HA GLU 53 - H ALA 355 far 0 60 0 - 9.9-19.6 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 3 assignments used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-2.9 2.9=100 HA PRO 126 - H GLY 357 far 0 100 0 - 6.6-23.1 HA3 GLY 57 - H GLY 357 far 0 92 0 - 8.3-13.6 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 3 assignments used, quality = 0.98: H GLU 53 + H GLY 57 OK 95 98 98 99 2.0-4.8 2093/823=68, 1775/827=56, 2130/2.9=49, 5.6/2185=38...(10) H GLU 54 + H GLY 57 OK 57 100 60 95 4.0-6.6 3.0/2185=63, 4.8/823=53, 5.8/8151=30, 59/400=26...(7) H GLU 53 - H GLY 357 far 0 98 0 - 8.8-15.3 Violated in 0 structures by 0.00 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 4.03 A increased from 3.80 A): 1 out of 5 assignments used, quality = 0.67: HA GLU 41 + H ARG 44 OK 67 79 95 89 3.0-4.2 129/121=43, 3.6/579=36, 52/54=35, 130/124=32...(7) HA LEU 87 - H ARG 344 far 1 60 3 - 3.4-15.8 HA GLU 41 - H ARG 344 far 0 79 0 - 5.9-15.5 HA LEU 87 - H ARG 44 far 0 60 0 - 6.2-13.6 HA ALA 95 - H GLU 54 far 0 76 0 - 7.6-20.7 Violated in 2 structures by 0.01 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 5.50 A increased from 4.76 A): 2 out of 6 assignments used, quality = 0.80: H LEU 62 + H GLN 59 OK 72 97 75 100 4.1-6.1 2215/2.9=88, 881/3.2=76, 173/162=67, 1661/8135=67...(12) H LEU 93 + H GLN 59 OK 27 100 45 60 3.3-13.1 1173/8218=31, 4.6/164=17, 439/163=8, 4.5/162=7...(7) H LEU 62 - H GLN 359 far 2 97 3 - 5.5-8.7 H LEU 93 - H GLN 359 far 0 100 0 - 7.0-10.2 H GLN 64 - H GLN 59 far 0 100 0 - 7.6-10.1 H GLN 64 - H GLN 359 far 0 100 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.75 A increased from 4.23 A): 1 out of 5 assignments used, quality = 0.90: H ALA 61 + H GLN 59 OK 90 98 93 99 3.6-4.9 172/4.7=65, 872/3.5=64, 2.9/1672=50, 891/3.2=47...(14) H GLY 94 - H GLN 59 poor 12 76 50 31 3.2-14.1 4.5/161=11, 4.7/163=10, 7.8/164=6, 1181/3358=5...(6) H GLY 94 - H GLN 359 far 0 76 0 - 5.2-9.8 H ALA 61 - H GLN 359 far 0 98 0 - 5.5-9.0 H ARG 123 - H GLN 359 far 0 99 0 - 8.0-13.1 Violated in 2 structures by 0.02 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 2 out of 11 assignments used, quality = 0.99: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 0.8-2.5 165=80, 3.9/837=71, 850/8135=69, 3.5/835=55...(16) H ALA 95 + H GLN 59 OK 23 95 50 50 3.0-13.4 447/482=13, 1113/3358=8, 6.3/3367=8, 439/161=7...(10) HE21 GLN 101 - H GLN 59 far 2 99 3 - 4.4-14.0 HE21 GLN 59 - H GLN 359 far 0 98 0 - 4.8-6.6 H ALA 95 - H GLN 359 far 0 95 0 - 6.0-8.7 H GLY 57 - H GLN 59 far 0 97 0 - 6.4-7.5 HE21 GLN 101 - H GLN 359 far 0 99 0 - 7.0-11.6 HE21 GLN 64 - H GLN 59 far 0 71 0 - 7.7-9.7 H LEU 122 - H GLN 359 far 0 87 0 - 8.4-12.7 HE21 GLN 64 - H GLN 359 far 0 71 0 - 8.9-14.2 H GLY 57 - H GLN 359 far 0 97 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.99: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 1.5-2.5 3.9/837=73, 1.7/165=73, 856/8135=69, 8254/3.9=67...(19) QD PHE 92 + H GLN 59 OK 43 99 48 91 3.5-11.5 145/839=54, 147/8218=35, 152/3.2=19, 108/2.9=13...(16) H LEU 96 - H GLN 59 poor 17 97 30 60 2.5-13.9 2162/834=16, 1188/3358=15, 3.0/3367=14, 3.8/3365=14...(9) QD PHE 92 - H GLN 359 far 2 99 3 - 4.2-6.2 HE22 GLN 59 - H GLN 359 far 0 97 0 - 5.0-7.4 H LEU 96 - H GLN 359 far 0 97 0 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 2 out of 9 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 0.8-2.5 163=63, 837/3.9=63, 167/1.7=49, 835/3.5=48...(16) H ALA 116 + HE21 GLN 359 OK 21 97 23 98 4.0-6.1 2.9/850=73, ~856=47, ~3892=30, 3.0/844=27...(10) H ALA 116 - HE21 GLN 59 far 2 97 3 - 4.4-9.0 H GLN 59 - HE21 GLN 359 far 0 100 0 - 4.8-6.6 H GLN 101 - HE21 GLN 59 far 0 100 0 - 5.4-16.5 H GLN 101 - HE21 GLN 359 far 0 100 0 - 7.1-11.6 H GLY 127 - HE21 GLN 359 far 0 100 0 - 8.6-23.5 H LEU 89 - HE21 GLN 59 far 0 95 0 - 8.8-16.7 H LEU 89 - HE21 GLN 359 far 0 95 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 101 - HE22 GLN 59 far 0 100 0 - 3.4-13.2 HE21 GLN 59 - HE22 GLN 359 far 0 100 0 - 4.1-6.6 H ALA 95 - HE22 GLN 59 far 0 99 0 - 4.2-13.2 H ALA 95 - HE22 GLN 359 far 0 99 0 - 6.2-9.3 HE21 GLN 101 - HE22 GLN 359 far 0 100 0 - 6.5-10.6 H LEU 122 - HE22 GLN 359 far 0 71 0 - 7.1-11.4 H GLY 57 - HE22 GLN 59 far 0 100 0 - 7.4-8.8 H GLY 57 - HE22 GLN 359 far 0 100 0 - 8.8-12.9 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 8 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.5-2.5 165/1.7=68, 837/3.9=67, 2.9/867=61, 3.9/8254=57...(20) H ALA 116 + HE22 GLN 359 OK 50 97 53 99 3.0-5.7 2.9/856=75, ~850=52, ~1658=47, 3.0/3892=46...(13) H ALA 116 - HE22 GLN 59 far 2 97 3 - 4.4-8.9 H GLN 59 - HE22 GLN 359 far 0 100 0 - 5.0-7.4 H GLN 101 - HE22 GLN 59 far 0 100 0 - 5.7-16.3 H GLN 101 - HE22 GLN 359 far 0 100 0 - 6.9-11.2 H GLY 127 - HE22 GLN 359 far 0 100 0 - 8.3-22.4 H LEU 89 - HE22 GLN 59 far 0 95 0 - 9.2-16.7 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 6 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 2.9-10.6 H LEU 96 - HE21 GLN 59 far 0 100 0 - 3.3-13.5 QD PHE 92 - HE21 GLN 359 far 0 92 0 - 3.9-7.8 HE22 GLN 59 - HE21 GLN 359 far 0 85 0 - 4.1-6.6 H LEU 96 - HE21 GLN 359 far 0 100 0 - 5.8-9.2 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 3 assignments used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 2.9-3.6 3.5=100 HA PRO 58 - H GLN 359 far 0 100 0 - 5.5-9.8 HA GLU 125 - H GLN 359 far 0 83 0 - 10.0-19.8 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 0 out of 3 assignments used, quality = 0.00: HA3 GLY 57 + H GLN 59 far 2 92 3 - 4.6-6.1 HA3 GLY 57 + H GLN 359 far 0 92 0 - 8.8-10.9 HA PRO 126 + H GLN 359 far 0 100 0 - 9.6-22.5 Violated in 20 structures by 1.08 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 5.20 A increased from 4.38 A): 1 out of 7 assignments used, quality = 0.85: H LEU 62 + H GLU 60 OK 85 95 90 100 4.1-5.4 175=93, 177/174=89, 2215/3.6=76, 881/2212=65...(13) H LEU 62 - H GLU 360 far 5 95 5 - 4.9-8.4 H LEU 93 - H GLU 60 far 0 65 0 - 5.5-15.2 H GLN 64 - H GLU 60 far 0 78 0 - 5.8-8.2 H GLN 64 - H GLU 360 far 0 78 0 - 8.3-10.4 H LEU 93 - H GLU 360 far 0 65 0 - 9.6-12.2 H ALA 102 - H GLU 60 far 0 71 0 - 9.8-22.1 Violated in 3 structures by 0.04 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 5 assignments used, quality = 0.97: H ALA 61 + H GLU 60 OK 97 99 100 99 2.9-3.1 174=87, 4.1/862=33, 4.1/2250=30, 2.9/1671=22...(10) H ALA 61 - H GLU 360 far 0 99 0 - 4.2-7.7 H GLY 94 - H GLU 60 far 0 78 0 - 5.2-16.3 H GLY 94 - H GLU 360 far 0 78 0 - 8.8-11.9 H ARG 123 - H GLU 360 far 0 99 0 - 9.0-16.3 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 6 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 1.7-2.6 177=100, 882/2.9=44, 4.4/8217=24, 175/172=23...(14) H GLN 64 - H ALA 61 far 0 100 0 - 4.2-5.7 H LEU 62 - H ALA 361 far 0 100 0 - 4.5-6.0 H LEU 93 - H ALA 61 far 0 98 0 - 4.6-13.3 H GLN 64 - H ALA 361 far 0 100 0 - 6.5-9.0 H LEU 93 - H ALA 361 far 0 98 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.9-3.1 172=99, 862/4.1=36, 2250/4.1=34, 1671/2.9=24...(10) H GLU 60 - H ALA 361 far 0 100 0 - 4.2-7.7 Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 5.15 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.88: H GLU 60 + H LEU 62 OK 88 98 90 100 4.1-5.4 172/177=91, 171=90, 3.6/2215=78, 2212/881=66...(13) H GLU 60 - H LEU 362 far 5 98 5 - 4.9-8.4 Violated in 4 structures by 0.05 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.36 A increased from 3.16 A): 1 out of 9 assignments used, quality = 0.85: H ALA 63 + H LEU 62 OK 85 100 93 92 2.8-3.5 4.6=38, 899/4.0=31, 901/4.0=24, 904/4.4=24...(13) H ALA 63 - H LEU 362 far 0 100 0 - 3.9-7.6 H GLU 90 - H LEU 62 far 0 90 0 - 4.7-13.1 H GLU 90 - H LEU 362 far 0 90 0 - 6.5-10.8 H HIS 51 - H LEU 62 far 0 99 0 - 7.3-11.5 H ALA 117 - H LEU 362 far 0 60 0 - 7.4-12.0 H HIS 51 - H LEU 362 far 0 99 0 - 8.0-15.3 H ALA 117 - H LEU 62 far 0 60 0 - 9.4-13.5 H THR 56 - H LEU 62 far 0 92 0 - 9.8-12.5 Violated in 3 structures by 0.02 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.98: H ALA 61 + H LEU 62 OK 98 100 100 98 1.7-2.6 173=84, 2.9/882=40, 8217/4.4=21, 172/175=20...(14) H GLY 94 - H LEU 62 far 0 92 0 - 3.9-12.8 H ALA 61 - H LEU 362 far 0 100 0 - 4.5-6.0 H GLY 94 - H LEU 362 far 0 92 0 - 5.9-9.5 Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 0 out of 4 assignments used, quality = 0.00: H ALA 61 + H ALA 63 far 0 99 0 - 3.6-4.7 H ALA 61 + H ALA 363 far 0 99 0 - 4.6-8.8 H GLY 94 + H ALA 63 far 0 78 0 - 6.0-15.4 H GLY 94 + H ALA 363 far 0 78 0 - 8.3-12.2 Violated in 20 structures by 0.71 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 1 out of 6 assignments used, quality = 0.85: H GLN 64 + H ALA 63 OK 85 99 93 92 1.6-3.0 180=69, 911/900=43, 201/202=18, 907/895=18...(11) H LEU 62 - H ALA 63 far 12 100 13 - 2.8-3.5 H LEU 62 - H ALA 363 far 0 100 0 - 3.9-7.6 H GLN 64 - H ALA 363 far 0 99 0 - 4.7-9.7 H LEU 93 - H ALA 63 far 0 97 0 - 6.8-13.4 H LEU 93 - H ALA 363 far 0 97 0 - 8.9-11.5 Violated in 5 structures by 0.02 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 1 out of 7 assignments used, quality = 0.98: H ALA 63 + H GLN 64 OK 98 99 100 100 1.6-3.0 179=98, 900/911=54, 202/201=28, 895/907=24...(15) H ALA 63 - H GLN 364 far 0 99 0 - 4.7-9.7 H HIS 51 - H GLN 364 far 0 97 0 - 5.9-17.4 H GLU 90 - H GLN 64 far 0 97 0 - 6.2-13.9 H GLU 90 - H GLN 364 far 0 97 0 - 7.3-12.6 H HIS 51 - H GLN 64 far 0 97 0 - 8.7-10.2 H ALA 117 - H GLN 364 far 0 73 0 - 9.5-16.4 Violated in 0 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 1 out of 5 assignments used, quality = 0.82: H LEU 65 + H GLN 64 OK 82 83 100 99 2.1-3.1 201=75, 2348/2347=33, 4.3/909=33, 202/179=26...(18) H ARG 66 - H GLN 64 far 0 65 0 - 3.9-6.2 H LEU 65 - H GLN 364 far 0 83 0 - 4.2-8.6 H ARG 66 - H GLN 364 far 0 65 0 - 5.2-9.2 HE ARG 44 - H GLN 64 far 0 90 0 - 8.5-18.8 Violated in 0 structures by 0.00 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 H PHE 50 - HE21 GLN 364 far 0 68 0 - 3.5-17.9 H PHE 50 - HE21 GLN 64 far 0 68 0 - 6.9-11.4 HZ PHE 92 - HE21 GLN 364 far 0 76 0 - 7.7-12.8 HZ PHE 92 - HE21 GLN 64 far 0 76 0 - 8.4-17.9 HE22 GLN 64 - HE21 GLN 364 far 0 100 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 H PHE 47 - HE22 GLN 364 far 0 99 0 - 9.0-21.3 HE21 GLN 64 - HE22 GLN 364 far 0 99 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 0 out of 3 assignments used, quality = 0.00: HB THR 56 + HE22 GLN 64 far 0 97 0 - 5.4-8.3 HA THR 56 + HE22 GLN 64 far 0 65 0 - 6.1-9.7 HB THR 56 + HE22 GLN 364 far 0 97 0 - 9.1-18.5 Violated in 20 structures by 2.22 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.65 A increased from 4.38 A): 1 out of 5 assignments used, quality = 0.55: HA ALA 61 + HE21 GLN 64 OK 55 63 88 99 1.2-5.6 2349/3.5=65, 2329/912=60, 2332/915=52, 2330/4.6=41...(10) HB THR 56 - HE21 GLN 64 far 0 100 0 - 5.3-8.2 HA ALA 61 - HE21 GLN 364 far 0 63 0 - 6.0-11.4 HB THR 56 - HE21 GLN 364 far 0 100 0 - 9.4-17.2 HA ALA 55 - HE21 GLN 64 far 0 98 0 - 9.7-13.5 Violated in 3 structures by 0.10 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 5.14 A increased from 4.57 A): 2 out of 6 assignments used, quality = 0.88: QD PHE 92 + H LEU 362 OK 78 96 85 96 2.3-6.5 2.2/187=48, 1852/3.0=42, 147/4.8=35, 2298/5.2=25...(19) QD PHE 92 + H LEU 62 OK 46 96 50 96 0.7-9.8 147/4.4=30, 2.2/187=26, 1852/3.0=25, 2298/884=25...(24) H LEU 96 - H LEU 62 far 12 100 13 - 4.7-13.9 HE22 GLN 59 - H LEU 62 far 2 90 3 - 4.8-8.0 HE22 GLN 59 - H LEU 362 far 0 90 0 - 6.8-9.9 H LEU 96 - H LEU 362 far 0 100 0 - 7.5-11.7 Violated in 4 structures by 0.10 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 5.24 A increased from 4.66 A): 2 out of 4 assignments used, quality = 0.92: QE PHE 92 + H LEU 362 OK 85 99 88 99 1.9-6.4 2.2/186=50, 162/1661=43, 111/2215=36, 158/3.6=36...(17) QE PHE 92 + H LEU 62 OK 46 99 50 93 2.2-9.6 2.2/186=29, 166/4.4=29, 132=20, ~1852=19...(21) HD2 HIS 51 - H LEU 62 far 0 83 0 - 9.6-12.8 HD2 HIS 51 - H LEU 362 far 0 83 0 - 10.0-16.3 Violated in 3 structures by 0.08 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 5.14 A increased from 4.57 A): 1 out of 8 assignments used, quality = 0.92: H GLN 64 + HE21 GLN 64 OK 92 100 93 100 3.3-5.4 2339/912=88, 2351/3.5=85, 909/4.6=72, 388/1.7=71...(13) H LEU 62 - HE21 GLN 64 far 2 97 3 - 4.1-7.3 H LEU 93 - HE21 GLN 64 far 0 100 0 - 6.3-18.1 H LEU 62 - HE21 GLN 364 far 0 97 0 - 7.0-10.6 H GLN 64 - HE21 GLN 364 far 0 100 0 - 8.0-11.2 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 9.0-12.0 HE1 HIS 51 - HE21 GLN 364 far 0 65 0 - 9.1-22.1 H LEU 93 - HE21 GLN 364 far 0 100 0 - 10.0-15.3 Violated in 2 structures by 0.02 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 6 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 HE21 GLN 71 - HE22 GLN 371 far 2 99 3 - 1.9-15.0 H ALA 43 - HE22 GLN 71 far 0 96 0 - 4.9-9.6 H ALA 43 - HE22 GLN 371 far 0 96 0 - 7.0-18.8 H ALA 42 - HE22 GLN 371 far 0 100 0 - 7.1-21.3 H ALA 42 - HE22 GLN 71 far 0 100 0 - 7.5-12.2 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 4 assignments used, quality = 0.00: HD2 PRO 75 + HE22 GLN 371 far 0 92 0 - 5.3-16.5 HA GLU 90 + HE22 GLN 71 far 0 76 0 - 7.3-21.7 HD2 PRO 75 + HE22 GLN 71 far 0 92 0 - 7.7-15.3 HA GLU 90 + HE22 GLN 371 far 0 76 0 - 8.2-21.7 Violated in 20 structures by 5.78 A. Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 71 - HE21 GLN 371 far 3 100 3 - 1.9-15.0 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 6 assignments used, quality = 0.00: HA ALA 43 - HE21 GLN 71 poor 6 57 35 32 2.4-7.9 1582/282=24, 2.1/1654=9 HD2 PRO 75 - HE21 GLN 371 far 2 87 3 - 4.6-15.4 HA ALA 43 - HE21 GLN 371 far 0 57 0 - 5.7-17.3 HD2 PRO 75 - HE21 GLN 71 far 0 87 0 - 7.3-13.9 HA GLU 90 - HE21 GLN 71 far 0 83 0 - 8.6-20.7 HA GLU 90 - HE21 GLN 371 far 0 83 0 - 9.1-20.8 Violated in 12 structures by 1.06 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.92: H TRP 72 + H GLN 71 OK 92 100 93 100 2.4-3.5 225=99, 3.9/275=44, 5.1/271=24, 5.1/272=22...(9) HZ2 TRP 72 - H GLN 371 far 16 93 18 - 1.7-13.0 H TRP 72 - H GLN 371 far 2 100 3 - 2.8-11.0 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 4.7-7.4 QE PHE 47 - H GLN 71 far 0 87 0 - 6.5-11.3 QE PHE 47 - H GLN 371 far 0 87 0 - 6.9-12.3 Violated in 3 structures by 0.05 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 4.31 A increased from 3.63 A): 1 out of 4 assignments used, quality = 0.93: H CYS 69 + H ARG 70 OK 93 96 98 99 2.3-4.4 198=90, 986/4.7=48, 4.0/2551=46, 6.0/989=35...(13) H CYS 69 - H ARG 370 far 5 96 5 - 4.0-8.7 H LEU 65 - H ARG 70 far 0 63 0 - 7.3-10.7 H LEU 65 - H ARG 370 far 0 63 0 - 7.6-12.8 Violated in 1 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.29 A): 2 out of 8 assignments used, quality = 0.39: HH2 TRP 72 + H ARG 70 OK 24 90 43 62 2.4-6.3 4.3/136=33, 200/4.7=25, 2549/4.7=14, 205/990=10 HZ2 TRP 72 + H ARG 370 OK 20 89 45 51 2.2-9.7 139/6.9=18, 5.0/136=9, 188/4.7=9, 199/198=8...(10) HZ2 TRP 72 - H ARG 70 far 13 89 15 - 3.1-5.7 HH2 TRP 72 - H ARG 370 poor 12 90 45 29 1.6-9.4 4.3/136=11, 200/4.7=8, 2602/2597=4, 2549/4.7=4...(6) H GLU 67 - H ARG 370 far 2 99 3 - 4.0-9.5 H GLU 67 - H ARG 70 far 2 99 3 - 4.0-6.4 QE PHE 47 - H ARG 70 far 0 95 0 - 4.6-9.5 QE PHE 47 - H ARG 370 far 0 95 0 - 5.8-10.2 Violated in 10 structures by 0.71 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 67 + H ARG 70 far 12 97 13 - 3.8-7.0 HA GLU 67 + H ARG 370 far 5 97 5 - 2.1-10.4 HA LEU 86 + H ARG 370 far 0 96 0 - 7.6-13.6 HA LEU 86 + H ARG 70 far 0 96 0 - 8.1-13.3 HA GLU 76 + H ARG 370 far 0 98 0 - 8.1-15.2 HA GLU 76 + H ARG 70 far 0 98 0 - 9.3-14.1 Violated in 17 structures by 1.37 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.3-2.9 3.0=100 HA ARG 70 - H ARG 370 far 10 99 10 - 1.7-7.1 Violated in 0 structures by 0.00 A. Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 4.18 A increased from 3.72 A): 1 out of 6 assignments used, quality = 0.86: H ARG 70 + H CYS 69 OK 86 95 93 99 2.3-4.4 194=83, 4.7/986=48, 4.7/984=44, 989/6.0=30...(13) H ARG 70 - H CYS 369 far 2 95 3 - 4.0-8.7 H LEU 73 - H CYS 69 far 0 89 0 - 5.4-9.3 H LEU 73 - H CYS 369 far 0 89 0 - 8.2-10.8 H GLU 41 - H CYS 69 far 0 96 0 - 8.5-12.2 H GLU 41 - H CYS 369 far 0 96 0 - 9.7-16.8 Violated in 6 structures by 0.03 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 4.13 A increased from 3.89 A): 2 out of 8 assignments used, quality = 0.94: H GLU 67 + H CYS 69 OK 92 99 95 97 2.3-4.5 963/959=57, 3.6/8158=46, 956/4.7=36, 3.3/987=26...(14) HZ2 TRP 72 + H CYS 369 OK 23 89 35 75 1.9-11.3 139/3.6=37, 2531/5.1=30, 138/6.9=17, 195/194=15...(7) HH2 TRP 72 - H CYS 369 far 16 90 18 - 2.9-11.8 HZ2 TRP 72 - H CYS 69 poor 15 89 25 69 3.8-6.3 2538/2.9=32, 186/2552=28, 188/4.0=28, 2520/4.1=12 QE PHE 47 - H CYS 69 far 14 95 15 - 3.3-7.4 H GLU 67 - H CYS 369 far 7 99 8 - 1.6-9.8 QE PHE 47 - H CYS 369 far 5 95 5 - 3.9-9.0 HH2 TRP 72 - H CYS 69 far 0 90 0 - 4.5-7.7 Violated in 1 structures by 0.02 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.34: QD PHE 47 + H CYS 69 OK 34 90 38 99 2.4-6.0 96=87, 301/4.1=51, 2511/2515=45, 305/4.7=42...(6) QD PHE 47 - H CYS 369 far 7 90 8 - 4.0-8.7 Violated in 15 structures by 0.66 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 100 2.1-3.1 181=83, 2347/2348=39, 909/4.3=35, 180/202=34...(18) H LEU 62 - H LEU 65 far 0 93 0 - 4.1-6.3 H GLN 64 - H LEU 365 far 0 100 0 - 4.2-8.6 H LEU 62 - H LEU 365 far 0 93 0 - 5.9-8.0 H LEU 93 - H LEU 65 far 0 100 0 - 7.6-12.8 H LEU 93 - H LEU 365 far 0 100 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 202 from n15no.peaks (7.74, 8.63, 120.45 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.84: H ALA 63 + H LEU 65 OK 84 93 90 100 2.9-5.0 180/201=78, 3.6/203=54, 2.9/934=48, 895/2340=39...(17) H ALA 63 - H LEU 365 poor 19 93 20 - 4.1-9.7 H GLU 90 - H LEU 65 far 0 100 0 - 5.0-12.6 H GLU 90 - H LEU 365 far 0 100 0 - 6.0-10.9 H HIS 51 - H LEU 365 far 0 89 0 - 8.0-15.9 H HIS 51 - H LEU 65 far 0 89 0 - 8.4-11.3 Violated in 4 structures by 0.05 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 4.67 A increased from 3.93 A): 1 out of 8 assignments used, quality = 0.89: HA LEU 62 + H LEU 65 OK 89 92 98 100 3.1-4.6 2293=78, 3.6/202=61, 3.9/938=44, 5.0/934=35...(16) HA ARG 66 - H LEU 65 far 10 100 10 - 4.6-6.2 HA ARG 66 - H LEU 365 far 2 100 3 - 4.6-8.7 HA LEU 62 - H LEU 365 far 2 92 3 - 4.1-7.1 HA3 GLY 94 - H LEU 65 far 0 99 0 - 7.3-16.6 HA3 GLY 94 - H LEU 365 far 0 99 0 - 7.5-13.5 HA GLU 113 - H LEU 365 far 0 100 0 - 8.2-12.6 HA GLU 113 - H LEU 65 far 0 100 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 8 assignments used, quality = 0.99: HA GLN 64 + H LEU 65 OK 99 99 100 100 2.8-3.6 3.6=100 HA ALA 63 + H LEU 65 OK 43 97 45 99 3.6-5.5 3.6/201=60, 3.0/202=50, 2.1/934=42, 4.8/203=32...(16) HA ALA 63 - H LEU 365 lone 4 97 48 10 1.5-10.5 2.1/934=8 HA GLN 64 - H LEU 365 far 0 99 0 - 4.4-9.2 HA PHE 50 - H LEU 365 far 0 60 0 - 6.3-14.4 HA PHE 50 - H LEU 65 far 0 60 0 - 7.4-9.5 HA TYR 52 - H LEU 365 far 0 97 0 - 10.0-15.7 HA TYR 52 - H LEU 65 far 0 97 0 - 10.0-12.5 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 2.5-2.9 3.0=100 HA LEU 65 - H LEU 365 far 17 99 18 - 1.6-8.8 HA LEU 89 - H LEU 365 far 0 97 0 - 6.5-11.4 HA LEU 89 - H LEU 65 far 0 97 0 - 6.8-12.4 HA ALA 116 - H LEU 365 far 0 100 0 - 9.1-15.1 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 5.50 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.79: HA ALA 61 + H LEU 65 OK 79 90 88 100 3.3-5.8 2332/2348=87, 3665=84, 2349/2352=68, 2329/2340=66...(12) HA ALA 61 - H LEU 365 far 0 90 0 - 5.7-8.6 Violated in 6 structures by 0.07 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.31 A): 0 out of 8 assignments used, quality = 0.00: H GLN 64 + H ARG 66 far 12 100 13 - 3.9-6.2 H GLN 64 + H ARG 366 far 0 100 0 - 5.2-9.2 H LEU 62 + H ARG 66 far 0 93 0 - 6.2-8.0 H LEU 62 + H ARG 366 far 0 93 0 - 7.2-9.5 H LEU 93 + H ARG 66 far 0 100 0 - 7.8-13.3 H LEU 93 + H ARG 366 far 0 100 0 - 8.1-12.3 H LEU 45 + H ARG 366 far 0 76 0 - 8.3-16.8 H LEU 45 + H ARG 66 far 0 76 0 - 9.2-14.3 Violated in 17 structures by 0.52 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.77 A increased from 3.35 A): 1 out of 8 assignments used, quality = 0.90: H GLU 67 + H ARG 66 OK 90 100 90 100 2.3-4.0 210=96, 3.8/941=57, 4.5/942=27, 954/4.2=24...(16) QE PHE 47 - H ARG 66 poor 19 83 23 - 2.8-7.4 QE PHE 47 - H ARG 366 poor 17 83 40 52 1.9-9.9 315/4.4=11, 2405/5.0=10, 318/5.0=9, 2387/3.6=7...(11) H GLU 67 - H ARG 366 far 7 100 8 - 2.4-8.5 HH2 TRP 72 - H ARG 366 far 0 98 0 - 5.1-11.6 HZ2 TRP 72 - H ARG 366 far 0 73 0 - 5.2-12.2 HZ2 TRP 72 - H ARG 66 far 0 73 0 - 5.3-10.2 HH2 TRP 72 - H ARG 66 far 0 98 0 - 5.9-11.6 Violated in 5 structures by 0.03 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.81 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.91: H ARG 66 + H GLU 67 OK 91 99 93 99 2.3-4.0 209=83, 941/3.8=57, 942/4.5=28, 4.2/954=24...(15) H ARG 66 - H GLU 367 far 7 99 8 - 2.4-8.5 Violated in 4 structures by 0.02 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 1 out of 11 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.3-2.9 3.0=100 HA ARG 66 - H ARG 366 far 2 100 3 - 3.4-7.2 HA LEU 62 - H ARG 66 far 0 92 0 - 3.8-6.3 HA LEU 62 - H ARG 366 far 0 92 0 - 5.1-7.7 HD3 PRO 112 - H ARG 366 far 0 97 0 - 8.2-14.2 HD3 PRO 112 - H ARG 66 far 0 97 0 - 8.6-13.6 HA3 GLY 94 - H ARG 366 far 0 99 0 - 8.8-15.1 HA GLU 113 - H ARG 366 far 0 100 0 - 8.9-13.1 HA LYS 80 - H ARG 366 far 0 99 0 - 9.2-18.7 HA3 GLY 94 - H ARG 66 far 0 99 0 - 9.2-17.2 HA LYS 80 - H ARG 66 far 0 99 0 - 9.3-17.5 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 7 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 2.8-3.6 3.6=100 HA LEU 65 - H ARG 366 poor 13 93 23 64 2.0-9.0 4.0/946=17, 3.0/943=14, 4.0/947=13, 8298/5.0=10...(12) HA LEU 89 - H ARG 66 far 0 100 0 - 5.5-11.7 HA LEU 89 - H ARG 366 far 0 100 0 - 6.5-11.8 HA GLN 82 - H ARG 366 far 0 81 0 - 8.2-18.1 HA GLN 59 - H ARG 66 far 0 73 0 - 8.8-10.9 HA GLN 59 - H ARG 366 far 0 73 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 3.72 A): 0 out of 7 assignments used, quality = 0.00: HA GLN 64 + H ARG 66 far 5 90 5 - 3.5-6.7 HA ALA 63 + H ARG 66 far 0 100 0 - 4.1-6.3 HA ALA 63 + H ARG 366 far 0 100 0 - 4.2-10.5 HA GLN 64 + H ARG 366 far 0 90 0 - 4.5-9.9 HD2 PRO 112 + H ARG 66 far 0 60 0 - 8.9-14.3 HD2 PRO 112 + H ARG 366 far 0 60 0 - 9.5-13.9 HA ARG 74 + H ARG 366 far 0 63 0 - 9.6-16.0 Violated in 18 structures by 0.52 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 0 out of 7 assignments used, quality = 0.00: HA GLN 64 + H GLU 367 far 2 99 3 - 3.2-11.9 HA GLN 64 + H GLU 67 far 2 99 3 - 3.8-7.5 HA ALA 63 + H GLU 67 far 0 97 0 - 4.1-8.5 HA ALA 63 + H GLU 367 far 0 97 0 - 4.7-13.3 HA PHE 50 + H GLU 367 far 0 60 0 - 7.2-15.6 HA ARG 74 + H GLU 367 far 0 83 0 - 8.5-14.8 HA PHE 50 + H GLU 67 far 0 60 0 - 9.1-12.5 Violated in 19 structures by 1.04 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.6-2.9 3.0=100 HA GLU 67 - H GLU 367 far 9 89 10 - 1.9-10.1 HA LEU 86 - H GLU 367 far 0 100 0 - 7.4-14.4 HA LEU 86 - H GLU 67 far 0 100 0 - 8.8-15.1 HA GLU 60 - H GLU 67 far 0 63 0 - 9.4-14.4 Violated in 0 structures by 0.00 A. Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.68 A increased from 3.47 A): 1 out of 4 assignments used, quality = 0.75: H LEU 68 + H GLU 67 OK 75 85 90 98 2.1-3.9 963=80, 973/3.3=51, 2477/950=32, 4.5/956=30...(11) H LEU 68 - H GLU 367 far 2 85 3 - 3.3-9.9 H LEU 89 - H GLU 367 far 0 73 0 - 6.6-11.7 H LEU 89 - H GLU 67 far 0 73 0 - 7.9-11.9 Violated in 4 structures by 0.03 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.5-2.9 2.9=100 HA CYS 69 - H CYS 369 far 5 97 5 - 3.1-9.7 HB2 PHE 92 - H CYS 69 far 0 73 0 - 9.8-16.7 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 2.4-2.9 2.9=100 HD2 PRO 75 - H GLN 371 far 7 99 8 - 2.4-11.1 HA GLN 71 - H GLN 371 far 2 95 3 - 2.5-11.8 HD2 PRO 75 - H GLN 71 far 0 99 0 - 4.6-10.0 HB3 SER 79 - H GLN 371 far 0 100 0 - 8.7-19.1 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.40 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 67 + H GLN 71 far 7 89 8 - 3.9-7.3 HA GLU 67 + H GLN 371 far 2 89 3 - 4.4-13.0 HA GLU 76 + H GLN 71 far 0 100 0 - 7.8-14.8 HA GLU 76 + H GLN 371 far 0 100 0 - 7.9-16.1 HA LEU 86 + H GLN 371 far 0 100 0 - 9.4-17.1 Violated in 17 structures by 1.38 A. Peak 221 from n15no.peaks (3.62, 8.31, 118.84 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + H GLN 71 OK 99 99 100 100 2.9-3.6 3.6=100 HA ARG 70 - H GLN 371 far 7 99 8 - 2.9-9.3 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.68 A increased from 3.46 A): 1 out of 6 assignments used, quality = 0.85: H ARG 70 + H GLN 71 OK 85 95 93 97 1.6-3.9 3.3/276=57, 4.6=53, 2607/5.0=25, 2603/5.0=24...(14) H ARG 70 - H GLN 371 far 5 95 5 - 1.4-8.7 H LEU 73 - H GLN 71 far 0 89 0 - 3.9-5.9 H LEU 73 - H GLN 371 far 0 89 0 - 4.1-10.8 H GLU 41 - H GLN 371 far 0 96 0 - 6.9-18.0 H GLU 41 - H GLN 71 far 0 96 0 - 8.7-11.6 Violated in 3 structures by 0.01 A. Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 2.3-3.0 224=100, 3453/3.2=60, 243/4.3=49, 454/453=47...(16) H ARG 103 - H GLU 99 far 0 98 0 - 5.3-7.0 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: H GLU 99 + H ILE 100 OK 99 100 100 99 2.3-3.0 223=74, 3.2/3453=50, 1192/243=40, 453/454=37...(16) H GLU 99 - H ARG 103 far 0 99 0 - 5.3-7.0 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 = 0.86: H GLN 71 + H TRP 72 OK 86 99 88 99 2.4-3.5 193=94, 275/3.9=42, 271/5.1=23, 272/5.1=21...(9) H GLN 71 - H TRP 372 far 2 99 3 - 2.8-11.0 H TYR 52 - H ILE 400 far 0 73 0 - 8.9-12.1 Violated in 4 structures by 0.07 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 2 out of 16 assignments used, quality = 0.97: H VAL 104 + H ARG 103 OK 86 88 100 98 2.3-3.0 486=70, 3.6/239=36, 3569/3568=26, 3567/3566=21...(17) H LEU 73 + H TRP 72 OK 81 93 98 89 1.5-2.7 315=66, 4.6/228=23, 3.0/1853=13, 4.6/291=12...(11) H ARG 70 - H TRP 372 far 2 90 3 - 3.0-9.8 H ARG 70 - H TRP 72 far 0 90 0 - 3.4-5.1 H LEU 73 - H TRP 372 far 0 93 0 - 3.6-9.3 H ARG 124 - H ILE 100 far 0 60 0 - 4.6-12.4 H VAL 104 - H ILE 100 far 0 83 0 - 5.3-6.2 H ARG 124 - H ARG 103 far 0 65 0 - 5.7-12.4 H GLY 121 - H ARG 103 far 0 88 0 - 6.1-10.2 H GLY 121 - H ARG 403 far 0 88 0 - 6.3-21.9 H GLU 41 - H TRP 72 far 0 92 0 - 6.7-9.9 H ARG 124 - H ARG 403 far 0 65 0 - 6.8-26.4 H GLY 121 - H ILE 100 far 0 83 0 - 7.7-10.6 H ARG 124 - H ILE 400 far 0 60 0 - 7.7-24.7 H GLY 121 - H ILE 400 far 0 83 0 - 8.1-21.3 H GLU 41 - H TRP 372 far 0 92 0 - 9.0-17.1 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 2 assignments used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.6-2.9 3.0=100 HA TRP 72 - H TRP 372 far 3 100 3 - 3.9-12.0 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.65 A increased from 3.43 A): 1 out of 7 assignments used, quality = 0.93: HB3 TRP 72 + H TRP 72 OK 93 100 98 95 2.2-3.7 2640=82, 4.6/315=36, 2642/4.6=22, 220/5.4=22...(9) HB3 TRP 72 - H TRP 372 far 2 100 3 - 2.0-12.7 QB TYR 52 - H ILE 400 far 0 75 0 - 6.4-8.7 HD3 ARG 78 - H TRP 72 far 0 100 0 - 7.3-16.8 HD3 ARG 78 - H TRP 372 far 0 100 0 - 8.4-17.3 QB TYR 52 - H ARG 403 far 0 80 0 - 9.2-12.6 HB2 ASP 37 - H TRP 72 far 0 71 0 - 9.9-16.3 Violated in 3 structures by 0.02 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 4.20 A increased from 3.36 A): 1 out of 6 assignments used, quality = 1.00: HB2 TRP 72 + H TRP 72 OK 100 100 100 100 3.1-4.2 3.9=100 HB2 TRP 72 - H TRP 372 far 2 100 3 - 3.3-13.3 QD ARG 123 - H ARG 403 far 0 94 0 - 4.9-21.2 QD ARG 123 - H ILE 100 far 0 90 0 - 4.9-7.6 QD ARG 123 - H ILE 400 far 0 90 0 - 6.6-19.3 QD ARG 123 - H ARG 103 far 0 94 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 1 out of 6 assignments used, quality = 0.96: H ALA 102 + H ARG 103 OK 96 98 100 98 2.2-2.8 458=81, 2.9/242=52, 1211/5.4=17, ~3558=14...(16) H ALA 102 - H ILE 100 far 0 96 0 - 3.7-4.6 H GLY 106 - H ARG 103 far 0 99 0 - 4.1-5.6 H LEU 84 - H TRP 372 far 0 63 0 - 5.9-13.9 H LEU 84 - H TRP 72 far 0 63 0 - 7.6-12.4 H GLY 106 - H ILE 100 far 0 97 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 1 out of 13 assignments used, quality = 0.94: H GLN 101 + H ILE 100 OK 94 95 100 99 1.8-2.4 454=84, 474/3.0=34, 3494/3495=23, 3493/237=22...(19) H GLN 101 - H ARG 103 far 0 92 0 - 3.6-4.4 H LEU 68 - H TRP 72 far 0 90 0 - 6.5-9.7 H GLY 127 - H ARG 103 far 0 79 0 - 7.1-21.4 H LEU 68 - H TRP 372 far 0 90 0 - 7.5-13.0 H GLY 127 - H ILE 100 far 0 83 0 - 7.6-19.2 H GLN 59 - H ILE 100 far 0 83 0 - 8.1-17.8 H GLN 59 - H ILE 400 far 0 83 0 - 8.7-11.9 H GLY 127 - H ARG 403 far 0 79 0 - 8.7-32.3 H LEU 89 - H TRP 372 far 0 90 0 - 8.8-16.9 H ALA 116 - H ARG 403 far 0 98 0 - 9.5-17.0 H GLN 59 - H ARG 103 far 0 79 0 - 9.7-19.5 H GLY 127 - H ILE 400 far 0 83 0 - 9.9-31.2 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 3.13 A increased from 2.95 A): 3 out of 35 assignments used, quality = 0.91: QG2 ILE 100 + H ILE 100 OK 85 98 88 100 2.0-3.4 1674=51, 422/3.0=49, 2.1/3495=45, 3.2/233=41...(19) QD1 ILE 100 + H ILE 100 OK 26 97 28 100 2.6-3.8 2.1/233=54, 2.1/237=53, 3488=49, 3.0/1674=36...(21) QQG VAL 104 + H ARG 103 OK 20 81 25 98 3.1-3.8 726/486=50, 1211/458=32, 4.5/239=29, 3.5/495=24...(18) ?HB3 LEU 73 - H TRP 372 far 11 89 13 - 1.4-8.4 QD1 LEU 122 - H ILE 100 far 8 78 10 - 2.9-6.7 QD1 LEU 122 - H ARG 103 far 6 75 8 - 2.0-5.2 ?HB3 LEU 73 - H TRP 72 far 2 89 3 - 3.2-4.2 QD2 LEU 122 - H ILE 100 far 2 76 3 - 3.2-8.7 QG1 VAL 77 - H TRP 72 far 0 83 0 - 3.3-8.1 QG2 VAL 77 - H TRP 72 far 0 89 0 - 3.4-9.3 QG1 VAL 77 - H TRP 372 far 0 83 0 - 3.6-8.9 QD2 LEU 122 - H ARG 103 far 0 73 0 - 3.7-6.5 QG2 VAL 77 - H TRP 372 far 0 89 0 - 3.8-11.0 QG2 ILE 100 - H ARG 103 far 0 96 0 - 3.9-5.5 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.1-5.2 HB3 LEU 96 - H ILE 100 far 0 60 0 - 4.2-7.5 QD1 ILE 100 - H ARG 103 far 0 94 0 - 4.3-6.6 QD2 LEU 86 - H TRP 372 far 0 90 0 - 4.6-11.8 QD2 LEU 86 - H TRP 72 far 0 90 0 - 6.2-10.4 QD2 LEU 118 - H ARG 103 far 0 70 0 - 6.6-8.9 HB3 LEU 96 - H ARG 103 far 0 57 0 - 6.6-9.9 QD2 LEU 118 - H ARG 403 far 0 70 0 - 6.7-12.8 QG2 ILE 100 - H ARG 403 far 0 96 0 - 7.8-16.9 QG1 VAL 88 - H TRP 372 far 0 77 0 - 7.9-13.6 QD1 ILE 100 - H ILE 400 far 0 97 0 - 8.0-14.4 QD2 LEU 118 - H ILE 100 far 0 73 0 - 8.2-10.8 QD1 ILE 100 - H ARG 403 far 0 94 0 - 8.3-16.4 QD1 LEU 122 - H ARG 403 far 0 75 0 - 8.6-16.6 QQG VAL 104 - H ARG 403 far 0 81 0 - 8.9-10.8 QG2 ILE 100 - H ILE 400 far 0 98 0 - 8.9-15.1 QD2 LEU 122 - H ARG 403 far 0 73 0 - 9.2-18.9 QQG VAL 104 - H ILE 400 far 0 85 0 - 9.4-11.6 QD2 LEU 118 - H ILE 400 far 0 73 0 - 9.7-13.7 QG1 VAL 88 - H TRP 72 far 0 77 0 - 9.8-13.6 QD1 LEU 122 - H ILE 400 far 0 78 0 - 9.9-15.4 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 1.6-2.4 1.8/237=71, 3490=70, 2.1/3488=56, 2734/3.0=49...(19) ?HB3 LEU 73 - H TRP 372 poor 17 85 20 - 1.4-8.4 HG3 LYS 80 - H TRP 372 far 0 89 0 - 4.2-17.5 HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.2-6.4 HG3 LYS 80 - H TRP 72 far 0 89 0 - 7.8-15.9 Violated in 0 structures by 0.00 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 1 out of 6 assignments used, quality = 0.21: QD1 LEU 96 + H ILE 100 OK 21 92 23 100 4.0-5.5 1140/454=56, 3468/237=50, 3463/3495=49, 3470/233=43...(19) QD1 LEU 96 - H ARG 103 far 0 89 0 - 5.0-6.5 QD1 LEU 96 - H ILE 400 far 0 92 0 - 8.9-11.8 QD1 LEU 96 - H ARG 403 far 0 89 0 - 9.4-12.6 Violated in 19 structures by 0.55 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 3.06 A increased from 2.88 A): 1 out of 22 assignments used, quality = 0.75: HG2 ARG 103 + H ARG 103 OK 75 87 88 99 1.9-3.8 337/3.0=44, 2.9/3566=39, 3564=39, 2.9/3568=37...(17) HB3 ARG 74 - H TRP 372 far 5 71 8 - 2.7-12.3 HB ILE 100 - H ILE 100 far 2 100 3 - 2.9-3.7 HB ILE 100 - H ARG 103 far 0 99 0 - 4.0-5.7 HG LEU 87 - H TRP 372 far 0 87 0 - 4.1-10.8 HB3 ARG 74 - H TRP 72 far 0 71 0 - 4.3-7.5 HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.5-6.2 HG LEU 87 - H TRP 72 far 0 87 0 - 5.0-10.5 HG2 ARG 123 - H ILE 100 far 0 100 0 - 5.3-10.1 HB3 ARG 124 - H ARG 103 far 0 83 0 - 5.5-15.9 HB3 ARG 124 - H ARG 403 far 0 83 0 - 5.7-29.4 HG LEU 84 - H TRP 372 far 0 90 0 - 6.1-13.0 HB3 ARG 124 - H ILE 100 far 0 87 0 - 6.2-15.0 HG LEU 84 - H TRP 72 far 0 90 0 - 6.2-11.3 HG2 ARG 123 - H ARG 403 far 0 98 0 - 6.5-24.5 HG LEU 86 - H TRP 372 far 0 84 0 - 6.6-16.1 HB3 GLU 41 - H TRP 72 far 0 67 0 - 7.3-11.2 HG2 ARG 123 - H ARG 103 far 0 98 0 - 7.5-12.3 HG2 ARG 123 - H ILE 400 far 0 100 0 - 7.7-22.3 HB3 GLU 41 - H TRP 372 far 0 67 0 - 7.8-17.1 HG LEU 86 - H TRP 72 far 0 84 0 - 8.6-14.2 HB3 ARG 124 - H ILE 400 far 0 87 0 - 9.7-28.0 Violated in 4 structures by 0.17 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.53 A increased from 3.14 A): 1 out of 12 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 1.8-3.5 3492=80, 1.8/233=73, 2.1/3488=57, 2.9/3495=49...(19) ?HB3 LEU 73 - H TRP 72 poor 16 41 40 - 3.2-4.2 ?HB3 LEU 73 - H TRP 372 poor 8 41 20 - 1.4-8.4 QG ARG 74 - H TRP 72 far 7 89 8 - 3.0-8.0 QG ARG 74 - H TRP 372 far 2 89 3 - 3.5-12.7 QB ALA 43 - H TRP 72 far 0 51 0 - 4.1-6.7 QB ALA 43 - H TRP 372 far 0 51 0 - 4.8-10.5 HB3 LEU 122 - H ARG 103 far 0 93 0 - 4.9-7.9 HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.0-9.0 HG12 ILE 100 - H ARG 103 far 0 98 0 - 5.1-6.3 QG ARG 66 - H TRP 372 far 0 85 0 - 6.0-13.9 QG ARG 66 - H TRP 72 far 0 85 0 - 6.6-11.4 Violated in 1 structures by 0.00 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 7 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 + H ARG 103 OK 39 98 45 87 2.7-4.0 3548/235=25, 3455/4.0=25, 3496=24, 737/486=20...(12) HD2 PRO 75 - H TRP 372 far 2 78 3 - 2.8-11.3 HD2 PRO 75 - H TRP 72 far 0 78 0 - 3.6-8.2 HB3 SER 79 - H TRP 372 far 0 73 0 - 8.6-18.0 HB3 SER 79 - H TRP 72 far 0 73 0 - 8.7-16.9 HA GLU 90 - H TRP 372 far 0 63 0 - 9.5-20.0 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 1 out of 13 assignments used, quality = 0.92: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.7-2.9 3.0=97, 3.0/3566=35, 3.6/486=34, 3.0/3568=33...(13) HA GLU 99 - H ILE 100 far 0 87 0 - 3.5-3.6 HA PRO 98 - H ILE 100 far 0 97 0 - 3.8-5.0 HA GLU 99 - H ARG 103 far 0 90 0 - 3.8-5.9 HA PRO 98 - H ARG 103 far 0 99 0 - 4.1-6.8 HA GLU 76 - H TRP 72 far 0 60 0 - 6.1-12.9 HA ARG 103 - H ILE 100 far 0 89 0 - 6.8-8.0 HA LEU 118 - H ARG 403 far 0 71 0 - 7.4-19.6 HA LEU 118 - H ARG 103 far 0 71 0 - 7.6-9.2 HA GLU 76 - H TRP 372 far 0 60 0 - 7.6-13.9 HA PRO 98 - H ILE 400 far 0 97 0 - 9.2-19.4 HA LEU 86 - H TRP 372 far 0 68 0 - 9.5-16.6 HA LEU 118 - H ILE 100 far 0 68 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 4.04 A increased from 3.41 A): 2 out of 15 assignments used, quality = 0.94: QD ARG 103 + H ARG 103 OK 89 99 90 100 2.3-4.2 3560=85, 2.5/235=82, 3552/3.0=65, 3.3/3566=61...(19) HD3 PRO 97 + H ILE 100 OK 44 99 45 100 3.5-5.0 2.3/3418=60, 3.0/246=58, 2728/3488=55, 2.3/3419=42...(13) HA LEU 73 - H TRP 372 far 17 95 18 - 1.5-10.8 HD2 ARG 70 - H TRP 72 far 5 90 5 - 3.7-7.6 HA LEU 73 - H TRP 72 far 2 95 3 - 4.1-4.8 HD2 ARG 70 - H TRP 372 far 2 90 3 - 3.3-12.1 QD ARG 103 - H ILE 100 far 0 97 0 - 4.2-7.3 QD ARG 124 - H ILE 100 far 0 85 0 - 6.0-14.7 QD ARG 124 - H ARG 403 far 0 89 0 - 6.6-28.2 QD ARG 124 - H ARG 103 far 0 89 0 - 6.6-15.7 HD3 PRO 97 - H ARG 103 far 0 100 0 - 7.0-9.0 QD ARG 46 - H TRP 72 far 0 82 0 - 8.5-11.6 QD ARG 46 - H TRP 372 far 0 82 0 - 9.0-15.5 QD ARG 124 - H ILE 400 far 0 85 0 - 9.5-26.9 QD ARG 103 - H ARG 403 far 0 99 0 - 9.6-17.5 Violated in 0 structures by 0.00 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 29 assignments used, quality = 0.00: QB ARG 70 + H TRP 372 far 5 60 8 - 1.8-10.6 QB ARG 70 + H TRP 72 far 0 60 0 - 3.5-4.7 HB3 GLN 101 + H ILE 100 far 0 99 0 - 3.8-5.8 HG LEU 122 + H ARG 103 far 0 87 0 - 3.8-7.5 HG LEU 122 + H ILE 100 far 0 83 0 - 4.2-9.9 HB3 GLN 101 + H ARG 103 far 0 100 0 - 4.5-5.4 HB VAL 104 + H ARG 103 far 0 95 0 - 4.7-6.2 HB3 GLU 125 + H ILE 100 far 0 85 0 - 5.3-14.9 QB ARG 123 + H ARG 403 far 0 81 0 - 5.6-23.0 QB ARG 123 + H ILE 100 far 0 77 0 - 5.6-9.9 HB3 GLU 125 + H ARG 403 far 0 89 0 - 6.0-29.1 HB VAL 104 + H ILE 100 far 0 92 0 - 6.1-8.4 HB3 PRO 126 + H ILE 400 far 0 57 0 - 6.1-30.2 QB ARG 123 + H ARG 103 far 0 81 0 - 7.3-11.0 HB3 PRO 126 + H ARG 403 far 0 60 0 - 7.3-31.7 HB3 GLU 125 + H ARG 103 far 0 89 0 - 7.4-15.9 QB ARG 123 + H ILE 400 far 0 77 0 - 7.5-21.1 HG LEU 118 + H ARG 103 far 0 87 0 - 8.4-10.2 HG LEU 118 + H ARG 403 far 0 87 0 - 8.4-16.9 HB3 GLN 101 + H ILE 400 far 0 99 0 - 8.8-17.0 HB3 PRO 126 + H ARG 103 far 0 60 0 - 9.3-19.5 HB2 LEU 65 + H TRP 372 far 0 93 0 - 9.4-14.5 QB ARG 46 + H TRP 72 far 0 55 0 - 9.4-13.5 HB2 LEU 93 + H ARG 103 far 0 78 0 - 9.5-14.3 HB2 LEU 93 + H ILE 100 far 0 75 0 - 9.6-14.4 HB3 GLN 101 + H ARG 403 far 0 100 0 - 9.6-16.7 HB2 LEU 93 + H ILE 400 far 0 75 0 - 9.8-18.6 HB2 LEU 93 + H ARG 403 far 0 78 0 - 9.9-17.9 HG LEU 122 + H ARG 403 far 0 87 0 - 9.9-22.2 Violated in 18 structures by 0.59 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 98 98 2.1-3.1 1794=79, 2.9/230=46, 3558/3.0=31, 5.6/3566=15...(15) ?HB3 LEU 73 - H TRP 372 far 6 63 10 - 1.4-8.4 QB ALA 102 - H ILE 100 far 0 98 0 - 4.6-5.9 HB3 LEU 118 - H ARG 103 far 0 76 0 - 6.6-8.1 QB ALA 55 - H ILE 100 far 0 95 0 - 7.6-22.6 QB ALA 42 - H TRP 72 far 0 95 0 - 7.7-10.3 QB ALA 102 - H ILE 400 far 0 98 0 - 9.1-17.3 QB ALA 42 - H TRP 372 far 0 95 0 - 9.3-15.1 HB3 LEU 118 - H ILE 100 far 0 73 0 - 9.4-10.9 HB3 LEU 118 - H ARG 403 far 0 76 0 - 9.7-17.3 Violated in 1 structures by 0.00 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 1 out of 10 assignments used, quality = 0.93: QG GLU 99 + H ILE 100 OK 93 93 100 99 1.7-1.9 2.1/3453=62, 3450=55, 416/3.6=46, 1192/224=37...(18) HG2 GLN 101 - H ILE 100 far 0 78 0 - 4.6-6.8 QG GLU 99 - H ARG 103 far 0 90 0 - 5.5-6.4 HB2 LEU 87 - H TRP 372 far 0 58 0 - 5.6-11.9 HG2 GLN 101 - H ARG 103 far 0 75 0 - 5.7-7.3 HB2 LEU 87 - H TRP 72 far 0 58 0 - 6.5-10.8 HB VAL 88 - H TRP 372 far 0 49 0 - 7.5-16.1 HG2 GLN 101 - H ILE 400 far 0 78 0 - 7.7-17.4 HG2 GLU 67 - H TRP 372 far 0 65 0 - 8.3-14.8 HG2 GLU 67 - H TRP 72 far 0 65 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 101 + H ARG 103 poor 19 97 20 - 3.8-5.0 HA GLN 101 + H ILE 100 far 0 94 0 - 4.5-5.1 HD3 PRO 109 + H ARG 103 far 0 65 0 - 8.9-12.0 Violated in 13 structures by 0.22 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 0 out of 25 assignments used, quality = 0.00: HD2 PRO 97 + H ILE 100 far 0 97 0 - 4.9-6.0 HA VAL 104 + H ARG 103 far 0 65 0 - 5.0-5.5 HD3 PRO 58 + H ILE 400 far 0 96 0 - 5.4-10.1 HD3 PRO 98 + H ILE 100 far 0 94 0 - 5.6-6.1 HD3 PRO 58 + H ILE 100 far 0 96 0 - 5.6-18.5 QA GLY 128 + H ARG 103 far 0 93 0 - 5.7-23.4 HA ARG 66 + H TRP 372 far 0 65 0 - 6.5-12.6 HD2 PRO 126 + H ARG 403 far 0 100 0 - 6.6-31.6 QA GLY 128 + H ILE 100 far 0 90 0 - 6.7-21.6 HA ARG 66 + H TRP 72 far 0 65 0 - 6.9-10.3 HA GLU 54 + H ILE 400 far 0 97 0 - 7.3-9.2 HA VAL 104 + H ILE 100 far 0 62 0 - 7.4-8.8 HD3 PRO 98 + H ARG 103 far 0 97 0 - 7.6-9.8 HD3 PRO 58 + H ARG 103 far 0 98 0 - 7.8-20.2 HA GLU 81 + H TRP 72 far 0 91 0 - 8.3-15.0 QA GLY 128 + H ILE 400 far 0 90 0 - 8.4-32.2 HA GLU 54 + H ILE 100 far 0 97 0 - 8.5-21.8 HD2 PRO 40 + H TRP 72 far 0 72 0 - 8.5-11.2 HD2 PRO 97 + H ARG 103 far 0 99 0 - 8.6-10.4 HD3 PRO 58 + H ARG 403 far 0 98 0 - 8.9-12.7 HA GLU 81 + H TRP 372 far 0 91 0 - 9.0-15.6 HD2 PRO 126 + H ILE 400 far 0 99 0 - 9.1-30.4 QA GLY 128 + H ARG 403 far 0 93 0 - 9.2-33.3 HD2 PRO 126 + H ILE 100 far 0 99 0 - 9.6-17.6 HA2 GLY 110 + H ARG 403 far 0 100 0 - 9.9-21.6 Violated in 20 structures by 0.30 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 8 assignments used, quality = 0.76: HB2 PRO 97 + H ILE 100 OK 76 77 100 99 2.9-3.9 2.3/3418=63, 3416=45, 2.3/3419=44, 2727/3488=37...(12) HB2 CYS 69 - H TRP 372 far 0 95 0 - 4.4-10.8 HD3 ARG 44 - H TRP 72 far 0 94 0 - 5.1-11.2 HG2 MET 83 - H TRP 72 far 0 92 0 - 5.1-11.8 HG2 MET 83 - H TRP 372 far 0 92 0 - 5.1-12.5 HB2 CYS 69 - H TRP 72 far 0 95 0 - 5.2-7.8 HD3 ARG 44 - H TRP 372 far 0 94 0 - 6.6-11.8 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: HA CYS 69 + H TRP 72 far 2 100 3 - 3.9-5.9 HA CYS 69 + H TRP 372 far 0 100 0 - 5.4-10.6 HD2 ARG 66 + H TRP 372 far 0 76 0 - 7.8-16.5 HD2 ARG 66 + H TRP 72 far 0 76 0 - 8.9-12.9 Violated in 19 structures by 0.60 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 1 out of 10 assignments used, quality = 1.00: HZ2 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 HZ2 TRP 72 - HE1 TRP 372 far 7 100 8 - 2.8-9.3 HH2 TRP 72 - HE1 TRP 372 far 5 63 8 - 2.5-10.6 H GLU 67 - HE1 TRP 372 far 2 87 3 - 3.8-13.3 H TRP 72 - HE1 TRP 372 far 2 73 3 - 3.9-11.9 H TRP 72 - HE1 TRP 72 far 0 73 0 - 4.6-6.5 HH2 TRP 72 - HE1 TRP 72 far 0 63 0 - 5.0-5.0 QE PHE 47 - HE1 TRP 72 far 0 100 0 - 5.3-7.8 QE PHE 47 - HE1 TRP 372 far 0 100 0 - 5.4-10.1 H GLU 67 - HE1 TRP 72 far 0 87 0 - 5.6-9.7 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 HD1 TRP 72 - HE1 TRP 372 far 0 100 0 - 4.4-11.9 H LEU 86 - HE1 TRP 372 far 0 95 0 - 4.7-14.8 H LEU 86 - HE1 TRP 72 far 0 95 0 - 5.7-12.7 HZ PHE 47 - HE1 TRP 72 far 0 100 0 - 5.8-9.4 HZ PHE 47 - HE1 TRP 372 far 0 100 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.31 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 87 - HE1 TRP 372 poor 16 85 30 63 1.8-11.6 6.3/259=44, 121/2.8=34 HA LEU 87 - HE1 TRP 72 far 6 85 8 - 4.4-8.6 Violated in 9 structures by 0.47 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 5.01 A increased from 4.71 A): 3 out of 7 assignments used, quality = 0.96: HB3 TRP 72 + HE1 TRP 72 OK 92 93 100 99 4.8-5.0 5.3=86, 220/2.6=83, 2633/258=50, 2640/7.4=28 HA ARG 44 + HE1 TRP 72 OK 38 90 43 100 3.2-7.0 3.0/261=71, 4.0/263=50, ~226=48, 4.8/258=47...(9) QB PRO 40 + HE1 TRP 72 OK 22 95 30 78 2.9-6.8 1567/2.6=74, 230/5.3=8, 227/6.4=4 HA ARG 44 - HE1 TRP 372 far 5 90 5 - 2.6-13.3 HB3 TRP 72 - HE1 TRP 372 far 0 93 0 - 6.1-12.4 HD3 ARG 78 - HE1 TRP 372 far 0 76 0 - 7.2-20.2 QB PRO 40 - HE1 TRP 372 far 0 95 0 - 7.7-13.2 Violated in 0 structures by 0.00 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 0 out of 8 assignments used, quality = 0.00: HB2 LEU 87 + HE1 TRP 372 far 7 57 13 - 1.8-10.5 HB VAL 88 + HE1 TRP 372 far 3 68 5 - 3.7-13.3 HB2 LEU 87 + HE1 TRP 72 far 3 57 5 - 4.7-9.7 HG2 GLU 41 + HE1 TRP 72 far 0 85 0 - 5.5-9.1 HB VAL 88 + HE1 TRP 72 far 0 68 0 - 7.9-13.2 HG3 GLU 76 + HE1 TRP 72 far 0 95 0 - 7.9-16.7 HG2 GLU 41 + HE1 TRP 372 far 0 85 0 - 9.1-16.0 HB2 GLN 64 + HE1 TRP 372 far 0 93 0 - 9.4-17.4 Violated in 15 structures by 0.89 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 5.50 A increased from 4.75 A): 2 out of 6 assignments used, quality = 0.85: HD3 ARG 44 + HE1 TRP 72 OK 63 78 80 100 1.6-6.2 1836=76, 3.6/261=75, ~185=70, 3.0/263=70...(11) HB2 CYS 69 + HE1 TRP 72 OK 60 92 68 96 1.3-5.9 ~188=49, ~2537=48, 186/2.8=45, ~2538=39...(9) HD3 ARG 44 - HE1 TRP 372 far 14 78 18 - 3.7-12.0 HG2 MET 83 - HE1 TRP 372 far 12 98 13 - 4.8-14.2 HB2 CYS 69 - HE1 TRP 372 far 11 92 13 - 3.2-9.8 HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 5.8-13.6 Violated in 1 structures by 0.01 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 0 out of 8 assignments used, quality = 0.00: HB3 LEU 86 + HE1 TRP 372 far 10 99 10 - 4.8-16.1 ?HB3 LEU 73 + HE1 TRP 372 far 2 83 3 - 3.9-10.1 HB3 LEU 86 + HE1 TRP 72 far 0 99 0 - 5.8-13.7 HB3 LEU 89 + HE1 TRP 372 far 0 97 0 - 6.5-15.7 HB3 LEU 65 + HE1 TRP 72 far 0 100 0 - 6.7-10.3 HB3 LEU 65 + HE1 TRP 372 far 0 100 0 - 7.5-13.7 HB3 LEU 89 + HE1 TRP 72 far 0 97 0 - 8.6-15.0 Violated in 14 structures by 0.46 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.50 A increased from 5.17 A): 2 out of 10 assignments used, quality = 0.73: HB2 ARG 44 + HE1 TRP 72 OK 60 89 68 100 2.7-6.1 1.8/261=95, ~226=74, 2.9/263=71, 3.6/1836=62...(6) HB3 LEU 68 + HE1 TRP 72 OK 33 100 53 63 2.9-8.6 ~2520=25, 6.0/253=21, 1811/261=14, 1799/1836=14...(6) HB3 LEU 68 - HE1 TRP 372 poor 20 100 20 - 2.5-14.2 ?HB3 LEU 73 - HE1 TRP 72 far 8 60 13 - 5.1-7.4 HG3 ARG 70 - HE1 TRP 372 lone 4 98 35 13 2.8-13.8 ~2602=7, ~2601=6 HB2 ARG 44 - HE1 TRP 372 far 4 89 5 - 3.7-11.8 ?HB3 LEU 73 - HE1 TRP 372 far 3 60 5 - 3.9-10.1 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 5.8-10.8 HB3 ARG 78 - HE1 TRP 372 far 0 98 0 - 7.4-18.0 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 9.1-17.6 Violated in 4 structures by 0.08 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 12 assignments used, quality = 0.89: QB ALA 43 + HE1 TRP 72 OK 89 99 90 100 2.2-5.2 223/2.6=91, 2633/5.3=54, 1825/261=49, 2635/5.3=42...(8) QB ALA 43 - HE1 TRP 372 poor 20 99 20 - 2.4-12.3 QG ARG 66 - HE1 TRP 372 far 4 73 5 - 3.9-13.5 ?HB3 LEU 73 - HE1 TRP 72 far 3 46 8 - 5.1-7.4 ?HB3 LEU 73 - HE1 TRP 372 far 1 46 3 - 3.9-10.1 QG ARG 66 - HE1 TRP 72 far 0 73 0 - 6.2-11.2 QG ARG 74 - HE1 TRP 372 far 0 60 0 - 7.3-14.9 QG ARG 74 - HE1 TRP 72 far 0 60 0 - 7.5-12.1 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 7.7-11.9 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 8.1-11.5 QG ARG 48 - HE1 TRP 372 far 0 100 0 - 8.1-13.8 HG LEU 45 - HE1 TRP 372 far 0 100 0 - 8.6-18.5 Violated in 4 structures by 0.09 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 1 out of 10 assignments used, quality = 0.28: QD2 LEU 86 + HE1 TRP 372 OK 28 100 30 94 1.7-11.7 224/2.6=74, 193/2.8=71, 6.3/250=26 QD2 LEU 86 - HE1 TRP 72 far 5 100 5 - 2.4-9.3 ?HB3 LEU 73 - HE1 TRP 372 far 2 100 3 - 3.9-10.1 QG1 VAL 88 - HE1 TRP 372 far 0 95 0 - 4.9-12.0 QG2 VAL 77 - HE1 TRP 372 far 0 99 0 - 5.6-13.2 QG1 VAL 77 - HE1 TRP 372 far 0 98 0 - 6.8-11.4 QG2 VAL 77 - HE1 TRP 72 far 0 99 0 - 7.0-12.6 QG1 VAL 88 - HE1 TRP 72 far 0 95 0 - 7.5-11.3 QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 7.5-11.7 Violated in 11 structures by 2.58 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 86 + HE1 TRP 372 poor 18 92 20 - 1.8-13.8 QD1 LEU 86 + HE1 TRP 72 far 2 92 3 - 4.0-11.7 ?HB3 LEU 73 + HE1 TRP 372 far 2 91 3 - 3.9-10.1 Violated in 13 structures by 0.72 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 1 out of 8 assignments used, quality = 0.88: HB3 ARG 44 + HE1 TRP 72 OK 88 100 90 98 2.0-4.7 226/2.6=75, 2.9/263=54, 3.6/1836=47, 1825/258=39...(7) HB3 ARG 44 - HE1 TRP 372 far 7 100 8 - 2.7-11.4 QD1 LEU 73 - HE1 TRP 372 far 5 98 5 - 3.4-10.3 QD1 LEU 73 - HE1 TRP 72 far 2 98 3 - 3.8-8.0 ?HB3 LEU 73 - HE1 TRP 372 far 1 41 3 - 3.9-10.1 QD2 LEU 62 - HE1 TRP 72 far 0 100 0 - 8.2-13.7 QD2 LEU 62 - HE1 TRP 372 far 0 100 0 - 10.0-14.4 Violated in 4 structures by 0.08 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.22: QD2 LEU 73 + HE1 TRP 372 OK 22 100 23 98 3.0-8.7 1791=95, 106/7.6=28, 198/2.8=18, 211/5.3=12...(8) QD2 LEU 73 - HE1 TRP 72 far 12 100 13 - 4.7-6.9 Violated in 14 structures by 1.55 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.50 A increased from 5.40 A): 1 out of 2 assignments used, quality = 0.87: HG3 ARG 44 + HE1 TRP 72 OK 87 100 88 100 2.1-5.9 2.9/261=82, 3.0/1836=68, ~226=59, ~185=55...(11) HG3 ARG 44 - HE1 TRP 372 far 5 100 5 - 5.2-12.1 Violated in 3 structures by 0.06 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 0 out of 17 assignments used, quality = 0.00: HG LEU 87 + HE1 TRP 372 poor 19 85 23 - 1.9-10.3 HG LEU 86 + HE1 TRP 372 poor 18 90 20 - 2.3-16.3 HB3 GLU 41 + HE1 TRP 72 far 10 99 10 - 4.0-6.9 HB2 LEU 86 + HE1 TRP 372 far 7 71 10 - 4.2-17.0 HG LEU 86 + HE1 TRP 72 far 2 90 3 - 3.3-13.1 HG LEU 87 + HE1 TRP 72 far 2 85 3 - 4.8-9.1 HB2 LEU 86 + HE1 TRP 72 far 2 71 3 - 4.9-13.2 QE MET 83 + HE1 TRP 372 far 0 90 0 - 6.1-13.5 QE MET 83 + HE1 TRP 72 far 0 90 0 - 6.7-11.5 HG LEU 84 + HE1 TRP 372 far 0 60 0 - 7.0-13.8 QB ARG 48 + HE1 TRP 72 far 0 99 0 - 7.6-11.2 HB3 ARG 74 + HE1 TRP 372 far 0 99 0 - 7.9-14.6 HB3 ARG 74 + HE1 TRP 72 far 0 99 0 - 8.0-12.1 HB3 GLU 41 + HE1 TRP 372 far 0 99 0 - 8.0-13.6 HG LEU 84 + HE1 TRP 72 far 0 60 0 - 8.2-13.9 HG2 ARG 78 + HE1 TRP 372 far 0 81 0 - 8.9-20.9 QB ARG 48 + HE1 TRP 372 far 0 99 0 - 9.4-13.5 Violated in 3 structures by 0.05 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 7 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 2.2-3.8 3.5=100 HG2 GLN 71 - HE22 GLN 371 far 5 99 5 - 2.1-15.5 HA ARG 44 - HE22 GLN 71 far 4 83 5 - 3.1-10.2 HA ARG 44 - HE22 GLN 371 far 0 83 0 - 4.1-15.9 QB PRO 40 - HE22 GLN 371 far 0 76 0 - 4.8-18.3 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 6.3-10.4 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A): 1 out of 7 assignments used, quality = 0.97: HG2 GLN 71 + HE21 GLN 71 OK 97 99 98 100 2.1-3.6 3.5=100 HG2 GLN 71 - HE21 GLN 371 far 7 99 8 - 3.4-14.1 HA ARG 44 - HE21 GLN 71 far 6 83 8 - 2.4-9.7 QB PRO 40 - HE21 GLN 371 far 0 76 0 - 3.9-17.6 HA ARG 44 - HE21 GLN 371 far 0 83 0 - 4.4-14.8 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 6.3-9.6 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 4.18 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 2.6-4.1 3.5=100 HG3 GLN 71 - HE22 GLN 371 far 4 71 5 - 3.5-16.4 HG2 GLU 81 - HE22 GLN 371 far 0 99 0 - 9.3-24.6 Violated in 0 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 0 out of 9 assignments used, quality = 0.00: HG3 GLU 67 + HE22 GLN 71 far 2 100 3 - 3.8-6.9 HG2 PRO 40 + HE22 GLN 371 far 0 96 0 - 5.2-22.0 HG3 GLU 67 + HE22 GLN 371 far 0 100 0 - 7.0-14.3 HG3 GLU 76 + HE22 GLN 371 far 0 60 0 - 8.3-19.1 HG2 PRO 40 + HE22 GLN 71 far 0 96 0 - 8.3-13.6 HB2 GLN 64 + HE22 GLN 71 far 0 63 0 - 8.4-13.9 HG3 GLU 76 + HE22 GLN 71 far 0 60 0 - 8.9-17.8 HB2 GLN 64 + HE22 GLN 371 far 0 63 0 - 9.1-18.6 HB2 PRO 38 + HE22 GLN 71 far 0 96 0 - 9.9-15.6 Violated in 19 structures by 1.46 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.74: HG3 GLN 71 + HE21 GLN 71 OK 74 85 88 100 2.3-4.0 3.5=100 HG3 GLN 71 - HE21 GLN 371 far 0 85 0 - 4.3-15.4 HG2 GLU 81 - HE21 GLN 371 far 0 95 0 - 9.3-23.1 Violated in 2 structures by 0.02 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 0 out of 8 assignments used, quality = 0.00: HG3 GLU 67 + HE21 GLN 71 far 0 100 0 - 4.1-6.3 HG2 PRO 40 + HE21 GLN 371 far 0 96 0 - 4.9-21.3 HG3 GLU 67 + HE21 GLN 371 far 0 100 0 - 6.1-13.2 HG3 GLU 76 + HE21 GLN 371 far 0 60 0 - 7.6-18.4 HB2 GLN 64 + HE21 GLN 71 far 0 63 0 - 8.4-13.8 HG2 PRO 40 + HE21 GLN 71 far 0 96 0 - 8.5-12.8 HB2 GLN 64 + HE21 GLN 371 far 0 63 0 - 8.8-17.6 HG3 GLU 76 + HE21 GLN 71 far 0 60 0 - 9.6-16.6 Violated in 20 structures by 1.34 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 4.01 A increased from 3.38 A): 1 out of 6 assignments used, quality = 0.87: HG2 GLN 71 + H GLN 71 OK 87 99 88 100 1.5-4.4 2624=92, 2.5/275=84, 221/2.9=67, 1.8/272=63...(11) HG2 GLN 71 - H GLN 371 far 5 99 5 - 1.6-12.4 QB PRO 40 - H GLN 371 far 0 76 0 - 5.4-14.8 HA ARG 44 - H GLN 71 far 0 83 0 - 6.1-10.4 QB PRO 40 - H GLN 71 far 0 76 0 - 6.2-8.5 HA ARG 44 - H GLN 371 far 0 83 0 - 7.6-13.5 Violated in 1 structures by 0.02 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 4.50 A increased from 3.60 A): 1 out of 4 assignments used, quality = 0.92: HG3 GLN 71 + H GLN 71 OK 92 95 98 100 2.0-4.6 2.5/275=94, 1.8/271=89, 2628=79, ~221=54...(10) HG3 GLN 71 - H GLN 371 far 2 95 3 - 1.8-13.9 HG2 GLU 81 - H GLN 371 far 0 85 0 - 8.6-19.5 HG2 GLU 81 - H GLN 71 far 0 85 0 - 9.5-18.5 Violated in 3 structures by 0.01 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 5.50 A increased from 4.48 A): 1 out of 6 assignments used, quality = 0.82: HD3 ARG 70 + H GLN 71 OK 82 97 85 100 1.3-6.0 3.2/276=96, 1.8/274=95, 2590/2.9=77, 1188/3.6=74...(7) HD3 ARG 70 - H GLN 371 far 17 97 18 - 2.7-10.8 HD3 PRO 75 - H GLN 371 far 11 71 15 - 2.0-12.0 HD3 PRO 75 - H GLN 71 far 9 71 13 - 4.8-9.2 HD2 ARG 44 - H GLN 71 far 7 57 13 - 4.0-13.7 HD2 ARG 44 - H GLN 371 far 3 57 5 - 5.1-12.7 Violated in 3 structures by 0.04 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.77 A increased from 4.49 A): 1 out of 8 assignments used, quality = 0.66: HD2 ARG 70 + H GLN 71 OK 66 81 83 100 1.5-5.6 3.2/276=85, 1.8/273=62, 2599/222=46, ~2590=46...(7) HA LEU 73 - H GLN 371 far 16 93 18 - 2.6-12.1 HD2 ARG 70 - H GLN 371 far 6 81 8 - 3.4-11.1 HA LEU 73 - H GLN 71 far 0 93 0 - 6.5-7.9 HB2 PHE 47 - H GLN 71 far 0 73 0 - 7.0-11.7 QD ARG 46 - H GLN 71 far 0 100 0 - 7.8-11.0 HB2 PHE 47 - H GLN 371 far 0 73 0 - 8.0-13.8 QD ARG 46 - H GLN 371 far 0 100 0 - 9.5-15.9 Violated in 3 structures by 0.07 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 12 assignments used, quality = 0.97: QB GLN 71 + H GLN 71 OK 97 97 100 99 2.0-2.8 3.1=93, 2.5/271=38, 3.9/225=32, 2.5/272=30...(13) QB GLN 71 - H GLN 371 far 2 97 3 - 3.0-11.1 QB GLU 67 - H GLN 371 far 0 98 0 - 4.1-12.2 QB GLU 67 - H GLN 71 far 0 98 0 - 4.3-8.1 HG3 MET 83 - H GLN 371 far 0 85 0 - 6.5-13.5 HG3 PRO 40 - H GLN 371 far 0 83 0 - 6.7-18.7 QG GLU 90 - H GLN 71 far 0 98 0 - 6.8-17.6 QG GLU 90 - H GLN 371 far 0 98 0 - 7.1-18.1 QB GLU 85 - H GLN 371 far 0 99 0 - 7.8-15.9 HG3 PRO 40 - H GLN 71 far 0 83 0 - 8.8-11.8 HG3 MET 83 - H GLN 71 far 0 85 0 - 8.9-12.6 HB3 GLN 64 - H GLN 371 far 0 97 0 - 8.9-17.2 Violated in 0 structures by 0.00 A. Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 1 out of 9 assignments used, quality = 0.60: QB ARG 70 + H GLN 71 OK 60 71 90 93 1.5-3.6 4.0=57, 3.3/222=43, 3.2/274=30, 3.2/273=22...(9) QG PRO 75 - H GLN 371 far 7 89 8 - 3.0-11.2 QG PRO 75 - H GLN 71 far 4 89 5 - 2.9-10.3 QB ARG 70 - H GLN 371 far 4 71 5 - 1.0-9.7 QB GLU 76 - H GLN 71 far 0 95 0 - 5.5-12.8 QB GLU 76 - H GLN 371 far 0 95 0 - 5.6-13.6 HB2 GLU 81 - H GLN 371 far 0 97 0 - 7.5-17.5 HB2 GLU 81 - H GLN 71 far 0 97 0 - 7.7-17.7 QB GLN 82 - H GLN 371 far 0 100 0 - 8.4-17.5 Violated in 2 structures by 0.04 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 5.50 A increased from 4.66 A): 1 out of 9 assignments used, quality = 0.64: ?HB3 LEU 73 + H GLN 71 OK 64 96 68 99 4.6-6.4 990/222=91, 2556/6.9=62, 2573/4.0=50, 2636/7.4=32...(7) QD1 LEU 84 - H GLN 371 far 16 93 18 - 3.7-10.2 QD1 LEU 87 - H GLN 371 far 12 93 13 - 1.8-11.0 QD1 LEU 84 - H GLN 71 far 9 93 10 - 4.4-8.6 ?HB3 LEU 73 - H GLN 371 lone 4 96 38 10 1.5-9.4 2573/4.0=6, 209/8.7=2, 2560/7.8=2 QD1 LEU 87 - H GLN 71 far 2 93 3 - 5.3-9.7 QD1 LEU 65 - H GLN 371 far 0 100 0 - 7.3-12.8 QD1 LEU 65 - H GLN 71 far 0 100 0 - 8.6-12.1 QD2 LEU 45 - H GLN 371 far 0 73 0 - 9.8-17.4 Violated in 8 structures by 0.13 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 0 out of 8 assignments used, quality = 0.00: ?HB3 LEU 73 + H GLN 371 far 17 100 18 - 1.5-9.4 QD2 LEU 87 + H GLN 371 poor 15 60 25 - 2.8-8.4 QD2 LEU 68 + H GLN 71 far 15 100 15 - 3.6-7.0 QD2 LEU 87 + H GLN 71 far 5 60 8 - 4.2-8.0 ?HB3 LEU 73 + H GLN 71 far 2 100 3 - 4.6-6.4 QD2 LEU 68 + H GLN 371 far 2 100 3 - 4.6-11.6 HG LEU 65 + H GLN 371 far 0 99 0 - 8.8-15.3 HG LEU 65 + H GLN 71 far 0 99 0 - 9.2-13.6 Violated in 4 structures by 0.04 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 1 out of 11 assignments used, quality = 0.93: QB GLN 71 + HE21 GLN 71 OK 93 97 95 100 1.6-3.8 3.9=100 QB GLU 67 - HE21 GLN 71 poor 10 98 33 32 2.4-7.3 2463/282=27, 280/1.7=7 QB GLN 71 - HE21 GLN 371 far 5 97 5 - 2.6-12.5 QB GLU 67 - HE21 GLN 371 far 0 98 0 - 4.5-13.6 QG GLU 90 - HE21 GLN 71 far 0 98 0 - 5.3-19.1 HG3 PRO 40 - HE21 GLN 371 far 0 83 0 - 5.9-22.0 QG GLU 90 - HE21 GLN 371 far 0 98 0 - 6.9-18.8 HB3 GLN 64 - HE21 GLN 371 far 0 97 0 - 7.5-18.2 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.6-14.3 HG3 MET 83 - HE21 GLN 371 far 0 85 0 - 8.5-17.6 HG3 PRO 40 - HE21 GLN 71 far 0 83 0 - 9.2-13.0 Violated in 2 structures by 0.02 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 1 out of 11 assignments used, quality = 0.97: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 1.5-4.1 3.9=100 QB GLU 67 - HE22 GLN 71 poor 11 98 30 37 1.7-8.0 2463/281=32, 279/1.7=8 QB GLN 71 - HE22 GLN 371 far 2 97 3 - 1.7-13.8 QG GLU 90 - HE22 GLN 71 far 0 98 0 - 4.6-20.1 QB GLU 67 - HE22 GLN 371 far 0 98 0 - 5.8-14.6 QG GLU 90 - HE22 GLN 371 far 0 98 0 - 5.9-19.6 HG3 PRO 40 - HE22 GLN 371 far 0 83 0 - 6.4-22.8 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 7.6-14.1 HB3 GLN 64 - HE22 GLN 371 far 0 97 0 - 7.8-19.2 HG3 PRO 40 - HE22 GLN 71 far 0 83 0 - 9.3-13.8 HG3 MET 83 - HE22 GLN 371 far 0 85 0 - 9.5-18.9 Violated in 2 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.98 A increased from 4.69 A): 1 out of 8 assignments used, quality = 0.70: QD2 LEU 68 + HE22 GLN 71 OK 70 100 88 80 1.6-5.3 282/1.7=72, 2507/3.5=22, 2463/280=6 QD2 LEU 68 - HE22 GLN 371 far 5 100 5 - 3.0-14.0 QD2 LEU 87 - HE22 GLN 371 far 2 60 3 - 4.6-11.5 QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 5.3-12.1 HG LEU 65 - HE22 GLN 71 far 0 99 0 - 8.8-14.3 HG LEU 65 - HE22 GLN 371 far 0 99 0 - 9.1-16.2 Violated in 2 structures by 0.03 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.34 A increased from 5.03 A): 1 out of 8 assignments used, quality = 0.88: QD2 LEU 68 + HE21 GLN 71 OK 88 100 93 96 1.4-5.6 281/1.7=89, 1582/192=37, 2507/3.5=24, 1633/1654=8 QD2 LEU 68 - HE21 GLN 371 far 5 100 5 - 1.9-12.8 ?HB3 LEU 73 - HE21 GLN 371 far 2 100 3 - 5.1-13.1 QD2 LEU 87 - HE21 GLN 371 far 0 60 0 - 5.6-10.4 QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 6.8-11.0 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.3-13.6 HG LEU 65 - HE21 GLN 371 far 0 99 0 - 9.4-15.5 Violated in 1 structures by 0.01 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 2 out of 6 assignments used, quality = 0.60: QD1 LEU 73 + H TRP 72 OK 46 85 55 99 3.5-5.7 4.7/315=68, 2.1/1341=50, 4.1/1853=40, 5.0/291=38...(14) QD1 LEU 73 + H TRP 372 OK 26 85 38 80 1.7-8.6 1928/315=20, 2.1/1341=19, 1929/291=14, 237/5.9=13...(13) ?HB3 LEU 73 - H TRP 372 poor 16 42 38 - 1.4-8.4 ?HB3 LEU 73 - H TRP 72 poor 14 42 98 33 3.2-4.2 755/315=9, 210/5.7=8, 237/6.3=6, 1777/1341=4...(8) HB3 ARG 44 - H TRP 72 far 0 100 0 - 6.3-9.9 HB3 ARG 44 - H TRP 372 far 0 100 0 - 7.7-14.3 Violated in 2 structures by 0.01 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 5.47 A increased from 4.86 A): 2 out of 4 assignments used, quality = 0.91: QD2 LEU 96 + H ILE 100 OK 88 98 90 100 3.0-6.1 2.1/234=89, 3472/3488=86, 3464/4.0=73, 1141/454=70...(18) QD2 LEU 96 + H ARG 103 OK 25 100 28 93 4.9-7.7 3592/5.4=59, 1752/6.9=38, 1141/8.0=27, 4060/7.4=26...(7) QD2 LEU 96 - H ILE 400 far 0 98 0 - 8.1-11.8 QD2 LEU 96 - H ARG 403 far 0 100 0 - 8.6-14.0 Violated in 2 structures by 0.03 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 5.04 A increased from 4.03 A): 1 out of 12 assignments used, quality = 0.92: HG2 ARG 70 + H GLN 71 OK 92 95 98 100 1.2-4.9 5.0=100 HG2 ARG 70 - H GLN 371 far 12 95 13 - 2.1-10.1 ?HB3 LEU 73 - H GLN 371 poor 9 28 33 - 1.5-9.4 QB LEU 84 - H GLN 371 far 7 100 8 - 4.5-11.2 ?HB3 LEU 73 - H GLN 71 poor 7 28 25 - 4.6-6.4 QD LYS 80 - H GLN 371 far 5 90 5 - 3.1-16.8 QB LEU 84 - H GLN 71 far 0 100 0 - 5.7-10.2 QE MET 83 - H GLN 371 far 0 90 0 - 6.1-12.0 QE MET 83 - H GLN 71 far 0 90 0 - 7.1-11.0 QD LYS 80 - H GLN 71 far 0 90 0 - 7.3-13.8 HB2 LEU 86 - H GLN 371 far 0 99 0 - 8.5-17.8 HB2 LEU 45 - H GLN 71 far 0 100 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 0 out of 6 assignments used, quality = 0.00: ?HB3 LEU 73 + H GLN 371 far 7 52 13 - 1.5-9.4 QG ARG 74 + H GLN 71 far 5 93 5 - 4.0-9.9 QG ARG 74 + H GLN 371 far 0 93 0 - 4.5-12.6 QG ARG 66 + H GLN 371 far 0 85 0 - 5.3-13.2 QG ARG 66 + H GLN 71 far 0 85 0 - 5.6-9.5 Violated in 16 structures by 0.33 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 3 assignments used, quality = 0.00: HA VAL 104 + H GLY 128 far 0 85 0 - 6.9-21.8 HA GLU 113 + H GLY 128 far 0 83 0 - 7.9-26.7 HA VAL 104 + H GLY 428 far 0 85 0 - 9.6-33.0 Violated in 20 structures by 8.81 A. Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 2 out of 2 assignments used, quality = 0.89: H ARG 74 + H LEU 73 OK 85 100 88 98 1.6-4.4 290=78, 997/4.0=43, 2610/319=24, 291/315=19...(13) H ARG 74 + H LEU 373 OK 24 100 28 86 1.8-9.2 5.0/106=28, 4.8/2707=24, 4.8/2703=23, 290=22...(15) Violated in 0 structures by 0.00 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.89: H LEU 73 + H ARG 74 OK 85 100 88 97 1.6-4.4 289=77, 4.0/997=43, 319/2610=24, 315/291=18...(13) H LEU 73 + H ARG 374 OK 24 100 28 86 1.8-9.2 106/5.2=26, 2707/4.8=24, 2703/4.8=22, 289=21...(16) H ARG 70 - H ARG 374 far 2 60 3 - 3.3-8.6 H ARG 70 - H ARG 74 far 0 60 0 - 4.3-6.8 H GLU 41 - H ARG 374 far 0 63 0 - 7.7-17.7 H GLU 41 - H ARG 74 far 0 63 0 - 8.9-13.6 Violated in 1 structures by 0.03 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.99 A increased from 4.43 A): 2 out of 4 assignments used, quality = 0.86: H TRP 72 + H ARG 74 OK 81 100 83 99 2.9-6.0 315/4.6=55, 1853/3.6=43, 6.5/995=38, 7.1/997=34...(15) H TRP 72 + H ARG 374 OK 24 100 35 70 2.6-10.0 315/290=15, 283/5.2=13, 7.2/1929=12, 1341/5.2=11...(11) HZ2 TRP 72 - H ARG 374 far 0 93 0 - 5.8-11.6 HZ2 TRP 72 - H ARG 74 far 0 93 0 - 6.1-8.7 Violated in 1 structures by 0.02 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 5.50 A increased from 4.81 A): 1 out of 2 assignments used, quality = 0.75: H GLU 76 + H ARG 74 OK 75 100 75 100 3.8-6.0 305=100, 1012/3.9=83, 310/313=78, 2705/4.8=51...(9) H GLU 76 - H ARG 374 far 2 100 3 - 5.1-9.2 Violated in 5 structures by 0.15 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.9-2.6 295=100, 1025/1018=31, 4.3/1737=27, 4.3/2763=25...(11) H LEU 84 - H VAL 77 far 0 68 0 - 7.1-9.5 H ARG 78 - H VAL 377 far 0 100 0 - 7.9-11.7 H LEU 84 - H VAL 377 far 0 68 0 - 8.5-14.9 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 2 assignments used, quality = 0.95: H GLU 76 + H VAL 77 OK 95 100 98 97 2.1-3.0 307=77, 3.1/1017=39, 296/295=29, 1011/2755=23...(11) H GLU 76 - H VAL 377 far 0 100 0 - 5.6-11.1 Violated in 1 structures by 0.03 A. Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.95: H VAL 77 + H ARG 78 OK 95 100 98 98 1.9-2.6 293=86, 1018/1025=27, 1737/1738=24, 2763/4.3=22...(11) H VAL 77 - H ARG 378 far 0 100 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.75 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.90: H GLU 76 + H ARG 78 OK 90 100 90 100 3.7-5.6 306=97, 294/295=91, 3.0/300=64, 3.5/2714=53...(11) H GLU 76 - H ARG 378 far 0 100 0 - 5.6-12.5 Violated in 4 structures by 0.06 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 2.5-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.6-2.9 2.9=100 HA ARG 78 - H ARG 378 far 0 97 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.86 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.90: HA GLU 76 + H ARG 78 OK 90 95 95 100 3.2-4.9 3.6/295=88, 3.0/296=68, 5.7/1738=41, 6.0/1024=39...(9) HA GLU 76 - H ARG 378 far 0 95 0 - 6.7-14.2 Violated in 1 structures by 0.00 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 0 out of 5 assignments used, quality = 0.00: HD2 PRO 75 + H ARG 378 far 5 100 5 - 4.9-13.1 HD2 PRO 75 + H ARG 78 far 2 100 3 - 4.8-8.2 HB3 SER 79 + H ARG 78 far 0 100 0 - 5.3-6.8 HA GLN 71 + H ARG 378 far 0 90 0 - 7.0-16.1 HA GLN 71 + H ARG 78 far 0 90 0 - 7.5-14.8 Violated in 13 structures by 0.30 A. Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.95: HA VAL 77 + H VAL 77 OK 95 95 100 100 2.8-2.9 2.9=100 HA VAL 77 - H VAL 377 far 0 95 0 - 5.1-12.8 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 2 assignments used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 2.5-3.4 3.6=100 HA GLU 76 - H VAL 377 far 0 99 0 - 7.1-13.0 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.50 A increased from 5.12 A): 2 out of 6 assignments used, quality = 0.88: HD2 PRO 75 + H VAL 77 OK 85 100 88 97 3.9-5.9 310/294=81, 7.1/1017=41, 2.2/3286=35, 8.3=29...(6) HD2 PRO 75 + H VAL 377 OK 24 100 33 74 3.2-11.4 1735/1737=70, 2.2/3286=12 HA GLN 71 - H VAL 77 far 0 90 0 - 5.8-12.7 HA GLN 71 - H VAL 377 far 0 90 0 - 5.8-14.4 HB3 SER 79 - H VAL 77 far 0 100 0 - 6.7-9.0 HB3 SER 79 - H VAL 377 far 0 100 0 - 9.6-16.1 Violated in 1 structures by 0.05 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.50 A increased from 5.24 A): 1 out of 2 assignments used, quality = 0.75: H ARG 74 + H GLU 76 OK 75 100 75 100 3.8-6.0 292=100, 3.9/1012=83, 313/310=78, 4.8/2705=53...(10) H ARG 74 - H GLU 376 far 2 100 3 - 5.1-9.2 Violated in 5 structures by 0.15 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.79 A increased from 4.26 A): 1 out of 4 assignments used, quality = 0.90: H ARG 78 + H GLU 76 OK 90 100 90 100 3.7-5.6 296=100, 295/294=91, 300/3.0=65, 2714/3.5=58...(11) H ARG 78 - H GLU 376 far 0 100 0 - 5.6-12.5 H LEU 84 - H GLU 376 far 0 87 0 - 7.2-14.7 H LEU 84 - H GLU 76 far 0 87 0 - 7.2-10.5 Violated in 4 structures by 0.05 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + H GLU 76 OK 97 100 98 100 2.1-3.0 294=100, 1017/3.1=47, 295/296=35, 2755/1011=29...(11) H VAL 77 - H GLU 376 far 0 100 0 - 5.6-11.1 Violated in 1 structures by 0.01 A. Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 2.9-3.6 3.5=100 HA PRO 75 - H GLU 376 far 0 92 0 - 6.4-10.7 Violated in 0 structures by 0.00 A. Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.6-2.9 3.0=100 HA GLU 76 - H GLU 376 far 0 100 0 - 6.8-11.6 HA GLU 67 - H GLU 376 far 0 89 0 - 8.6-17.2 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 1 out of 6 assignments used, quality = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 2.6-4.1 2.2/2719=65, 1.8/2705=52, 5.6=48, 4.8/1012=48...(11) HA GLN 71 - H GLU 376 far 7 73 10 - 3.9-13.1 HD2 PRO 75 - H GLU 376 far 2 100 3 - 3.6-9.8 HA GLN 71 - H GLU 76 far 2 73 3 - 4.2-11.6 HB3 SER 79 - H GLU 76 far 0 99 0 - 7.7-11.2 HB3 SER 79 - H GLU 376 far 0 99 0 - 8.3-17.1 Violated in 0 structures by 0.00 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.94: HD3 PRO 75 + H GLU 76 OK 82 83 100 99 2.6-4.0 1.8/310=79, 2.2/2719=66, 5.6=50, 4.8/1012=49...(9) QD ARG 74 + H GLU 76 OK 67 100 70 95 1.6-7.4 3.2/1012=69, 5.9/310=33, 5.1/305=32, 5.9/2705=27...(9) QD ARG 74 - H GLU 376 far 7 100 8 - 3.1-11.9 HD3 PRO 75 - H GLU 376 far 0 83 0 - 4.7-11.4 Violated in 0 structures by 0.00 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 6 assignments used, quality = 0.28: HD2 PRO 75 + H ARG 74 OK 28 100 33 88 2.1-4.7 1.8/2704=40, 4.8=39, 2684/3.9=31, 310/305=20...(10) HD2 PRO 75 - H ARG 374 far 5 100 5 - 2.7-8.9 HA GLN 71 - H ARG 74 far 2 90 3 - 2.9-8.3 HA GLN 71 - H ARG 374 far 0 90 0 - 4.0-11.5 HB3 SER 79 - H ARG 74 far 0 100 0 - 7.1-13.4 HB3 SER 79 - H ARG 374 far 0 100 0 - 8.4-15.2 Violated in 17 structures by 0.46 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 4.32 A increased from 3.84 A): 2 out of 2 assignments used, quality = 0.90: HA ARG 70 + H ARG 74 OK 87 100 88 100 1.6-4.8 2610=79, 2.5/995=74, 3.9/3659=48, 3.9/2604=43...(10) HA ARG 70 + H ARG 374 OK 26 100 35 74 1.3-7.5 2687/4.8=43, 2610=21, 319/290=11, 1904/4.6=11...(10) Violated in 1 structures by 0.02 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.82: H TRP 72 + H LEU 73 OK 82 97 98 87 1.5-2.7 226=44, 228/4.6=28, 3.9/751=17, 1853/3.0=14...(12) H TRP 72 - H LEU 373 far 0 97 0 - 3.6-9.3 Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 0 out of 2 assignments used, quality = 0.00: HD1 TRP 72 + H LEU 373 far 2 63 3 - 3.6-12.7 HD1 TRP 72 + H LEU 73 far 0 63 0 - 4.5-6.7 Violated in 20 structures by 1.49 A. Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: HA TRP 72 + H LEU 73 OK 100 100 100 100 2.5-3.4 3.6=100 HA TRP 72 - H LEU 373 far 5 100 5 - 3.2-11.3 Violated in 0 structures by 0.00 A. Peak 318 from n15no.peaks (4.30, 7.99, 115.01 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.71: HA ARG 70 + H LEU 73 OK 71 98 88 83 2.4-5.6 2610/290=37, 6.8/315=28, 5.3/751=26, 213/4.0=23...(8) HA ARG 70 - H LEU 373 poor 20 98 20 - 2.8-8.7 Violated in 3 structures by 0.09 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 0 out of 1 assignment used, quality = 0.00: H MET 83 + H SER 79 far 17 97 18 - 3.7-5.8 Violated in 18 structures by 0.66 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 2.5-4.3 4.6=82, 4.1/1035=58, 1025/1034=49, 4.9/2830=37...(13) H LEU 73 - H SER 79 far 0 92 0 - 6.9-13.8 H LEU 73 - H SER 379 far 0 92 0 - 8.0-14.5 Violated in 1 structures by 0.00 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 0 out of 5 assignments used, quality = 0.00: H GLN 82 + H SER 79 far 0 97 0 - 4.8-7.1 H GLU 85 + H SER 79 far 0 96 0 - 6.8-9.2 H GLN 82 + H SER 379 far 0 97 0 - 9.0-18.2 H ALA 42 + H SER 379 far 0 92 0 - 9.1-24.1 H ALA 43 + H SER 379 far 0 100 0 - 9.6-22.4 Violated in 20 structures by 2.07 A. Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 100 100 4.4-4.6 4.6=100 H LYS 80 - H SER 379 far 0 97 0 - 9.0-18.2 Violated in 0 structures by 0.00 A. Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 1 assignment used, quality = 0.00: H LEU 87 + H SER 79 far 0 83 0 - 9.2-12.5 Violated in 20 structures by 5.83 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; 3.70 A increased from 3.49 A): 1 out of 5 assignments used, quality = 0.97: HB3 SER 79 + H SER 79 OK 97 97 100 100 2.6-3.6 3.7=99, 1.8/327=35, 332/4.6=30, 7.1/321=14...(10) HD2 PRO 75 - H SER 379 far 0 95 0 - 5.5-15.5 HD2 PRO 75 - H SER 79 far 0 95 0 - 6.7-10.5 HA GLN 71 - H SER 379 far 0 99 0 - 8.0-18.6 HA GLN 71 - H SER 79 far 0 99 0 - 9.3-17.9 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 5 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 77 100 80 96 2.1-3.8 3.7=78, 1.8/326=64, 331/4.6=14, 7.1/321=11...(9) HA VAL 77 - H SER 79 far 0 89 0 - 5.7-7.0 HA GLU 41 - H SER 379 far 0 73 0 - 8.6-21.4 HA VAL 77 - H SER 379 far 0 89 0 - 8.9-15.8 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.65 A increased from 3.24 A): 1 out of 1 assignment used, quality = 0.68: HA ARG 78 + H SER 79 OK 68 68 100 100 2.8-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.2-3.1 334=100, 1049/4.0=67, 1048/4.0=64, 344/4.5=56...(14) 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 5 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 77 100 80 96 2.1-3.8 3.7=78, 1.8/326=64, 331/4.6=14, 7.1/321=11...(9) HA VAL 77 - H SER 79 far 0 89 0 - 5.7-7.0 HA GLU 41 - H SER 379 far 0 73 0 - 8.6-21.4 HA VAL 77 - H SER 379 far 0 89 0 - 8.9-15.8 Violated in 0 structures by 0.00 A. Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.2-2.7 3.6=100 HB2 SER 79 + H LYS 80 OK 98 100 100 98 2.1-3.9 4.5=71, 1.8/332=67, 344/334=49, 327/4.6=20...(9) HA VAL 77 - H LYS 380 far 0 89 0 - 6.3-19.2 HA VAL 77 - H LYS 80 far 0 89 0 - 8.6-10.0 HB2 SER 79 - H LYS 380 far 0 100 0 - 9.9-17.5 Violated in 0 structures by 0.00 A. Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.2-3.6 4.5=89, 326/4.6=50, 1.8/331=42, 2846/334=38...(6) HD2 PRO 75 - H LYS 80 far 0 100 0 - 5.4-11.1 HA GLN 71 - H LYS 380 far 0 90 0 - 6.1-19.4 HD2 PRO 75 - H LYS 380 far 0 100 0 - 8.1-14.9 HA GLN 71 - H LYS 80 far 0 90 0 - 8.7-17.6 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 5 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.8-2.9 2.9=100 HA LEU 84 - H LYS 80 far 0 78 0 - 7.7-9.2 HA ARG 66 - H LYS 380 far 0 92 0 - 8.9-17.6 HA LEU 84 - H LYS 380 far 0 78 0 - 9.4-13.4 HA ARG 66 - H LYS 80 far 0 92 0 - 9.9-17.5 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 2.2-3.1 329=69, 4.0/1049=54, 4.0/1048=52, 4.5/344=44...(14) Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 100 1.9-2.6 339=82, 4.6/1050=35, 347/350=31, 1060/1048=31...(17) H GLU 85 - H GLU 81 far 0 96 0 - 5.2-6.5 H GLU 85 - H GLU 381 far 0 96 0 - 8.3-14.2 HE21 GLN 71 - H GLU 381 far 0 100 0 - 8.9-22.2 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 5.01 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.87: H MET 83 + H GLU 81 OK 87 95 93 100 3.4-5.2 350=94, 347/335=83, 2918/3.0=66, 2903/3.6=54...(11) H MET 83 - H GLU 381 far 0 95 0 - 7.7-14.8 Violated in 1 structures by 0.01 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.50 A increased from 5.06 A): 1 out of 4 assignments used, quality = 0.82: H LEU 84 + H GLU 81 OK 82 97 85 99 4.5-5.7 2917/3.0=89, 353/336=71, 2904/3.6=50, 7.5/335=37 H ARG 78 - H GLU 381 far 0 97 0 - 7.0-18.3 H ARG 78 - H GLU 81 far 0 97 0 - 7.8-8.8 H LEU 84 - H GLU 381 far 0 97 0 - 8.2-13.2 Violated in 3 structures by 0.02 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: H MET 83 + H GLN 82 OK 99 99 100 99 2.4-3.1 347=96, 4.3/1056=33, 350/335=31, 2918/3.6=28...(14) H MET 83 - H GLN 382 far 0 99 0 - 8.5-13.9 Violated in 0 structures by 0.00 A. Peak 339 from n15no.peaks (8.72, 7.85, 118.66 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.96: H GLU 81 + H GLN 82 OK 96 97 100 100 1.9-2.6 335=93, 1050/4.6=37, 4.0/1062=34, 1048/1060=34...(17) Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 0 out of 2 assignments used, quality = 0.00: H SER 79 + H GLN 82 far 0 93 0 - 4.8-7.1 H SER 79 + H GLN 382 far 0 93 0 - 9.0-18.2 Violated in 20 structures by 2.32 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 342 from n15no.peaks (4.44, 7.85, 118.66 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.89: HB2 SER 79 + H GLN 82 OK 89 100 100 89 2.0-4.5 344/335=65, 3034/5.0=28, 6.2/2905=27, 7.3/1060=22...(7) HA SER 79 - H GLN 82 far 15 100 15 - 4.2-5.6 HA VAL 77 - H GLN 382 far 0 89 0 - 7.5-20.3 HA VAL 77 - H GLN 82 far 0 89 0 - 9.8-12.9 Violated in 1 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): 1 out of 4 assignments used, quality = 0.21: HB2 SER 79 + H GLU 81 OK 21 100 23 92 3.3-5.5 342/335=42, 4.5/334=37, 1.8/2846=36, 3034/4.9=20...(11) HA SER 79 - H GLU 81 far 0 100 0 - 4.3-5.5 HA VAL 77 - H GLU 381 far 0 89 0 - 5.6-20.2 HB2 SER 79 - H GLU 381 far 0 100 0 - 8.2-18.0 Violated in 18 structures by 0.64 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 PRO 112 - H GLU 81 far 0 68 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.82 A increased from 4.06 A): 2 out of 8 assignments used, quality = 0.94: HB3 SER 79 + H GLU 81 OK 89 89 100 100 3.6-4.7 1.8/344=97, 2846=62, 4.5/334=58, 7.3/1049=29...(8) HA GLN 82 + H GLU 81 OK 49 65 75 100 4.3-5.2 3.0/335=89, 3.6/350=60, 6.3=45, 6.0/1050=45...(9) HD2 PRO 75 - H GLU 81 far 0 83 0 - 5.1-12.2 HA GLN 71 - H GLU 381 far 0 100 0 - 7.2-19.4 HA GLN 71 - H GLU 81 far 0 100 0 - 8.5-17.7 HD2 PRO 75 - H GLU 381 far 0 83 0 - 8.6-15.5 HB3 SER 79 - H GLU 381 far 0 89 0 - 8.8-18.0 HA GLN 82 - H GLU 381 far 0 65 0 - 9.4-17.0 Violated in 0 structures by 0.00 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 1 out of 4 assignments used, quality = 0.91: H GLN 82 + H MET 83 OK 91 97 100 94 2.4-3.1 338=74, 335/350=26, 1056/4.3=26, 3.6/2918=21...(12) H GLU 85 - H MET 83 far 10 96 10 - 3.2-4.2 H GLU 85 - H MET 383 far 0 96 0 - 7.3-12.3 H GLN 82 - H MET 383 far 0 97 0 - 8.5-13.9 Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 99 2.0-3.0 353=85, 1078/3.8=32, 3025/1074=28, 354/356=28...(13) H ARG 78 - H MET 83 far 0 68 0 - 6.2-7.8 H LEU 84 - H MET 383 far 0 100 0 - 7.7-11.6 H ARG 78 - H MET 383 far 0 68 0 - 9.4-15.7 Violated in 0 structures by 0.00 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 5.50 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.74: H SER 79 + H MET 83 OK 74 98 88 87 3.7-5.8 1034/1648=66, 6.2/2903=40, 7.4/350=35 H LEU 89 - H MET 383 far 0 73 0 - 8.9-15.3 H LEU 89 - H MET 83 far 0 73 0 - 9.6-14.3 Violated in 5 structures by 0.04 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.80 A increased from 4.52 A): 1 out of 2 assignments used, quality = 0.87: H GLU 81 + H MET 83 OK 87 100 88 100 3.4-5.2 335/347=84, 336=83, 3.0/2918=55, 3.6/2903=48...(11) H GLU 81 - H MET 383 far 0 100 0 - 7.7-14.8 Violated in 2 structures by 0.03 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.8-2.9 3.0=100 HA MET 83 - H MET 383 far 0 99 0 - 6.5-13.0 HD3 PRO 40 - H MET 383 far 0 63 0 - 7.2-22.9 HD3 PRO 40 - H MET 83 far 0 63 0 - 9.4-21.7 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 4 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.3-3.6 3.6=100 HA GLN 71 - H MET 383 far 0 76 0 - 9.1-18.0 HA GLN 82 - H MET 383 far 0 100 0 - 9.2-14.4 HA GLN 71 - H MET 83 far 0 76 0 - 9.6-17.0 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.0-3.0 348=94, 3.8/1078=35, 356/354=32, 1074/3025=29...(13) H MET 83 - H LEU 384 far 0 95 0 - 7.7-11.6 Violated in 0 structures by 0.00 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 1 out of 7 assignments used, quality = 0.94: H GLU 85 + H LEU 84 OK 94 100 95 99 2.1-3.2 355=90, 3012/3.1=42, 3021/3022=32, 356/353=28...(12) H GLN 82 - H LEU 84 far 0 68 0 - 3.4-5.3 H GLU 85 - H LEU 384 far 0 100 0 - 6.6-10.8 H GLN 82 - H LEU 384 far 0 68 0 - 9.0-13.1 H ALA 43 - H LEU 384 far 0 89 0 - 9.7-19.5 HE21 GLN 71 - H LEU 384 far 0 96 0 - 9.8-17.9 H ALA 42 - H LEU 384 far 0 100 0 - 9.9-20.7 Violated in 2 structures by 0.03 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.97: H LEU 84 + H GLU 85 OK 97 100 98 100 2.1-3.2 354=100, 3.1/3012=45, 3022/3021=34, 353/356=30...(12) H LEU 84 - H GLU 385 far 0 100 0 - 6.6-10.8 H ARG 78 - H GLU 85 far 0 68 0 - 8.9-10.8 Violated in 2 structures by 0.02 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.92: H MET 83 + H GLU 85 OK 92 95 98 100 3.2-4.2 353/354=82, 3.6/385=73, 3014/3012=49, 1074/3024=41...(11) H MET 83 - H GLU 385 far 0 95 0 - 7.3-12.3 Violated in 1 structures by 0.01 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.84: H LEU 87 + H GLU 85 OK 84 100 85 100 3.0-5.0 363/360=75, 3017/3.6=56, 1104/1091=38, 3011/3012=38...(12) H LEU 87 - H GLU 385 far 0 100 0 - 5.7-9.5 Violated in 4 structures by 0.13 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 99 1.6-3.0 360=91, 363/357=33, 383/3.6=33, 361/354=29...(14) H LEU 86 - H GLU 385 far 0 95 0 - 5.8-9.9 HD1 TRP 72 - H GLU 385 far 0 68 0 - 6.3-16.1 HZ PHE 47 - H GLU 385 far 0 76 0 - 8.1-16.2 HD1 TRP 72 - H GLU 85 far 0 68 0 - 8.9-15.5 HZ PHE 47 - H GLU 85 far 0 76 0 - 9.4-15.7 Violated in 0 structures by 0.00 A. Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 1.9-3.2 363=94, 1105/3077=30, 357/360=28, 4.6/1096=28...(16) H LEU 87 - H LEU 386 far 0 100 0 - 5.1-9.0 Violated in 1 structures by 0.00 A. Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 1.6-3.0 358=94, 3.6/383=36, 357/363=35, 354/361=32...(14) H GLU 85 - H LEU 386 far 0 100 0 - 5.8-9.9 H GLN 82 - H LEU 86 far 0 68 0 - 6.0-7.8 H ALA 42 - H LEU 386 far 0 100 0 - 7.9-22.4 H ALA 43 - H LEU 386 far 0 89 0 - 8.0-20.3 H GLN 82 - H LEU 386 far 0 68 0 - 8.6-14.3 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.89 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.86: H LEU 84 + H LEU 86 OK 86 100 88 99 3.3-5.1 354/360=85, 3.0/383=76, 1080/7.7=26, 7.9=24...(6) H LEU 84 - H LEU 386 far 0 100 0 - 6.3-10.7 H ARG 78 - H LEU 86 far 0 85 0 - 9.8-12.7 Violated in 4 structures by 0.05 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 5.50 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.85: H VAL 88 + H LEU 86 OK 85 100 85 100 3.9-5.6 370=99, 369/359=93, 3.6/377=70, 4.2/3103=58...(16) H VAL 88 - H LEU 386 far 10 100 10 - 4.4-8.9 Violated in 5 structures by 0.12 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 1.9-3.2 359=100, 3077/1105=31, 360/357=30, 1096/4.6=29...(16) HD1 TRP 72 - H LEU 387 far 0 87 0 - 3.8-14.9 H LEU 86 - H LEU 387 far 0 100 0 - 5.1-9.0 HZ PHE 47 - H LEU 387 far 0 92 0 - 6.0-13.0 HZ PHE 47 - H LEU 87 far 0 92 0 - 6.5-12.7 HD1 TRP 72 - H LEU 87 far 0 87 0 - 8.2-12.7 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.67 A increased from 3.45 A): 1 out of 2 assignments used, quality = 0.88: H VAL 88 + H LEU 87 OK 88 96 93 100 1.9-3.7 369=96, 4.2/1110=41, 5.0/1104=32, 1119/4.0=30...(19) H VAL 88 - H LEU 387 far 10 96 10 - 2.7-7.1 Violated in 3 structures by 0.05 A. Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.89 A increased from 3.66 A): 2 out of 5 assignments used, quality = 0.93: H LEU 89 + H VAL 88 OK 90 99 93 99 1.9-4.0 401=82, 366/369=41, 4.1/1121=37, 4.5/3160=37...(15) H LEU 89 + H VAL 388 OK 22 99 28 80 1.2-6.8 401=16, 4.1/2768=14, 3166/4.0=14, 4.1/1121=13...(20) H LEU 68 - H VAL 388 far 0 100 0 - 6.4-13.4 H LEU 68 - H VAL 88 far 0 100 0 - 6.5-12.6 H ALA 116 - H VAL 88 far 0 97 0 - 9.8-14.4 Violated in 1 structures by 0.00 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A): 1 out of 5 assignments used, quality = 0.27: H LEU 89 + H LEU 87 OK 27 99 28 98 3.9-7.0 3088/3.6=61, 4.7/369=58, 4.1/1107=39, 6.4/1110=35...(10) H LEU 89 - H LEU 387 poor 20 99 20 - 1.4-9.2 H LEU 68 - H LEU 87 far 0 100 0 - 7.1-14.1 H LEU 68 - H LEU 387 far 0 100 0 - 7.9-14.3 H SER 79 - H LEU 87 far 0 71 0 - 9.2-12.5 Violated in 16 structures by 0.69 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 5.50 A increased from 4.89 A): 2 out of 4 assignments used, quality = 0.88: H GLU 90 + H VAL 88 OK 85 100 85 99 3.1-5.9 405=77, 404/4.7=76, 6.9/1121=34, 8205/4.0=33...(11) H GLU 90 + H VAL 388 OK 25 100 30 83 1.2-7.5 1145/7.8=34, 405=23, 8205/4.0=19, 404/365=16...(13) H ALA 63 - H VAL 388 far 0 90 0 - 7.8-11.6 H ALA 63 - H VAL 88 far 0 90 0 - 8.4-13.2 Violated in 1 structures by 0.03 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 0 out of 5 assignments used, quality = 0.00: H GLN 91 + H VAL 388 far 11 85 13 - 1.9-8.8 H GLN 91 + H VAL 88 far 2 85 3 - 5.0-7.8 H GLU 85 + H VAL 88 far 2 65 3 - 4.9-7.1 H GLU 85 + H VAL 388 far 0 65 0 - 5.9-10.3 H ALA 42 + H VAL 388 far 0 73 0 - 9.4-19.4 Violated in 19 structures by 0.70 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.90: H LEU 87 + H VAL 88 OK 90 100 90 100 1.9-3.7 364=87, 1110/4.2=38, 1104/5.0=30, 4.0/1119=29...(20) H LEU 87 - H VAL 388 far 10 100 10 - 2.7-7.1 Violated in 6 structures by 0.08 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 5.50 A increased from 4.40 A): 1 out of 6 assignments used, quality = 0.85: H LEU 86 + H VAL 88 OK 85 100 85 100 3.9-5.6 362=99, 359/369=93, 377/3.6=70, 3103/4.2=58...(17) H LEU 86 - H VAL 388 far 10 100 10 - 4.4-8.9 HZ PHE 47 - H VAL 388 far 5 92 5 - 5.0-10.3 HD1 TRP 72 - H VAL 388 far 4 87 5 - 4.4-14.0 HZ PHE 47 - H VAL 88 far 0 92 0 - 5.8-9.2 HD1 TRP 72 - H VAL 88 far 0 87 0 - 8.7-13.2 Violated in 5 structures by 0.12 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 2.8-3.6 3.6=100 HA LEU 87 + H VAL 388 OK 40 100 48 85 2.0-7.4 350/4.6=17, 4.0/3093=16, 3.0/3107=16, 838/4.6=15...(14) Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 0 out of 8 assignments used, quality = 0.00: HA GLU 90 + H VAL 388 far 8 65 13 - 3.3-10.3 HA GLU 85 + H VAL 88 far 5 98 5 - 3.5-6.2 HA GLU 85 + H VAL 388 far 0 98 0 - 4.4-9.2 HA GLU 90 + H VAL 88 far 0 65 0 - 5.7-8.1 HA LEU 68 + H VAL 388 far 0 100 0 - 7.6-14.9 HA LEU 68 + H VAL 88 far 0 100 0 - 8.5-13.7 HA ALA 43 + H VAL 388 far 0 89 0 - 9.0-17.6 HA ALA 42 + H VAL 388 far 0 100 0 - 9.9-19.6 Violated in 19 structures by 0.88 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.6-2.9 3.0=100 HA VAL 88 - H VAL 388 poor 20 99 20 - 1.8-6.0 HA LEU 93 - H VAL 388 far 0 60 0 - 8.7-14.1 HA LEU 93 - H VAL 88 far 0 60 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.3-2.9 2.9=100 HA LEU 87 - H LEU 387 far 17 100 18 - 1.9-7.6 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 4 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 2.6-3.5 3.6=100 HA LEU 86 - H LEU 387 far 0 100 0 - 4.5-10.2 HA GLU 67 - H LEU 387 far 0 71 0 - 6.3-13.8 HA GLU 67 - H LEU 87 far 0 71 0 - 8.3-14.4 Violated in 0 structures by 0.00 A. Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 0 out of 3 assignments used, quality = 0.00: HA VAL 88 + H LEU 387 far 5 92 5 - 3.7-9.0 HA VAL 88 + H LEU 87 far 0 92 0 - 4.4-5.7 HA LEU 93 + H LEU 387 far 0 81 0 - 9.6-16.9 Violated in 20 structures by 1.22 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 4.3-4.9 2.9/359=95, 3.7/3099=72, 3.0/3103=62, 3.0/3105=59...(13) HA LEU 87 - H LEU 386 poor 20 99 20 - 2.7-9.3 HA GLU 41 - H LEU 386 far 2 76 3 - 5.0-19.6 HA GLU 41 - H LEU 86 far 0 76 0 - 7.2-17.0 Violated in 0 structures by 0.00 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.9-2.9 3.0=100 HA LEU 86 - H LEU 386 far 0 100 0 - 6.3-10.3 HA GLU 67 - H LEU 386 far 0 89 0 - 7.5-16.2 HA GLU 67 - H LEU 86 far 0 89 0 - 9.4-16.4 HA3 GLY 39 - H LEU 386 far 0 90 0 - 9.7-24.9 Violated in 0 structures by 0.00 A. Peak 380 from n15no.peaks (4.09, 7.19, 118.75 ppm; 4.05 A): 1 out of 8 assignments used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.1-3.5 3.6=100 HA GLU 85 - H LEU 386 far 0 93 0 - 4.2-11.0 HA ALA 63 - H LEU 386 far 0 93 0 - 7.7-15.8 HA ALA 63 - H LEU 86 far 0 93 0 - 8.5-16.0 HA2 GLY 39 - H LEU 386 far 0 71 0 - 9.3-25.0 HA LEU 68 - H LEU 86 far 0 83 0 - 9.8-16.7 HA ALA 42 - H LEU 386 far 0 63 0 - 9.8-23.1 HA LEU 68 - H LEU 386 far 0 83 0 - 9.8-17.3 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 4.68 A): 0 out of 9 assignments used, quality = 0.00: HA GLN 82 + H LEU 86 far 2 100 3 - 4.2-7.8 HA LEU 89 + H LEU 386 far 0 83 0 - 5.8-12.0 HA GLN 91 + H LEU 386 far 0 93 0 - 6.5-15.4 HA LEU 89 + H LEU 86 far 0 83 0 - 6.8-9.7 HA PRO 112 + H LEU 86 far 0 73 0 - 6.9-11.8 HA GLN 91 + H LEU 86 far 0 93 0 - 7.7-14.9 HA PRO 112 + H LEU 386 far 0 73 0 - 7.8-13.9 HA GLN 82 + H LEU 386 far 0 100 0 - 7.9-14.7 HA GLN 71 + H LEU 386 far 0 76 0 - 10.0-16.9 Violated in 19 structures by 0.93 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 0 out of 4 assignments used, quality = 0.00: HA MET 83 + H LEU 86 far 17 99 18 - 3.7-5.3 HD3 PRO 40 + H LEU 386 far 0 63 0 - 7.4-23.2 HA MET 83 + H LEU 386 far 0 99 0 - 7.7-11.8 HD3 PRO 40 + H LEU 86 far 0 63 0 - 9.9-20.9 Violated in 19 structures by 0.60 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 13 assignments used, quality = 0.91: HA LEU 84 + H LEU 86 OK 91 92 100 99 2.8-3.7 3.6/360=68, 3016=56, 3.0/361=54, 3017/363=45...(13) HD3 PRO 112 - H LEU 386 far 2 63 3 - 4.4-12.1 HA ARG 66 - H LEU 386 far 0 78 0 - 4.9-11.5 HD3 PRO 112 - H LEU 86 far 0 63 0 - 5.4-10.2 HA LEU 84 - H LEU 386 far 0 92 0 - 5.8-9.2 HA ARG 66 - H LEU 86 far 0 78 0 - 5.9-11.8 HA LYS 80 - H LEU 86 far 0 96 0 - 7.3-10.5 HA LEU 62 - H LEU 386 far 0 100 0 - 8.4-14.1 HA GLU 113 - H LEU 86 far 0 83 0 - 8.4-15.7 HA LYS 80 - H LEU 386 far 0 96 0 - 9.0-15.4 HA LEU 45 - H LEU 386 far 0 92 0 - 9.4-22.0 HA3 GLY 94 - H LEU 386 far 0 97 0 - 9.5-19.8 HA LEU 62 - H LEU 86 far 0 100 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.6-2.9 3.0=100 HA GLU 85 - H GLU 385 far 0 99 0 - 5.9-10.4 HA ALA 63 - H GLU 385 far 0 78 0 - 7.5-16.7 HA ALA 63 - H GLU 85 far 0 78 0 - 8.5-16.3 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 3.73 A): 1 out of 7 assignments used, quality = 0.20: HA GLN 82 + H GLU 85 OK 20 96 30 71 3.4-5.8 3.6/356=37, 2930=23, 6.7/354=17, 8.0/3012=10...(7) HA LEU 89 - H GLU 385 far 0 100 0 - 7.3-13.2 HA LEU 89 - H GLU 85 far 0 100 0 - 8.0-11.8 HA GLN 91 - H GLU 385 far 0 60 0 - 8.5-18.0 HA LEU 65 - H GLU 385 far 0 76 0 - 9.1-15.7 HA GLN 82 - H GLU 385 far 0 96 0 - 9.3-13.8 HA GLN 91 - H GLU 85 far 0 60 0 - 9.4-16.8 Violated in 15 structures by 0.59 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 2.5-3.5 3.6=100 HA LYS 80 - H GLU 85 far 0 96 0 - 5.2-8.1 HA ARG 66 - H GLU 385 far 0 78 0 - 5.3-11.7 HA LEU 84 - H GLU 385 far 0 92 0 - 5.7-8.9 HD3 PRO 112 - H GLU 385 far 0 63 0 - 6.8-13.9 HD3 PRO 112 - H GLU 85 far 0 63 0 - 7.1-12.7 HA ARG 66 - H GLU 85 far 0 78 0 - 7.2-12.5 HA LEU 62 - H GLU 385 far 0 100 0 - 8.3-15.2 HA LYS 80 - H GLU 385 far 0 96 0 - 8.5-13.9 HA GLU 113 - H GLU 85 far 0 83 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 1 out of 8 assignments used, quality = 0.92: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.7-2.9 3.0=100 HA LYS 80 - H LEU 84 far 2 96 3 - 3.0-6.2 HA LEU 84 - H LEU 384 far 0 92 0 - 4.8-8.3 HA ARG 66 - H LEU 384 far 0 78 0 - 5.0-12.0 HA ARG 66 - H LEU 84 far 0 78 0 - 7.3-12.3 HA LYS 80 - H LEU 384 far 0 96 0 - 7.3-12.2 HD3 PRO 112 - H LEU 384 far 0 63 0 - 8.6-16.2 HD3 PRO 112 - H LEU 84 far 0 63 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 5.50 A increased from 4.95 A): 1 out of 6 assignments used, quality = 0.65: H GLN 64 + HE22 GLN 64 OK 65 99 65 100 2.7-5.9 907/3.5=92, 2351/3.5=91, 188/1.7=87, 909/4.6=79...(12) H LEU 62 - HE22 GLN 64 far 7 100 8 - 5.0-8.4 H LEU 93 - HE22 GLN 64 far 0 97 0 - 6.0-19.4 H LEU 62 - HE22 GLN 364 far 0 100 0 - 6.8-12.0 H GLN 64 - HE22 GLN 364 far 0 99 0 - 8.0-11.9 H LEU 93 - HE22 GLN 364 far 0 97 0 - 9.8-16.6 Violated in 11 structures by 0.15 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 60 + H ALA 63 far 0 97 0 - 3.8-5.8 HA GLU 67 + H ALA 63 far 0 78 0 - 6.9-10.7 HA GLU 60 + H ALA 363 far 0 97 0 - 7.0-9.6 HA GLU 67 + H ALA 363 far 0 78 0 - 7.4-14.3 HA ALA 117 + H ALA 363 far 0 99 0 - 7.6-16.9 HA THR 56 + H ALA 63 far 0 85 0 - 8.7-12.1 HA2 GLY 57 + H ALA 63 far 0 68 0 - 9.9-11.5 Violated in 20 structures by 1.25 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 11 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 HA ALA 63 - H ALA 363 far 0 100 0 - 4.1-9.5 HA GLN 64 - H ALA 63 far 0 87 0 - 4.4-5.5 HA GLN 64 - H ALA 363 far 0 87 0 - 6.1-11.4 HA GLU 85 - H ALA 363 far 0 60 0 - 6.6-15.9 HA TYR 52 - H ALA 363 far 0 100 0 - 7.3-17.0 HA GLU 85 - H ALA 63 far 0 60 0 - 8.3-16.0 HD2 PRO 58 - H ALA 63 far 0 97 0 - 9.2-12.2 HD2 PRO 58 - H ALA 363 far 0 97 0 - 9.4-15.9 HA TYR 52 - H ALA 63 far 0 100 0 - 9.6-11.0 HA GLU 114 - H ALA 363 far 0 92 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 1 out of 14 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 2.8-3.6 3.6=100 HA LEU 62 - H ALA 363 far 5 100 5 - 3.1-7.2 HA GLU 113 - H ALA 363 far 0 83 0 - 5.0-10.4 HA3 GLY 94 - H ALA 363 far 0 97 0 - 5.8-14.5 HA GLU 113 - H ALA 63 far 0 83 0 - 6.9-11.6 HA LEU 93 - H ALA 363 far 0 68 0 - 7.0-12.3 HA ARG 66 - H ALA 63 far 0 78 0 - 7.1-9.3 HA2 GLY 94 - H ALA 363 far 0 81 0 - 7.2-15.1 HA3 GLY 94 - H ALA 63 far 0 97 0 - 7.4-17.8 HA LEU 93 - H ALA 63 far 0 68 0 - 7.5-14.4 HA ARG 66 - H ALA 363 far 0 78 0 - 8.3-12.0 HA2 GLY 94 - H ALA 63 far 0 81 0 - 8.6-17.8 HD3 PRO 112 - H ALA 363 far 0 63 0 - 8.9-13.4 HD3 PRO 112 - H ALA 63 far 0 63 0 - 9.4-14.8 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: HA THR 56 + H GLN 64 far 0 96 0 - 8.5-12.5 HB THR 56 + H GLN 64 far 0 71 0 - 8.7-11.5 Violated in 20 structures by 5.69 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 1 out of 8 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 63 - H GLN 364 far 9 73 13 - 2.5-11.1 HA ALA 63 - H GLN 64 far 4 73 5 - 3.0-3.6 HA PHE 50 - H GLN 364 far 0 90 0 - 5.1-16.0 HA GLN 64 - H GLN 364 far 0 100 0 - 6.0-9.9 HA PHE 50 - H GLN 64 far 0 90 0 - 7.4-9.6 HA TYR 52 - H GLN 364 far 0 73 0 - 7.7-16.8 HA TYR 52 - H GLN 64 far 0 73 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 5.50 A increased from 4.93 A): 1 out of 4 assignments used, quality = 0.49: HA GLN 64 + HE22 GLN 64 OK 49 95 53 99 4.4-6.3 5.5=99 HA PHE 50 - HE22 GLN 364 lone 2 99 43 5 4.2-18.0 396/1.7=3 HA PHE 50 - HE22 GLN 64 lone 0 99 25 1 4.4-10.2 HA GLN 64 - HE22 GLN 364 far 0 95 0 - 9.2-13.5 Violated in 8 structures by 0.21 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 5.50 A increased from 4.68 A): 1 out of 8 assignments used, quality = 0.82: HA GLN 64 + HE21 GLN 64 OK 82 100 83 99 4.1-5.9 5.5=99 HA ALA 63 - HE21 GLN 364 far 4 73 5 - 5.1-14.2 HA PHE 50 - HE21 GLN 364 lone 3 90 48 6 4.3-17.3 394/1.7=4, ~2021=1 HA TYR 52 - HE21 GLN 364 far 2 73 3 - 5.6-18.1 HA PHE 50 - HE21 GLN 64 far 0 90 0 - 5.6-9.2 HA ALA 63 - HE21 GLN 64 far 0 73 0 - 5.8-8.0 HA TYR 52 - HE21 GLN 64 far 0 73 0 - 6.3-9.1 HA GLN 64 - HE21 GLN 364 far 0 100 0 - 8.4-12.8 Violated in 2 structures by 0.04 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.96: H ARG 46 + H PHE 47 OK 96 99 100 97 2.1-2.8 664/4.0=42, 4.6=38, 666/4.3=34, 658/3.0=25...(17) H ARG 46 - H PHE 347 far 0 99 0 - 6.7-13.6 Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.03 A): 0 out of 2 assignments used, quality = 0.00: H GLU 60 + H GLY 57 far 10 98 10 - 4.6-8.0 H GLU 60 + H GLY 357 far 0 98 0 - 7.3-14.1 Violated in 19 structures by 1.01 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 6 assignments used, quality = 0.00: HE22 GLN 59 + H GLY 57 far 0 96 0 - 7.4-8.8 HZ PHE 92 + H GLY 357 far 0 97 0 - 8.3-11.7 QD PHE 92 + H GLY 57 far 0 90 0 - 8.8-16.7 HE22 GLN 59 + H GLY 357 far 0 96 0 - 8.8-12.9 HZ PHE 92 + H GLY 57 far 0 97 0 - 9.0-17.6 QD PHE 92 + H GLY 357 far 0 90 0 - 9.6-11.0 Violated in 20 structures by 2.71 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + H GLY 57 OK 95 96 100 100 3.3-4.6 48/4.8=64, 2183/2185=60, 1769/827=51, 46/5.8=50...(14) QE TYR 52 - H GLY 357 far 0 96 0 - 6.1-14.3 Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.85 A increased from 3.62 A): 1 out of 2 assignments used, quality = 0.89: H VAL 88 + H LEU 89 OK 89 100 90 99 1.9-4.0 365=77, 369/366=39, 3160/4.5=38, 1121/4.1=36...(14) H VAL 88 - H LEU 389 poor 17 100 23 77 1.2-6.8 365=19, 2768/4.3=14, 1121/4.3=12, 4.0/3166=12...(18) Violated in 1 structures by 0.01 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 0 out of 8 assignments used, quality = 0.00: QE PHE 47 + H GLU 390 far 5 99 5 - 3.7-8.1 QE PHE 47 + H GLU 90 far 5 99 5 - 4.6-9.2 HZ2 TRP 72 + H GLU 390 far 0 97 0 - 4.8-12.4 HH2 TRP 72 + H GLU 390 far 0 76 0 - 5.6-12.2 HZ2 TRP 72 + H GLU 90 far 0 97 0 - 6.0-11.5 H GLU 67 + H GLU 90 far 0 95 0 - 6.1-13.7 H GLU 67 + H GLU 390 far 0 95 0 - 6.2-12.9 HH2 TRP 72 + H GLU 90 far 0 76 0 - 7.2-11.8 Violated in 16 structures by 0.95 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.88: H GLN 91 + H GLU 90 OK 88 98 100 90 1.5-3.6 1157/3.3=54, 4.6=51, 4.6/406=19, 7.6/404=12...(11) H GLN 91 - H GLU 390 far 10 98 10 - 1.7-6.4 H ALA 115 - H GLU 390 far 0 83 0 - 7.6-13.4 H ALA 115 - H GLU 90 far 0 83 0 - 8.5-11.9 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 7 assignments used, quality = 0.87: H LEU 89 + H GLU 90 OK 87 100 88 99 1.8-3.8 412=94, 1131/4.6=36, 6.0/1143=22, 3198/4.8=20...(13) H LEU 89 - H GLU 390 far 10 100 10 - 2.1-6.8 H LEU 68 - H GLU 390 far 0 100 0 - 6.8-15.2 H LEU 68 - H GLU 90 far 0 100 0 - 7.3-15.1 H ALA 116 - H GLU 390 far 0 100 0 - 8.3-14.1 H ALA 116 - H GLU 90 far 0 100 0 - 8.5-12.7 H GLN 59 - H GLU 90 far 0 85 0 - 8.6-16.2 Violated in 4 structures by 0.03 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 5.50 A increased from 4.75 A): 2 out of 2 assignments used, quality = 0.88: H VAL 88 + H GLU 90 OK 85 100 85 99 3.1-5.9 367=77, 4.7/404=76, 1121/6.9=34, 4.0/8205=32...(11) H VAL 88 + H GLU 390 OK 25 100 30 82 1.2-7.5 8.1/1145=30, 367=23, 4.0/8205=18, 2768/6.3=17...(11) Violated in 0 structures by 0.00 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.95: H PHE 92 + H GLU 90 OK 92 95 100 97 2.5-4.6 4.6/403=66, 6.4/1143=45, 2935/3.6=43, 3158/6.5=32...(13) H PHE 92 + H GLU 390 OK 36 95 48 80 0.9-7.3 1165/7.6=24, 1164/3.2=19, 420/4.6=18, 2935/3.6=17...(15) Violated in 0 structures by 0.00 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 0 out of 6 assignments used, quality = 0.00: HA LEU 87 + H GLU 390 far 13 100 13 - 2.6-8.9 HA LEU 87 + H GLU 90 far 0 100 0 - 5.3-7.6 HA ALA 95 + H GLU 390 far 0 100 0 - 6.0-15.2 HA GLU 41 + H GLU 390 far 0 60 0 - 6.9-18.7 HA ALA 95 + H GLU 90 far 0 100 0 - 8.1-11.9 HA GLU 41 + H GLU 90 far 0 60 0 - 9.7-18.4 Violated in 17 structures by 1.21 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 86 + H GLU 390 far 10 96 10 - 3.4-10.4 HA LEU 86 + H GLU 90 far 7 96 8 - 2.7-8.2 Violated in 16 structures by 1.19 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 7 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.7-2.9 2.9=100 HA GLU 90 - H GLU 390 poor 10 92 33 33 1.4-7.8 3208=9, 374/3.2=8, 2.5/3206=6, ~374=5...(8) HA GLU 85 - H GLU 90 far 0 81 0 - 4.6-10.8 HA GLU 85 - H GLU 390 far 0 81 0 - 5.9-12.4 HA LEU 68 - H GLU 390 far 0 92 0 - 8.7-17.1 HA LEU 96 - H GLU 390 far 0 93 0 - 9.0-17.5 HA LEU 68 - H GLU 90 far 0 92 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 410 from n15no.peaks (3.94, 7.75, 116.53 ppm; 4.00 A): 1 out of 11 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 2.4-3.4 3.6=100 HA LEU 89 - H GLU 390 far 17 99 18 - 2.9-6.4 HA GLN 91 - H GLU 390 far 8 65 13 - 2.1-8.6 HA LEU 65 - H GLU 90 far 0 71 0 - 4.2-12.2 HA GLN 91 - H GLU 90 far 0 65 0 - 4.3-5.5 HA LEU 65 - H GLU 390 far 0 71 0 - 5.0-10.3 HA GLN 59 - H GLU 90 far 0 95 0 - 6.8-14.1 HA GLN 59 - H GLU 390 far 0 95 0 - 8.3-12.3 HA ALA 115 - H GLU 390 far 0 99 0 - 8.7-15.3 HA ALA 116 - H GLU 390 far 0 87 0 - 9.2-15.6 HA ALA 115 - H GLU 90 far 0 99 0 - 9.5-13.5 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 18 assignments used, quality = 0.31: HA LEU 62 + H GLU 90 OK 31 100 38 83 3.0-11.0 2292=23, 3.9/2311=22, 428/406=20, 3222/7.6=16...(13) HA3 GLY 94 - H GLU 390 far 12 98 13 - 4.0-12.0 HA LEU 93 - H GLU 390 far 8 65 13 - 4.0-12.1 HA LEU 62 - H GLU 390 far 2 100 3 - 5.0-8.9 HA ARG 66 - H GLU 390 far 2 81 3 - 4.6-12.1 HA ARG 66 - H GLU 90 far 2 81 3 - 4.6-11.5 HA2 GLY 94 - H GLU 390 far 2 78 3 - 4.9-13.2 HD3 PRO 112 - H GLU 390 far 0 65 0 - 5.1-10.5 HD3 PRO 112 - H GLU 90 far 0 65 0 - 5.1-11.5 HA LEU 93 - H GLU 90 far 0 65 0 - 5.9-9.1 HA LEU 45 - H GLU 390 far 0 90 0 - 6.3-17.3 HA GLU 113 - H GLU 390 far 0 85 0 - 6.4-13.3 HA3 GLY 94 - H GLU 90 far 0 98 0 - 6.6-9.3 HA LEU 84 - H GLU 390 far 0 90 0 - 6.7-12.0 HA LEU 84 - H GLU 90 far 0 90 0 - 7.4-11.1 HA2 GLY 94 - H GLU 90 far 0 78 0 - 7.8-10.5 HA GLU 113 - H GLU 90 far 0 85 0 - 8.4-11.1 HA LEU 45 - H GLU 90 far 0 90 0 - 8.8-17.8 Violated in 16 structures by 3.45 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 11 assignments used, quality = 0.90: H GLU 90 + H LEU 89 OK 90 97 93 100 1.8-3.8 404=97, 4.6/1131=37, 1143/6.0=22, 4.8/3198=20...(13) H GLU 90 - H LEU 389 far 10 97 10 - 2.1-6.8 H GLY 94 - H LEU 389 far 0 87 0 - 5.5-12.7 H ALA 63 - H LEU 389 far 0 60 0 - 6.2-11.1 H ALA 117 - H GLN 401 far 0 87 0 - 6.4-18.0 H ALA 63 - H LEU 89 far 0 60 0 - 6.5-12.4 H GLY 94 - H GLN 101 far 0 70 0 - 7.2-11.1 H GLY 94 - H LEU 89 far 0 87 0 - 7.3-10.7 H GLY 94 - H GLN 401 far 0 70 0 - 8.7-15.3 H ALA 117 - H LEU 89 far 0 100 0 - 9.1-15.4 H ALA 117 - H GLN 101 far 0 87 0 - 9.9-12.3 Violated in 4 structures by 0.02 A. Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 2 out of 2 assignments used, quality = 0.94: H PHE 92 + H GLN 91 OK 91 99 100 92 1.5-2.9 420=60, 427/3.0=21, 406/403=19, 4.0/1158=18...(15) H PHE 92 + H GLN 391 OK 32 99 40 81 2.0-6.1 4.5/1149=26, 420=25, 2769/1159=14, 3.0/1151=13...(16) Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A): 1 out of 6 assignments used, quality = 0.65: HA ARG 48 + HE21 GLN 391 OK 65 97 75 90 1.7-8.0 1996=68, 1995/1.7=57, 3.4/1064=16, ~1162=12 HA ARG 48 - HE21 GLN 91 far 14 97 15 - 4.0-7.4 HA ARG 66 - HE21 GLN 391 far 0 76 0 - 6.4-15.2 HD2 PRO 97 - HE21 GLN 391 far 0 100 0 - 7.7-15.8 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 8.3-13.2 HD3 PRO 58 - HE21 GLN 91 far 0 99 0 - 8.6-17.2 Violated in 4 structures by 0.53 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 5.50 A increased from 4.98 A): 2 out of 9 assignments used, quality = 0.70: HA GLN 91 + HE21 GLN 391 OK 48 100 50 96 3.2-9.5 1859=43, 1858/1.7=35, 3.9/3227=25, 3.9/1063=25...(13) HA GLN 91 + HE21 GLN 91 OK 42 100 43 100 2.7-6.3 5.5=98, 1858/1.7=48, ~1155=31, 427/6.7=18...(6) HA PHE 92 - HE21 GLN 91 poor 15 81 25 73 5.0-7.6 8.4=28, 3232/1720=25, 5.4/1859=18, 380/4.0=18...(8) HA PHE 92 - HE21 GLN 391 far 0 81 0 - 5.7-9.8 HA ARG 46 - HE21 GLN 391 far 0 98 0 - 7.7-14.0 HA GLN 59 - HE21 GLN 91 far 0 90 0 - 7.9-14.2 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 8.0-13.6 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 8.5-14.8 HA GLN 59 - HE21 GLN 391 far 0 90 0 - 9.7-13.5 Violated in 8 structures by 0.14 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 1 out of 6 assignments used, quality = 0.33: HA ALA 95 + HE21 GLN 91 OK 33 95 38 92 4.0-8.1 2.1/1720=64, ~1719=58, ~1162=39, ~3310=11 HA ALA 95 - HE21 GLN 391 poor 19 95 20 - 2.2-10.7 HA CYS 49 - HE21 GLN 391 far 2 85 3 - 5.0-11.0 HA LEU 87 - HE21 GLN 391 far 0 92 0 - 6.1-14.6 HA CYS 49 - HE21 GLN 91 far 0 85 0 - 6.1-12.1 HA LEU 87 - HE21 GLN 91 far 0 92 0 - 6.9-13.8 Violated in 10 structures by 0.74 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE21 GLN 91 - HE22 GLN 391 far 17 99 18 - 3.0-5.1 HE22 GLN 105 - HE22 GLN 391 far 0 90 0 - 9.5-17.5 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 12 99 13 - 3.0-5.1 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.96 A increased from 3.73 A): 2 out of 7 assignments used, quality = 0.92: H LEU 93 + H PHE 92 OK 89 99 90 100 2.7-4.4 421=99, 444/429=59, 422/430=42, 3246/4.0=25...(23) H LEU 62 + H PHE 92 OK 23 81 33 89 2.1-11.5 3.0/428=53, 3.6/1166=47, 4.4/1172=12, 3242/3.0=10...(15) H LEU 93 - H PHE 392 far 0 99 0 - 4.3-6.7 H GLN 64 - H PHE 92 far 0 96 0 - 4.6-13.3 H LEU 62 - H PHE 392 far 0 81 0 - 4.9-8.4 H GLN 64 - H PHE 392 far 0 96 0 - 7.1-10.4 H LEU 45 - H PHE 392 far 0 57 0 - 9.0-17.0 Violated in 1 structures by 0.02 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.98: H GLN 91 + H PHE 92 OK 97 100 100 97 1.5-2.9 413=74, 3.0/427=24, 403/406=21, 1157/1164=20...(18) H GLN 91 + H PHE 392 OK 40 100 45 89 2.0-6.1 1149/4.4=30, 413=26, 1159/2769=16, 1151/3.0=15...(21) H ALA 115 - H PHE 392 far 0 65 0 - 7.7-12.0 H ALA 115 - H PHE 92 far 0 65 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.91 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.89: H PHE 92 + H LEU 93 OK 89 100 90 99 2.7-4.4 419=76, 429/444=58, 430/422=40, 4.0/3246=23...(21) H PHE 92 - H LEU 393 far 0 100 0 - 4.3-6.7 Violated in 2 structures by 0.04 A. Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.89: H LEU 93 + H GLY 94 OK 89 99 90 100 2.4-3.6 438=93, 3.6/435=42, 765/4.6=30, 3294/1180=29...(19) H LEU 93 - H GLY 394 far 5 99 5 - 2.4-7.1 H LEU 62 - H GLY 94 far 0 81 0 - 3.9-12.8 H LEU 62 - H GLY 394 far 0 81 0 - 5.9-9.5 H GLN 64 - H GLY 94 far 0 96 0 - 6.7-15.8 H GLN 64 - H GLY 394 far 0 96 0 - 8.2-12.7 Violated in 3 structures by 0.01 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 1.5-2.4 431=100, 435/3241=23, 1177/2.9=23, 434/3.0=18...(13) H ALA 61 - H ALA 95 far 12 97 13 - 2.7-13.7 H GLY 94 - H ALA 395 far 0 100 0 - 3.6-8.2 H ALA 61 - H ALA 395 far 0 97 0 - 6.9-9.3 H ALA 117 - H ALA 395 far 0 85 0 - 8.7-14.3 H ALA 117 - H ALA 95 far 0 85 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 2 out of 10 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 3.4-4.2 4.5=100 QD PHE 92 + H PHE 392 OK 48 99 50 98 2.5-7.2 1149/4.6=45, 129=26, 2402/1171=21, 2.4/3247=20...(28) HZ PHE 92 - H PHE 392 far 0 87 0 - 5.0-11.5 H LEU 96 - H PHE 392 far 0 71 0 - 6.2-13.8 HE22 GLN 59 - H PHE 92 far 0 100 0 - 6.4-14.5 H LEU 96 - H PHE 92 far 0 71 0 - 6.5-9.8 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.3-7.9 H PHE 50 - H PHE 92 far 0 92 0 - 8.6-14.2 H PHE 50 - H PHE 392 far 0 92 0 - 8.6-11.6 HE22 GLN 59 - H PHE 392 far 0 100 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 1 out of 6 assignments used, quality = 0.34: QE PHE 47 + H PHE 392 OK 34 100 35 96 3.9-7.4 3154/3158=55, 314/3.9=54, 2762/2769=34, 2397/2401=23...(11) QE PHE 47 - H PHE 92 far 15 100 15 - 4.8-8.3 H GLU 67 - H PHE 92 far 0 81 0 - 7.0-13.4 HZ2 TRP 72 - H PHE 392 far 0 100 0 - 7.9-13.3 H GLU 67 - H PHE 392 far 0 81 0 - 8.1-11.6 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 8.5-13.1 Violated in 16 structures by 1.01 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.50 A increased from 5.06 A): 2 out of 6 assignments used, quality = 0.60: H ALA 95 + H PHE 92 OK 47 100 48 100 4.7-6.1 3241/3.0=82, 431/430=79, 439/421=47, 1111/1728=39...(11) H ALA 95 + H PHE 392 OK 25 100 30 82 4.2-9.7 1111/1728=31, 1860/3.6=29, 439/421=20, 3241/3243=19...(10) HE21 GLN 59 - H PHE 92 far 0 100 0 - 6.2-14.3 HE21 GLN 101 - H PHE 92 far 0 100 0 - 6.6-11.4 HE21 GLN 101 - H PHE 392 far 0 100 0 - 6.6-13.5 HE21 GLN 59 - H PHE 392 far 0 100 0 - 8.1-11.5 Violated in 5 structures by 0.07 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 4 out of 11 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 2.4-3.6 3.6=97, 3.0/413=40, 5.9/429=21, 1863/421=15...(14) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.5-2.9 3.0=100 HA PHE 92 + H PHE 392 OK 32 93 45 77 1.3-7.1 3243=19, 2394/2401=14, 3.0/3247=11, 3.7/424=11...(21) HA GLN 91 + H PHE 392 OK 25 98 35 72 2.3-7.7 3219/2401=17, 3.0/420=15, 378/3.9=10, 379/4.9=7...(19) HA PRO 112 - H PHE 92 far 0 100 0 - 3.9-8.3 HA GLN 59 - H PHE 92 far 0 76 0 - 4.6-13.0 HA PRO 112 - H PHE 392 far 0 100 0 - 5.0-9.4 HA GLN 59 - H PHE 392 far 0 76 0 - 7.0-9.5 HB3 SER 111 - H PHE 392 far 0 92 0 - 8.1-14.7 HB3 SER 111 - H PHE 92 far 0 92 0 - 9.4-14.0 HA GLN 105 - H PHE 92 far 0 100 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 1 out of 7 assignments used, quality = 0.30: HA LEU 62 + H PHE 92 OK 30 73 50 81 2.4-9.9 4.9/1166=41, 3.9/1172=15, 3222/5.4=15, 3.0/419=14...(14) HA LEU 93 - H PHE 392 far 5 100 5 - 2.0-9.2 HA2 GLY 94 - H PHE 392 far 3 100 3 - 3.8-9.5 HA LEU 62 - H PHE 392 far 2 73 3 - 4.2-7.3 HA LEU 93 - H PHE 92 far 0 100 0 - 4.7-6.3 HA2 GLY 94 - H PHE 92 far 0 100 0 - 5.6-7.4 HA LEU 45 - H PHE 392 far 0 99 0 - 7.1-16.8 Violated in 12 structures by 3.06 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.74: HB2 PHE 92 + H PHE 92 OK 74 89 95 88 2.2-3.7 4.0=54, 444/421=34, 2.4/129=19, ~108=15...(12) HB2 PHE 92 - H PHE 392 far 9 89 10 - 1.6-6.4 HD2 ARG 66 - H PHE 392 far 0 100 0 - 6.7-12.8 HD2 ARG 66 - H PHE 92 far 0 100 0 - 7.5-14.8 Violated in 2 structures by 0.03 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.87: H PHE 92 + H GLY 94 OK 87 99 88 100 3.7-5.4 3.0/435=83, 421/422=70, 4.0/437=48, 426/431=33...(16) H PHE 92 - H GLY 394 far 12 99 13 - 3.4-8.1 Violated in 3 structures by 0.13 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 1 out of 7 assignments used, quality = 0.99: H ALA 95 + H GLY 94 OK 99 100 100 99 1.5-2.4 423=98, 3241/435=23, 2.9/1177=22, 3.0/434=18...(13) HE21 GLN 101 - H GLY 94 far 5 100 5 - 2.8-7.4 H ALA 95 - H GLY 394 far 0 100 0 - 3.6-8.2 HE21 GLN 59 - H GLY 94 far 0 100 0 - 3.8-13.8 HE21 GLN 101 - H GLY 394 far 0 100 0 - 5.4-9.6 H GLY 57 - H GLY 94 far 0 100 0 - 6.3-19.5 HE21 GLN 59 - H GLY 394 far 0 100 0 - 6.6-10.2 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.94 A increased from 4.39 A): 4 out of 6 assignments used, quality = 0.98: QD PHE 92 + H GLY 94 OK 82 93 88 100 1.4-4.9 3.7/435=77, 4.6/422=67, 2.4/437=67, 4.5/430=53...(18) H LEU 96 + H GLY 94 OK 67 100 68 99 3.1-6.1 445/431=90, 3.6/1177=46, 3.6/434=44, 461/2.9=43...(8) QD PHE 92 + H GLY 394 OK 43 93 53 89 3.4-7.3 2.2/130=26, 3289/4.8=22, 3296/4.8=20, 3284/5.4=19...(16) H LEU 96 + H GLY 394 OK 30 100 35 87 3.8-11.6 3.0/3368=57, 461/3.0=29, 3.6/1177=23, 1188/1181=22...(7) HE22 GLN 59 - H GLY 94 far 9 87 10 - 4.5-13.8 HE22 GLN 59 - H GLY 394 far 0 87 0 - 6.6-9.9 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 1 out of 6 assignments used, quality = 0.35: HE22 GLN 101 + H GLY 94 OK 35 96 38 99 2.8-6.9 447/431=60, 3302/2.9=58, 3306/2.9=57, 3.5/1174=53...(10) HE21 GLN 91 - H GLY 94 far 3 60 5 - 4.2-8.2 HE21 GLN 91 - H GLY 394 far 0 60 0 - 4.8-10.2 HE22 GLN 101 - H GLY 394 far 0 96 0 - 5.0-10.1 HE22 GLN 105 - H GLY 94 far 0 99 0 - 5.0-9.8 HE22 GLN 105 - H GLY 394 far 0 99 0 - 7.6-11.6 Violated in 13 structures by 0.65 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 2 out of 2 assignments used, quality = 0.98: HA ALA 95 + H GLY 94 OK 97 100 98 100 4.0-5.1 3.0/431=97, 2.1/1177=62, 6.3=58, 8.8/1180=21...(10) HA ALA 95 + H GLY 394 OK 25 100 30 84 4.6-10.7 5.4/3368=44, 2.1/1177=31, ~1715=17, 6.2/1181=17...(10) Violated in 0 structures by 0.00 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 1 out of 11 assignments used, quality = 0.78: HA PHE 92 + H GLY 94 OK 78 93 88 96 2.9-4.9 3.6/422=52, 3.0/430=40, 3241/431=35, 3.0/437=32...(13) HA GLN 91 - H GLY 394 far 17 98 18 - 2.7-10.0 HA GLN 59 - H GLY 94 far 11 76 15 - 3.3-13.2 HA GLN 91 - H GLY 94 far 5 98 5 - 3.7-8.4 HA PHE 92 - H GLY 394 far 0 93 0 - 3.9-7.9 HA PRO 112 - H GLY 94 far 0 100 0 - 4.8-11.0 HA GLN 59 - H GLY 394 far 0 76 0 - 5.8-9.6 HA PRO 112 - H GLY 394 far 0 100 0 - 6.6-10.2 HA GLN 105 - H GLY 94 far 0 100 0 - 7.0-13.5 HB3 SER 111 - H GLY 94 far 0 92 0 - 9.2-15.9 HB3 SER 111 - H GLY 394 far 0 92 0 - 9.8-14.8 Violated in 1 structures by 0.10 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 9 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.6-3.0 2.9=100 HA3 GLY 94 + H GLY 94 OK 73 73 100 100 2.3-2.7 2.9=100 HA LEU 93 + H GLY 94 OK 36 96 40 95 2.6-3.5 3.6=55, 2.9/422=39, 3.9/1180=22, 2.9/3283=20...(17) HA2 GLY 94 - H GLY 394 far 2 99 3 - 1.6-7.5 HA3 GLY 94 - H GLY 394 far 2 73 3 - 1.8-8.1 HA LEU 93 - H GLY 394 far 0 96 0 - 3.6-6.8 HA LEU 62 - H GLY 94 far 0 89 0 - 5.6-11.9 HA LEU 62 - H GLY 394 far 0 89 0 - 6.4-9.8 HA LEU 45 - H GLY 394 far 0 100 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 5.21 A increased from 4.63 A): 1 out of 2 assignments used, quality = 0.92: HB2 PHE 92 + H GLY 94 OK 92 100 93 100 3.8-5.4 3.0/435=91, 444/422=85, 4.0/430=64, 7.0=42...(12) HB2 PHE 92 - H GLY 394 far 15 100 15 - 4.1-7.9 Violated in 1 structures by 0.01 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 6 assignments used, quality = 0.95: H GLY 94 + H LEU 93 OK 95 100 95 100 2.4-3.6 422=99, 435/3.6=44, 4.6/765=32, 1180/3294=31...(19) H GLY 94 - H LEU 393 far 5 100 5 - 2.4-7.1 H ALA 61 - H LEU 93 far 0 97 0 - 4.6-13.3 H ALA 117 - H LEU 393 far 0 85 0 - 7.9-11.9 H ALA 117 - H LEU 93 far 0 85 0 - 7.9-11.1 H ALA 61 - H LEU 393 far 0 97 0 - 8.1-10.0 Violated in 1 structures by 0.01 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.97 A increased from 4.42 A): 2 out of 9 assignments used, quality = 0.91: H ALA 95 + H LEU 93 OK 85 97 88 100 3.6-5.3 431/422=85, 3241/3.6=64, 3.4/3305=54, 3.4/3309=54...(17) H ALA 95 + H LEU 393 OK 37 97 43 89 3.1-8.7 ~3274=43, 1113/3357=32, 2.9/1726=17, 426/4.7=15...(14) HE21 GLN 59 - H LEU 93 far 17 99 18 - 2.5-12.9 HE21 GLN 101 - H LEU 93 far 12 100 13 - 4.4-8.8 HE21 GLN 101 - H LEU 393 far 0 100 0 - 5.2-10.5 HE21 GLN 64 - H LEU 93 far 0 63 0 - 6.3-18.1 HE21 GLN 59 - H LEU 393 far 0 99 0 - 6.3-10.4 H GLY 57 - H LEU 93 far 0 99 0 - 9.0-19.1 HE21 GLN 64 - H LEU 393 far 0 63 0 - 10.0-15.3 Violated in 1 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 4.47 A increased from 3.98 A): 2 out of 9 assignments used, quality = 0.98: QD PHE 92 + H LEU 93 OK 95 100 95 100 1.6-4.5 4.6=93, 2.4/444=87, 108/3.6=53, 4.5/421=52...(26) QD PHE 92 + H LEU 393 OK 53 100 55 96 0.8-6.0 106=22, 2.4/3249=20, 3289/3294=19, 1149/7.7=19...(24) HZ PHE 92 - H LEU 393 poor 14 71 33 61 2.9-10.2 171/3.8=28, ~112=13, 3.8/106=12, 5.8/3249=10...(9) HE22 GLN 59 - H LEU 93 far 10 100 10 - 4.0-12.9 HZ PHE 92 - H LEU 93 far 5 71 8 - 3.8-7.8 H LEU 96 - H LEU 393 far 0 87 0 - 4.8-12.4 H LEU 96 - H LEU 93 far 0 87 0 - 5.4-8.5 HE22 GLN 59 - H LEU 393 far 0 100 0 - 6.9-10.2 H PHE 50 - H LEU 93 far 0 78 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + H LEU 393 far 0 100 0 - 6.5-10.4 QE PHE 47 + H LEU 93 far 0 100 0 - 6.6-10.9 Violated in 20 structures by 3.26 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 4 out of 11 assignments used, quality = 0.97: HA PHE 92 + H LEU 93 OK 93 93 100 100 2.8-3.6 3.6=100 HA PHE 92 + H LEU 393 OK 28 93 40 74 1.5-7.2 3.0/3249=14, 3.7/440=13, 3242=12, 3.0/3246=10...(19) HA PRO 112 + H LEU 93 OK 23 100 40 58 1.9-7.8 3279/4.7=36, 3278/3294=15, 3744/3197=7, 385/444=6...(7) HA GLN 91 + H LEU 93 OK 21 98 25 86 2.9-7.0 3.6/421=50, 5.9/444=26, 1863=22, 1861/422=17...(10) HA GLN 59 - H LEU 93 far 11 76 15 - 2.1-11.8 HA PRO 112 - H LEU 393 far 2 100 3 - 3.3-8.0 HA GLN 91 - H LEU 393 far 2 98 3 - 3.9-9.8 HB3 SER 111 - H LEU 393 far 0 92 0 - 6.2-12.4 HA GLN 59 - H LEU 393 far 0 76 0 - 6.3-9.2 HA GLN 105 - H LEU 93 far 0 100 0 - 7.3-12.6 HB3 SER 111 - H LEU 93 far 0 92 0 - 7.7-12.8 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.4-2.9 2.9=100 HA LEU 93 - H LEU 393 far 17 100 18 - 2.2-6.2 HA2 GLY 94 - H LEU 393 far 2 99 3 - 2.2-8.3 HA2 GLY 94 - H LEU 93 far 0 99 0 - 4.9-5.7 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 4 assignments used, quality = 0.94: HB2 PHE 92 + H LEU 93 OK 94 98 100 96 1.4-3.6 4.7=45, 429/421=44, 1.8/3246=28, 437/422=27...(17) HB2 PHE 92 - H LEU 393 far 12 98 13 - 3.5-6.6 HD2 ARG 66 - H LEU 393 far 0 100 0 - 9.3-14.9 HD2 ARG 66 - H LEU 93 far 0 100 0 - 9.9-15.9 Violated in 1 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 1 out of 6 assignments used, quality = 0.57: H LEU 96 + H ALA 95 OK 57 100 68 84 2.1-4.3 3.6/1111=44, 452=34, 461/3.4=18, 4.9/1113=15...(10) QD PHE 92 - H ALA 95 far 7 93 8 - 2.0-5.1 HE22 GLN 59 - H ALA 95 far 0 87 0 - 4.2-13.2 H LEU 96 - H ALA 395 far 0 100 0 - 4.6-9.9 QD PHE 92 - H ALA 395 far 0 93 0 - 4.7-7.4 HE22 GLN 59 - H ALA 395 far 0 87 0 - 6.2-9.3 Violated in 4 structures by 0.18 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 91 + H ALA 95 poor 20 100 20 - 3.4-6.8 HE22 GLN 91 + H ALA 395 far 17 100 18 - 2.2-9.4 Violated in 15 structures by 0.75 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.33: HE22 GLN 101 + H ALA 95 OK 33 96 35 98 1.7-6.7 433/431=64, 3302/3.4=55, 3306/3.4=54, ~455=36...(11) HE21 GLN 91 - H ALA 395 far 6 60 10 - 3.1-9.5 HE21 GLN 91 - H ALA 95 far 2 60 3 - 4.4-7.9 HE22 GLN 105 - H ALA 95 far 0 99 0 - 5.4-10.6 HE22 GLN 101 - H ALA 395 far 0 96 0 - 6.4-9.1 HE22 GLN 105 - H ALA 395 far 0 99 0 - 9.2-12.5 Violated in 11 structures by 0.61 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.3-2.9 3.0=100 HA ALA 95 - H ALA 395 far 0 95 0 - 5.5-8.5 HA CYS 49 - H ALA 395 far 0 85 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 4.35 A increased from 3.86 A): 2 out of 8 assignments used, quality = 0.87: HA PHE 92 + H ALA 95 OK 84 99 85 99 3.0-5.6 3241=76, 435/431=68, 3232/2.9=39, 3.6/439=32...(12) HA GLN 91 + H ALA 395 OK 21 89 50 46 1.8-11.9 1860=19, 3.6/426=14, 1861/431=8, 6.9/439=6...(7) HA GLN 91 - H ALA 95 far 0 89 0 - 4.7-7.7 HA PHE 92 - H ALA 395 far 0 99 0 - 5.0-9.7 HA PRO 112 - H ALA 95 far 0 99 0 - 6.5-12.1 HA PRO 112 - H ALA 395 far 0 99 0 - 7.6-11.6 HA GLN 105 - H ALA 95 far 0 95 0 - 7.7-13.8 HA ILE 100 - H ALA 95 far 0 73 0 - 9.4-12.9 Violated in 1 structures by 0.06 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.54 A increased from 3.34 A): 2 out of 9 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 99 99 100 100 2.8-3.5 3.4=100 HA3 GLY 94 + H ALA 95 OK 73 73 100 100 2.7-3.5 3.4=100 HA3 GLY 94 - H ALA 395 far 6 73 8 - 2.4-9.8 HA LEU 93 - H ALA 95 far 5 96 5 - 3.5-4.6 HA2 GLY 94 - H ALA 395 far 2 99 3 - 3.5-9.0 HA LEU 93 - H ALA 395 far 0 96 0 - 4.3-8.5 HA LEU 62 - H ALA 95 far 0 89 0 - 6.5-11.7 HA LEU 62 - H ALA 395 far 0 89 0 - 7.2-10.2 HA LEU 45 - H ALA 395 far 0 100 0 - 9.4-18.1 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 22 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.3-2.9 3.0=100 HA LEU 89 - H LEU 389 poor 19 93 25 82 2.0-7.1 3191=17, 3.0/3188=11, 865/4.7=10, 852/3.9=10...(22) HA GLN 91 - H LEU 389 far 0 83 0 - 4.1-10.3 QA GLY 121 - H GLN 401 far 0 51 0 - 4.9-20.4 HA GLN 91 - H LEU 89 far 0 83 0 - 6.0-8.4 HA ALA 116 - H GLN 401 far 0 56 0 - 6.9-16.4 HA GLN 59 - H LEU 389 far 0 99 0 - 7.3-12.6 HA GLN 59 - H LEU 89 far 0 99 0 - 7.5-13.7 QA GLY 121 - H GLN 101 far 0 51 0 - 7.7-11.1 HA ALA 115 - H GLN 101 far 0 78 0 - 7.8-10.5 HA ALA 116 - H GLN 101 far 0 56 0 - 7.8-9.9 HA ALA 115 - H LEU 389 far 0 95 0 - 7.9-15.6 HA GLN 105 - H GLN 101 far 0 58 0 - 8.0-9.2 QA GLY 106 - H GLN 101 far 0 87 0 - 8.0-9.6 QA GLY 127 - H GLN 101 far 0 70 0 - 8.1-19.1 HA GLN 59 - H GLN 101 far 0 86 0 - 8.8-17.9 QA GLY 127 - H GLN 401 far 0 70 0 - 8.8-28.1 HA GLN 82 - H LEU 89 far 0 100 0 - 9.1-14.4 HA GLN 82 - H LEU 389 far 0 100 0 - 9.2-15.5 HA ALA 116 - H LEU 89 far 0 71 0 - 9.3-14.9 HA ALA 115 - H LEU 89 far 0 95 0 - 9.3-13.9 HA ALA 116 - H LEU 389 far 0 71 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 4.17 A increased from 3.34 A): 2 out of 8 assignments used, quality = 0.98: H ALA 95 + H LEU 96 OK 97 100 98 100 2.1-4.3 445=100, 1111/3.6=72, 3.4/461=31, 1113/4.9=29...(12) HE21 GLN 101 + H LEU 96 OK 28 100 30 92 1.7-7.3 3.5/1184=49, 475/462=32, 1201/1188=30, 3.5/1183=26...(10) HE21 GLN 59 - H LEU 96 far 12 100 13 - 3.3-13.5 H GLY 57 - H LEU 96 lone 5 100 33 14 2.4-18.7 4.8/2162=12, 3364/3.8=2 H ALA 95 - H LEU 396 far 0 100 0 - 4.6-9.9 HE21 GLN 59 - H LEU 396 far 0 100 0 - 5.8-9.2 HE21 GLN 101 - H LEU 396 far 0 100 0 - 5.9-11.5 H GLY 57 - H LEU 396 far 0 100 0 - 7.5-10.7 Violated in 2 structures by 0.00 A. Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.3-4.0 224/454=84, 466=80, 3.6/469=72, 3.0/2032=56...(11) Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 1 out of 9 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 1.8-2.4 231=94, 3.0/474=39, 3495/1136=25, 237/1137=23...(19) H ARG 103 - H GLN 101 far 0 97 0 - 3.6-4.4 HZ2 TRP 72 - H LEU 389 far 0 87 0 - 4.2-12.4 QE PHE 47 - H LEU 389 far 0 87 0 - 4.9-9.7 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 6.2-10.9 H GLU 67 - H LEU 389 far 0 64 0 - 6.6-11.7 QE PHE 47 - H LEU 89 far 0 87 0 - 6.8-9.2 H GLU 67 - H LEU 89 far 0 64 0 - 7.9-11.9 H TRP 72 - H LEU 389 far 0 64 0 - 8.8-16.9 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 1 out of 11 assignments used, quality = 0.29: HA2 GLY 94 + HE21 GLN 101 OK 29 92 35 90 2.1-6.3 3302/1.7=44, ~3306=34, ~433=26, ~447=23...(11) HA LEU 93 - HE21 GLN 101 poor 14 83 30 56 2.6-6.4 456/1.7=27, 2.9/1199=12, 3261/1201=10, 1865=8...(7) HA3 GLY 94 - HE21 GLN 101 far 5 90 5 - 2.6-7.7 HA2 GLY 94 - HE21 GLN 401 far 0 92 0 - 4.1-9.8 HA3 GLY 94 - HE21 GLN 401 far 0 90 0 - 4.7-11.0 HA LEU 93 - HE21 GLN 401 far 0 83 0 - 4.9-9.8 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 5.5-10.5 HA GLU 113 - HE21 GLN 101 far 0 68 0 - 6.7-14.6 HA VAL 104 - HE21 GLN 401 far 0 71 0 - 7.6-14.8 HA GLU 113 - HE21 GLN 401 far 0 68 0 - 8.1-14.5 HA LEU 62 - HE21 GLN 401 far 0 98 0 - 9.7-15.3 Violated in 12 structures by 0.95 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 2 out of 11 assignments used, quality = 0.48: HA2 GLY 94 + HE22 GLN 101 OK 33 92 38 97 1.7-6.1 455/1.7=53, 3302=52, 1.8/3306=50, 2.9/433=40...(8) HA LEU 93 + HE22 GLN 101 OK 22 83 33 81 2.0-6.2 3.6/433=35, 455/1.7=26, 5.3/3302=25, 5.3/3306=24...(7) HA3 GLY 94 - HE22 GLN 101 far 7 90 8 - 2.6-7.5 HA2 GLY 94 - HE22 GLN 401 far 2 92 3 - 3.7-10.0 HA3 GLY 94 - HE22 GLN 401 far 0 90 0 - 4.2-11.2 HA LEU 93 - HE22 GLN 401 far 0 83 0 - 4.7-9.4 HA VAL 104 - HE22 GLN 101 far 0 71 0 - 5.0-10.0 HA GLU 113 - HE22 GLN 101 far 0 68 0 - 7.2-14.2 HA GLU 113 - HE22 GLN 401 far 0 68 0 - 8.2-15.0 HA VAL 104 - HE22 GLN 401 far 0 71 0 - 8.4-15.2 HA LEU 62 - HE22 GLN 401 far 0 98 0 - 8.9-14.9 Violated in 9 structures by 0.30 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.4-3.2 467=99, 1134/1213=62, 3531/1214=47, 1793/2.9=35...(20) H GLY 127 - H ALA 402 far 0 96 0 - 8.5-32.4 H ALA 116 - H ALA 402 far 0 100 0 - 8.6-16.6 H GLN 59 - H ALA 102 far 0 96 0 - 8.7-19.3 H GLY 127 - H ALA 102 far 0 96 0 - 9.9-22.8 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 100 100 100 100 2.2-2.8 230=98, 242/2.9=58, 5.4/1211=20, ~3558=17...(18) H ILE 100 - H ALA 102 far 0 100 0 - 3.7-4.6 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 2.1-3.6 3.6=100 HA ALA 95 - H LEU 396 far 0 100 0 - 5.8-9.9 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 2.6-2.9 3.0=100 HA GLU 90 - H LEU 396 far 0 76 0 - 4.9-18.2 HA LEU 96 - H LEU 396 far 0 99 0 - 6.6-10.6 HA GLU 90 - H LEU 96 far 0 76 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 2 out of 11 assignments used, quality = 0.60: HA2 GLY 94 + H LEU 96 OK 43 92 50 94 2.9-5.8 3.4/445=64, 3332/1188=48, 4.9/1721=33, 6.5=22...(9) HA2 GLY 94 + H LEU 396 OK 30 92 50 65 1.9-12.2 3340/4.1=35, ~3368=21, 3330/4.6=17, ~3341=7...(6) HA3 GLY 94 - H LEU 396 poor 12 90 33 40 1.7-13.1 ~3368=21, 1715/3.6=9, 3341/3.0=7, 2.9/432=6 HA3 GLY 94 - H LEU 96 far 5 90 5 - 2.9-6.3 HA LEU 93 - H LEU 96 far 2 83 3 - 3.9-7.1 HA LEU 93 - H LEU 396 far 0 83 0 - 4.8-11.9 HA LEU 62 - H LEU 96 far 0 98 0 - 7.2-13.7 HA LEU 62 - H LEU 396 far 0 98 0 - 7.9-13.2 HA GLU 113 - H LEU 396 far 0 68 0 - 8.5-15.5 HA VAL 104 - H LEU 96 far 0 71 0 - 8.6-13.0 HA GLU 113 - H LEU 96 far 0 68 0 - 8.7-15.0 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.35: HA GLN 101 + H LEU 96 OK 35 100 35 100 3.8-7.6 3331/1188=74, 3.8/1184=61, 3509/3.8=60, 1752/1189=49...(11) Violated in 13 structures by 0.98 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.4-4.8 4.8=100 HB2 PHE 50 - H LEU 396 far 0 68 0 - 6.7-10.6 HD3 PRO 97 - H LEU 396 far 0 100 0 - 7.3-12.2 HB2 PHE 50 - H LEU 96 far 0 68 0 - 8.4-13.3 Violated in 0 structures by 0.00 A. Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.7-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.3-3.5 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.7-8.5 HA ARG 103 - H GLU 99 far 0 68 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 1 out of 10 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 99 100 100 99 3.8-4.0 2.5/1190=85, 5.6=66, 1.8/3444=64, 8.2/1192=21...(6) HD2 PRO 97 - H GLU 99 far 0 83 0 - 5.3-6.5 HA GLU 54 - H GLU 99 far 0 99 0 - 5.8-23.5 HD3 PRO 58 - H GLU 99 far 0 76 0 - 5.8-20.4 QA GLY 128 - H GLU 99 far 0 100 0 - 6.1-23.5 HD3 PRO 58 - H GLU 399 far 0 76 0 - 7.2-12.0 QA GLY 128 - H GLU 399 far 0 100 0 - 7.5-33.8 HD2 PRO 126 - H GLU 399 far 0 90 0 - 7.7-32.6 HA GLU 54 - H GLU 399 far 0 99 0 - 7.9-9.9 HD2 PRO 126 - H GLU 99 far 0 90 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 4 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.3-4.0 453=100, 454/224=91, 469/3.6=80, 2032/3.0=67...(11) H GLY 127 - H GLU 99 far 0 100 0 - 6.7-21.5 H GLY 127 - H GLU 399 far 0 100 0 - 7.9-33.2 H GLN 59 - H GLU 99 far 0 100 0 - 9.2-19.9 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.4-3.2 457=93, 1213/1134=60, 1214/4.0=43, 2.9/1793=32...(20) H GLY 106 - H GLN 101 far 0 78 0 - 7.1-8.7 H LEU 45 - H LEU 389 far 0 62 0 - 7.3-18.9 Violated in 1 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 1 out of 8 assignments used, quality = 0.29: QD PHE 92 + H LEU 389 OK 29 77 43 90 2.3-9.3 3200/4.8=54, 1149/7.6=19, 2760/4.3=19, 2.4/473=18...(12) QD PHE 92 - H LEU 89 far 10 77 13 - 4.3-8.3 H LEU 96 - H GLN 101 far 0 100 0 - 5.0-7.9 HE22 GLN 59 - H GLN 101 far 0 87 0 - 5.7-16.3 HE22 GLN 59 - H GLN 401 far 0 87 0 - 6.9-11.2 QD PHE 92 - H GLN 101 far 0 93 0 - 6.9-10.6 H LEU 96 - H LEU 389 far 0 87 0 - 8.7-18.2 HE22 GLN 59 - H LEU 89 far 0 70 0 - 9.2-16.7 Violated in 9 structures by 1.62 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.98 A increased from 3.53 A): 1 out of 8 assignments used, quality = 0.90: HA PRO 98 + H GLN 101 OK 90 100 90 100 3.0-4.2 3438=96, 3435/454=45, 3437/467=41, 3.6/453=41...(17) HA LEU 86 - H LEU 89 far 9 51 18 - 3.6-6.9 HA LEU 86 - H LEU 389 far 3 51 5 - 3.6-9.6 HA GLU 99 - H GLN 101 far 0 96 0 - 4.3-5.0 HA ARG 103 - H GLN 101 far 0 85 0 - 6.4-7.0 HA LEU 118 - H GLN 401 far 0 60 0 - 8.5-18.8 HA LEU 118 - H GLN 101 far 0 60 0 - 9.1-11.0 HA PRO 98 - H GLN 401 far 0 100 0 - 9.8-17.5 Violated in 2 structures by 0.01 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 0 out of 24 assignments used, quality = 0.00: HD3 PRO 112 + H LEU 389 far 8 51 15 - 2.7-8.6 HA LEU 62 + H LEU 389 far 7 87 8 - 3.3-8.9 HD3 PRO 112 + H LEU 89 far 5 51 10 - 2.2-9.0 HA LEU 62 + H LEU 89 far 4 87 5 - 3.7-9.8 HA ARG 66 + H LEU 389 far 2 64 3 - 3.9-10.6 HA LEU 84 + H LEU 389 far 0 74 0 - 4.9-11.1 HA ARG 66 + H LEU 89 far 0 64 0 - 5.7-9.7 HA2 GLY 94 + H GLN 101 far 0 78 0 - 5.7-11.0 HA LEU 84 + H LEU 89 far 0 74 0 - 5.8-10.2 HA LEU 93 + H LEU 389 far 0 51 0 - 5.8-12.4 HA GLU 113 + H LEU 389 far 0 68 0 - 5.8-11.0 HA GLU 113 + H LEU 89 far 0 68 0 - 5.9-10.7 HA LEU 93 + H LEU 89 far 0 51 0 - 6.0-10.4 HA2 GLY 94 + H GLN 401 far 0 78 0 - 6.2-15.7 HA3 GLY 94 + H GLN 101 far 0 98 0 - 6.5-12.1 HA3 GLY 94 + H LEU 389 far 0 83 0 - 6.6-13.7 HA VAL 104 + H GLN 101 far 0 87 0 - 6.6-7.8 HA LEU 93 + H GLN 101 far 0 65 0 - 7.2-11.3 HA LEU 45 + H LEU 389 far 0 74 0 - 7.2-19.7 HA3 GLY 94 + H GLN 401 far 0 98 0 - 7.5-17.0 HA2 GLY 94 + H LEU 389 far 0 62 0 - 7.6-14.6 HA LEU 93 + H GLN 401 far 0 65 0 - 8.2-13.9 HA3 GLY 94 + H LEU 89 far 0 83 0 - 8.4-12.3 HA2 GLY 94 + H LEU 89 far 0 62 0 - 9.8-12.9 Violated in 6 structures by 0.08 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.6-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.50 A increased from 5.11 A): 2 out of 7 assignments used, quality = 0.65: HB2 PHE 92 + H LEU 89 OK 48 100 55 87 3.7-8.9 3168/3.0=53, ~3192=31, 3185/4.7=21, 1158/7.6=18...(9) HB2 PHE 92 + H LEU 389 OK 33 100 35 95 1.5-9.1 2.4/468=65, 3185/4.8=45, 3168/2.9=29, 3234/1132=20...(10) HD2 ARG 66 - H LEU 89 far 12 97 13 - 4.6-11.5 HD2 ARG 66 - H LEU 389 far 5 97 5 - 4.2-11.2 HA CYS 69 - H LEU 389 far 0 90 0 - 5.8-13.4 HA CYS 69 - H LEU 89 far 0 90 0 - 8.0-12.5 HB2 PHE 92 - H GLN 101 far 0 87 0 - 8.7-13.8 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 10 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.4-3.5 3.6=98, 3.0/454=65, 3.0/1136=46, 422/1677=40...(20) HA PRO 112 - H LEU 389 far 9 62 15 - 2.3-10.2 HA PHE 92 - H LEU 389 far 4 83 5 - 3.0-10.4 HA PRO 112 - H LEU 89 far 3 62 5 - 3.3-6.9 QA GLY 121 - H GLN 401 far 0 71 0 - 4.9-20.4 HA PHE 92 - H LEU 89 far 0 83 0 - 6.0-8.3 HB3 SER 111 - H LEU 89 far 0 84 0 - 6.1-11.2 HB3 SER 111 - H LEU 389 far 0 84 0 - 6.9-11.8 QA GLY 121 - H GLN 101 far 0 71 0 - 7.7-11.1 HA GLN 105 - H GLN 101 far 0 63 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 5.10 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 101 + HE21 GLN 101 OK 95 100 95 100 1.8-5.0 3523=83, 4089/3.5=82, 477/1.7=81, 3331/1201=46...(12) HA GLN 101 - HE21 GLN 401 far 0 100 0 - 5.6-11.1 Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 0 out of 8 assignments used, quality = 0.00: HA PRO 98 + HE21 GLN 101 far 2 100 3 - 4.3-8.1 HA LEU 118 + HE21 GLN 401 far 0 60 0 - 6.5-16.3 HA ARG 103 + HE21 GLN 101 far 0 85 0 - 7.4-11.1 HA LEU 118 + HE21 GLN 101 far 0 60 0 - 7.4-13.6 HA GLU 99 + HE21 GLN 101 far 0 96 0 - 8.9-10.9 HA GLU 99 + HE21 GLN 401 far 0 96 0 - 9.1-17.6 HA PRO 98 + HE21 GLN 401 far 0 100 0 - 9.2-13.7 HA ARG 103 + HE21 GLN 401 far 0 85 0 - 9.4-16.9 Violated in 19 structures by 1.30 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.95: HA GLN 101 + HE22 GLN 101 OK 95 96 100 100 1.4-4.5 4089/3.5=78, 475/1.7=75, 5.8=64, 3339/1206=42...(9) HA GLN 101 - HE22 GLN 401 far 0 96 0 - 6.1-11.4 HD3 PRO 109 - HE22 GLN 101 far 0 68 0 - 7.0-13.3 HD3 PRO 109 - HE22 GLN 401 far 0 68 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 0 out of 7 assignments used, quality = 0.00: HA PRO 98 + HE22 GLN 101 far 15 100 15 - 4.4-7.5 HA LEU 118 + HE22 GLN 101 far 0 60 0 - 6.7-13.2 HA ARG 103 + HE22 GLN 101 far 0 85 0 - 7.4-11.1 HA LEU 118 + HE22 GLN 401 far 0 60 0 - 7.9-16.2 HA GLU 99 + HE22 GLN 101 far 0 96 0 - 8.3-10.4 HA GLU 99 + HE22 GLN 401 far 0 96 0 - 9.9-17.8 HA LEU 86 + HE22 GLN 401 far 0 65 0 - 10.0-20.3 Violated in 18 structures by 1.11 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 10 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 5 97 5 - 1.7-6.7 H GLY 57 - HE22 GLN 101 far 0 99 0 - 3.8-19.9 HE21 GLN 59 - HE22 GLN 101 far 0 99 0 - 4.0-13.6 HE21 GLN 101 - HE22 GLN 401 far 0 100 0 - 5.6-7.9 H ALA 95 - HE22 GLN 401 far 0 97 0 - 6.4-9.1 H LEU 122 - HE22 GLN 401 far 0 81 0 - 7.0-19.7 HE21 GLN 59 - HE22 GLN 401 far 0 99 0 - 7.0-10.0 H LEU 122 - HE22 GLN 101 far 0 81 0 - 8.0-14.1 H GLY 57 - HE22 GLN 401 far 0 99 0 - 9.2-14.5 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 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 6 81 8 - 1.8-8.0 HE22 GLN 101 - HE21 GLN 401 far 0 100 0 - 5.6-7.9 HE22 GLN 105 - HE21 GLN 401 far 0 81 0 - 6.5-10.2 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 4.66 A): 0 out of 7 assignments used, quality = 0.00: H GLN 101 + HE21 GLN 101 far 15 100 15 - 4.2-6.7 H GLN 59 + HE21 GLN 101 far 2 96 3 - 4.4-14.0 H ALA 116 + HE21 GLN 101 far 0 100 0 - 4.9-10.8 H GLN 101 + HE21 GLN 401 far 0 100 0 - 5.6-13.2 H ALA 116 + HE21 GLN 401 far 0 100 0 - 5.6-11.4 H GLN 59 + HE21 GLN 401 far 0 96 0 - 7.0-11.6 H LEU 89 + HE21 GLN 401 far 0 99 0 - 8.3-18.2 Violated in 12 structures by 0.23 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.50 A increased from 5.41 A): 2 out of 7 assignments used, quality = 0.65: H GLN 101 + HE22 GLN 101 OK 47 100 48 100 4.0-6.2 1134/4.5=86, 1135/4.5=80, 2.9/477=79, 4105/3.5=78...(16) H GLN 59 + HE22 GLN 101 OK 33 96 50 68 4.2-14.8 839/1207=50, 3365/1206=15, 3358/1209=11, 163/447=11 H ALA 116 - HE22 GLN 101 far 5 100 5 - 5.2-10.4 H ALA 116 - HE22 GLN 401 far 0 100 0 - 5.7-11.3 H GLN 101 - HE22 GLN 401 far 0 100 0 - 6.4-13.6 H GLN 59 - HE22 GLN 401 far 0 96 0 - 6.9-10.8 H LEU 89 - HE22 GLN 401 far 0 99 0 - 7.6-18.3 Violated in 3 structures by 0.02 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + H ALA 102 far 0 68 0 - 5.4-8.0 Violated in 20 structures by 2.38 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.7-2.9 2.9=100 HA PRO 98 + H ALA 102 OK 33 83 48 83 1.9-4.7 3438/467=26, 3437=24, ~1796=19, 3448/2.9=17...(11) HA GLU 99 - H ALA 102 far 0 97 0 - 4.2-5.3 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 2 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.6-12.7 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 7 assignments used, quality = 0.95: H ARG 103 + H VAL 104 OK 95 97 100 98 2.3-3.0 239/3.6=42, 226=40, 3568/3569=28, 495/637=26...(17) H ILE 100 - H VAL 104 far 0 100 0 - 5.3-6.2 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 6.0-10.5 HZ2 TRP 72 - H GLU 341 far 0 85 0 - 6.6-16.1 H TRP 72 - H GLU 41 far 0 62 0 - 6.7-9.9 QE PHE 47 - H GLU 41 far 0 85 0 - 8.5-12.8 H TRP 72 - H GLU 341 far 0 62 0 - 9.0-17.1 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 4.45 A increased from 3.75 A): 1 out of 6 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 2.0-4.5 491=99, 1233/4.0=69, 1232/4.5=49, 3707/3706=36...(8) HE21 GLN 107 - H ARG 108 far 0 73 0 - 5.4-7.0 H SER 111 - H ARG 408 far 0 99 0 - 7.2-12.7 H SER 111 - H ARG 108 far 0 99 0 - 7.2-9.6 H GLN 107 - H ARG 408 far 0 100 0 - 7.4-15.2 HE21 GLN 107 - H ARG 408 far 0 73 0 - 7.9-18.4 Violated in 2 structures by 0.00 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 8 assignments used, quality = 1.00: HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 2.2-3.5 489/1.7=78, 3571=57, 3588/2.3=48, 3.6/512=41...(12) HA2 GLY 110 - HE22 GLN 407 far 0 87 0 - 5.2-16.8 HD2 PRO 126 - HE22 GLN 407 far 0 81 0 - 6.8-30.0 HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 8.9-18.1 HD3 PRO 112 - HE22 GLN 407 far 0 100 0 - 9.2-17.9 HA VAL 104 - HE22 GLN 407 far 0 100 0 - 9.6-14.9 HA3 GLY 94 - HE22 GLN 107 far 0 95 0 - 9.7-18.2 HA2 GLY 110 - HE22 GLN 107 far 0 87 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.85: HA VAL 104 + HE21 GLN 107 OK 85 100 85 99 2.1-4.7 488/1.7=75, 3573=57, 3588/2.3=46, 3586/1239=36...(14) HA2 GLY 110 - HE21 GLN 407 far 0 71 0 - 6.8-18.0 HD2 PRO 126 - HE21 GLN 407 far 0 63 0 - 7.1-31.0 HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 9.3-18.2 HA3 GLY 94 - HE21 GLN 107 far 0 99 0 - 9.8-19.2 Violated in 2 structures by 0.02 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.92: H GLY 106 + H GLN 107 OK 92 99 100 93 2.5-2.9 4.7=59, 4.6/509=29, 524/528=25, 6.3/1233=24...(9) H ALA 102 - H GLN 107 far 0 99 0 - 7.9-9.7 H GLY 106 - H GLN 407 far 0 99 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.24: H ARG 108 + H GLN 107 OK 24 99 28 89 2.0-4.5 487=48, 4.0/1233=44, 4.5/1232=29, 3706/3707=20...(8) H ARG 108 - H GLN 407 far 0 99 0 - 7.4-15.2 H ARG 124 - H GLN 407 far 0 81 0 - 8.6-26.8 Violated in 15 structures by 0.55 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 6 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.5-2.9 4.7=100 HE21 GLN 107 + H GLY 106 OK 62 73 93 91 2.7-5.3 506/2.5=55, ~503=54, 6.6/490=35, 489/6.8=23 HE21 GLN 107 - H GLY 406 far 0 73 0 - 7.9-19.5 H SER 111 - H GLY 406 far 0 99 0 - 9.2-16.2 H SER 111 - H GLY 106 far 0 99 0 - 9.7-12.8 H GLN 107 - H GLY 406 far 0 100 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.4-2.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 6 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.0-2.9 637=100, 726/1219=50, 3576/3577=30, 486/495=27...(16) H GLY 121 - H GLN 405 far 0 100 0 - 4.9-20.1 H ALA 115 - H GLN 105 far 0 73 0 - 6.2-9.7 H ALA 115 - H GLN 405 far 0 73 0 - 6.8-12.3 H GLY 121 - H GLN 105 far 0 100 0 - 6.9-9.4 H VAL 104 - H GLN 405 far 0 100 0 - 8.9-15.4 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.61 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.76: H ARG 103 + H GLN 105 OK 76 87 88 100 3.6-4.8 486/637=84, 3.6/513=66, 5.4/1219=49, 1794/1218=48...(15) H ILE 100 - H GLN 105 far 0 95 0 - 7.3-8.2 Violated in 5 structures by 0.06 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 102 + HE21 GLN 105 far 2 100 3 - 4.2-7.3 HA PRO 98 + HE21 GLN 105 far 0 63 0 - 7.1-10.7 HD2 PRO 112 + HE21 GLN 405 far 0 100 0 - 7.4-15.4 HD2 PRO 112 + HE21 GLN 105 far 0 100 0 - 8.3-15.8 HA ALA 102 + HE21 GLN 405 far 0 100 0 - 8.8-13.8 HA GLU 99 + HE21 GLN 405 far 0 87 0 - 9.4-19.2 Violated in 20 structures by 1.10 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.50 A increased from 5.03 A): 1 out of 6 assignments used, quality = 0.56: HA ALA 102 + HE22 GLN 105 OK 56 98 58 99 4.3-6.4 1587/4.0=85, 1588/2.3=58, 513/6.5=47, 6.9/1229=41...(7) HA PRO 98 - HE22 GLN 105 far 0 83 0 - 5.8-10.2 HD2 PRO 112 - HE22 GLN 405 far 0 99 0 - 7.0-14.5 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 8.8-12.9 HD2 PRO 112 - HE22 GLN 105 far 0 99 0 - 9.1-15.6 HA ALA 102 - HE22 GLN 405 far 0 98 0 - 9.7-13.7 Violated in 11 structures by 0.26 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 4 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 2.2-3.4 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.9 2.9=100 HA ARG 108 - H ARG 408 far 2 71 3 - 3.9-15.4 HA GLN 107 - H ARG 408 far 0 95 0 - 7.8-16.3 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 - 7.3-11.9 HD2 PRO 112 + H ARG 408 far 0 99 0 - 8.8-15.7 Violated in 20 structures by 6.97 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 0 out of 9 assignments used, quality = 0.00: HA GLN 105 + H ARG 108 far 12 95 13 - 2.9-6.7 QA GLY 127 + H ARG 408 far 2 85 3 - 3.3-30.2 QA GLY 121 + H ARG 408 far 0 97 0 - 6.8-20.1 QA GLY 127 + H ARG 108 far 0 85 0 - 7.2-24.2 HB3 SER 111 + H ARG 408 far 0 99 0 - 7.5-14.3 QA GLY 121 + H ARG 108 far 0 97 0 - 7.7-11.7 HA GLN 105 + H ARG 408 far 0 95 0 - 8.8-14.8 HB3 SER 111 + H ARG 108 far 0 99 0 - 9.2-11.4 HA PRO 112 + H ARG 108 far 0 99 0 - 9.6-13.7 Violated in 18 structures by 1.15 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 4.16 A increased from 3.91 A): 1 out of 2 assignments used, quality = 0.65: HD2 PRO 109 + H ARG 108 OK 65 78 90 92 1.7-4.2 4.8=65, 2.3/1247=54, 3707/491=28, 3940/1251=18 HD2 PRO 109 - H ARG 408 far 0 78 0 - 5.7-14.1 Violated in 1 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 124 + H ARG 408 far 0 87 0 - 10.0-28.0 Violated in 20 structures by 14.76 A. Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 1 out of 12 assignments used, quality = 0.87: QA GLY 106 + HE22 GLN 107 OK 87 100 88 99 2.5-4.9 506/1.7=80, ~1232=51, 4.4/504=47, 5.2/512=36...(10) QA GLY 121 - HE22 GLN 107 far 11 65 18 - 3.7-7.5 HA GLN 105 - HE22 GLN 107 far 9 73 13 - 4.5-6.1 QA GLY 127 - HE22 GLN 107 far 0 87 0 - 4.9-20.0 HA ALA 115 - HE22 GLN 107 far 0 95 0 - 5.2-7.1 HA GLN 105 - HE22 GLN 407 far 0 73 0 - 5.4-17.0 QA GLY 127 - HE22 GLN 407 far 0 87 0 - 6.3-28.4 QA GLY 106 - HE22 GLN 407 far 0 100 0 - 6.3-17.8 QA GLY 121 - HE22 GLN 407 far 0 65 0 - 7.6-18.5 HA ALA 115 - HE22 GLN 407 far 0 95 0 - 7.8-12.9 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 8.1-10.7 HA ALA 116 - HE22 GLN 407 far 0 71 0 - 8.4-16.6 Violated in 4 structures by 0.05 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 1 out of 6 assignments used, quality = 0.98: HA GLN 107 + HE22 GLN 107 OK 98 99 100 98 3.0-5.0 5.3=86, 4.4/503=56, ~1232=52, ~3624=19...(7) HA ARG 108 - HE22 GLN 407 far 4 87 5 - 4.7-18.0 HA LEU 122 - HE22 GLN 107 far 0 76 0 - 5.7-9.4 HA ARG 108 - HE22 GLN 107 far 0 87 0 - 5.9-7.8 HA GLN 107 - HE22 GLN 407 far 0 99 0 - 7.1-18.7 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 9.1-13.4 Violated in 1 structures by 0.00 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 2 assignments used, quality = 0.00: QD ARG 124 + HE21 GLN 107 far 0 97 0 - 8.1-14.9 QD ARG 124 + HE21 GLN 407 far 0 97 0 - 9.3-26.9 Violated in 20 structures by 6.08 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 1 out of 10 assignments used, quality = 0.84: QA GLY 106 + HE21 GLN 107 OK 84 100 88 97 2.2-5.3 503/1.7=75, ~1232=49, 3611=37, 7.3/489=25...(7) QA GLY 121 - HE21 GLN 107 poor 19 83 23 - 2.3-7.8 QA GLY 127 - HE21 GLN 107 far 0 97 0 - 4.9-19.5 HA GLN 105 - HE21 GLN 107 far 0 89 0 - 4.9-7.2 HA ALA 115 - HE21 GLN 107 far 0 83 0 - 5.1-8.5 HA GLN 105 - HE21 GLN 407 far 0 89 0 - 5.5-18.2 QA GLY 106 - HE21 GLN 407 far 0 100 0 - 6.7-19.0 QA GLY 127 - HE21 GLN 407 far 0 97 0 - 6.8-29.2 QA GLY 121 - HE21 GLN 407 far 0 83 0 - 7.6-19.6 HA ALA 115 - HE21 GLN 407 far 0 83 0 - 8.3-13.8 Violated in 3 structures by 0.06 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 5.50 A increased from 4.83 A): 2 out of 3 assignments used, quality = 0.88: HA LEU 118 + HE21 GLN 107 OK 70 99 75 94 2.1-5.9 3.0/1239=80, 3.9/3920=36, 887/3915=34, 3570/489=25 HA ARG 103 + HE21 GLN 107 OK 60 100 83 73 2.7-7.1 5.3/489=59, 4.5/3584=26, ~1243=11 HA LEU 118 - HE21 GLN 407 far 0 99 0 - 7.6-17.4 Violated in 0 structures by 0.00 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 5.35 A increased from 4.50 A): 1 out of 6 assignments used, quality = 0.97: HA GLN 107 + HE21 GLN 107 OK 97 99 98 100 3.6-5.4 5.3=100 HA LEU 122 - HE21 GLN 107 far 2 76 3 - 5.2-9.4 HA ARG 108 - HE21 GLN 407 far 0 87 0 - 5.7-19.1 HA ARG 108 - HE21 GLN 107 far 0 87 0 - 6.3-8.6 HA GLN 107 - HE21 GLN 407 far 0 99 0 - 8.4-19.9 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 8.8-12.5 Violated in 2 structures by 0.00 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.96: H GLN 105 + H GLN 107 OK 96 99 98 99 4.2-4.8 4.6/490=63, 3.6/528=63, 1216/6.2=49, 3.5/1235=41...(9) Violated in 0 structures by 0.00 A. Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100 HE21 GLN 107 - HE22 GLN 407 far 0 99 0 - 9.4-17.7 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 6 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 59 - HE21 GLN 407 far 0 96 0 - 8.8-14.1 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 9.3-15.2 HE22 GLN 107 - HE21 GLN 407 far 0 100 0 - 9.4-17.7 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 9.5-14.5 HE22 GLN 59 - HE21 GLN 107 far 0 96 0 - 9.6-19.3 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 5.50 A increased from 4.91 A): 1 out of 2 assignments used, quality = 0.72: H GLN 105 + HE22 GLN 107 OK 72 92 80 98 3.8-5.8 3.6/488=80, 5.2/503=56, 4.4/1243=45, 3.5/3579=36...(7) H GLN 105 - HE22 GLN 407 far 0 92 0 - 8.1-16.8 Violated in 8 structures by 0.05 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 4.06 A increased from 3.82 A): 1 out of 4 assignments used, quality = 0.88: HA ALA 102 + H GLN 105 OK 88 98 90 100 3.0-4.2 1594=82, 1587/1216=70, 1586/1219=48, 3.6/495=45...(11) HA PRO 98 - H GLN 105 far 0 83 0 - 6.8-9.0 HA GLU 99 - H GLN 105 far 0 97 0 - 8.4-9.6 HD2 PRO 112 - H GLN 405 far 0 99 0 - 9.9-16.4 Violated in 4 structures by 0.03 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 13 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.7-2.9 3.0=100 QA GLY 121 - H GLN 405 far 0 100 0 - 3.6-19.6 QA GLY 106 - H GLN 105 far 0 65 0 - 4.3-4.7 QA GLY 121 - H GLN 105 far 0 100 0 - 6.6-9.6 QA GLY 127 - H GLN 405 far 0 97 0 - 7.2-28.7 HA PHE 92 - H GLN 105 far 0 93 0 - 8.0-13.7 HA PRO 112 - H GLN 105 far 0 100 0 - 8.1-14.5 HA GLN 105 - H GLN 405 far 0 100 0 - 8.7-14.3 QA GLY 127 - H GLN 105 far 0 97 0 - 8.8-20.5 HA GLN 91 - H GLN 105 far 0 98 0 - 9.6-16.3 HB3 SER 111 - H GLN 405 far 0 92 0 - 9.7-16.5 HA GLN 59 - H GLN 105 far 0 76 0 - 9.7-17.9 HA GLN 91 - H GLN 405 far 0 98 0 - 9.9-20.2 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 11 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.5-3.6 3.6=100 HA2 GLY 110 - H GLN 405 far 0 87 0 - 6.0-17.3 HA3 GLY 94 - H GLN 105 far 0 95 0 - 6.0-14.2 HD2 PRO 126 - H GLN 405 far 0 81 0 - 6.4-30.2 HD3 PRO 58 - H GLN 105 far 0 93 0 - 7.1-19.5 HA VAL 104 - H GLN 405 far 0 100 0 - 7.8-16.1 HA GLU 113 - H GLN 405 far 0 100 0 - 8.4-16.6 HD3 PRO 112 - H GLN 405 far 0 100 0 - 8.7-17.0 HA GLU 113 - H GLN 105 far 0 100 0 - 9.5-13.5 HD3 PRO 58 - H GLN 405 far 0 93 0 - 9.7-12.7 HA2 GLY 110 - H GLN 105 far 0 87 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.85 A increased from 4.31 A): 1 out of 3 assignments used, quality = 0.78: HA GLN 101 + H GLN 105 OK 78 85 93 100 3.3-5.2 3597/1219=82, 738/637=75, 3598/3577=49, 5.4/513=49...(7) HD3 PRO 109 - H GLN 105 far 2 85 3 - 4.9-7.9 HD3 PRO 109 - H GLN 405 far 0 85 0 - 8.2-14.5 Violated in 2 structures by 0.06 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 15 assignments used, quality = 0.82: HA GLN 105 + HE21 GLN 105 OK 82 83 100 99 1.9-4.6 460/2.3=82, 5.4=75, ~3605=55, ~1215=54 QA GLY 121 - HE21 GLN 405 poor 18 89 20 - 2.5-18.0 HA PRO 112 - HE21 GLN 105 far 2 93 3 - 4.9-13.6 HA ILE 100 - HE21 GLN 405 far 2 89 3 - 4.9-17.1 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 6.0-13.3 QA GLY 127 - HE21 GLN 405 far 0 68 0 - 6.9-26.8 HA ILE 100 - HE21 GLN 105 far 0 89 0 - 6.9-10.1 HB3 SER 111 - HE21 GLN 105 far 0 100 0 - 7.3-14.4 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 7.4-15.0 HA PRO 112 - HE21 GLN 405 far 0 93 0 - 7.7-12.4 HA GLN 105 - HE21 GLN 405 far 0 83 0 - 7.9-11.3 HB3 SER 111 - HE21 GLN 405 far 0 100 0 - 7.9-14.1 QA GLY 121 - HE21 GLN 105 far 0 89 0 - 8.4-13.1 HA GLN 91 - HE21 GLN 405 far 0 73 0 - 8.5-16.7 HA PHE 92 - HE21 GLN 405 far 0 100 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 108 + HE21 GLN 105 far 5 99 5 - 4.7-11.8 HD3 ARG 108 + HE21 GLN 405 far 0 99 0 - 8.2-17.9 Violated in 20 structures by 4.28 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 15 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 1.7-5.1 5.4=100 QA GLY 121 - HE22 GLN 405 far 17 97 18 - 2.4-18.9 HA PHE 92 - HE22 GLN 105 far 2 99 3 - 5.5-11.6 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 5.7-13.2 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 6.2-9.7 HA ILE 100 - HE22 GLN 405 far 0 73 0 - 6.6-17.5 HB3 SER 111 - HE22 GLN 405 far 0 99 0 - 7.2-14.6 QA GLY 127 - HE22 GLN 405 far 0 85 0 - 7.5-27.5 HA PRO 112 - HE22 GLN 405 far 0 99 0 - 7.8-12.3 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 8.0-13.7 QA GLY 121 - HE22 GLN 105 far 0 97 0 - 8.1-12.4 HA GLN 91 - HE22 GLN 405 far 0 89 0 - 8.4-17.1 HA GLN 105 - HE22 GLN 405 far 0 95 0 - 8.4-12.3 HB3 SER 111 - HE22 GLN 105 far 0 99 0 - 8.8-14.5 HA PHE 92 - HE22 GLN 405 far 0 99 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.29: HA LEU 93 + HE22 GLN 105 OK 29 97 38 78 3.7-8.1 3.9/1231=68, 3.9/1230=33 HA2 GLY 94 - HE22 GLN 105 poor 12 92 23 57 3.7-10.5 6.2/1231=44, 6.2/1230=22 HA LEU 93 - HE22 GLN 405 far 0 97 0 - 6.5-10.1 HA2 GLY 94 - HE22 GLN 405 far 0 92 0 - 6.5-12.0 HD3 PRO 126 - HE22 GLN 405 far 0 97 0 - 9.9-27.8 Violated in 10 structures by 0.52 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.42 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.97: HA ALA 102 + H GLY 106 OK 97 98 100 99 3.7-5.4 1587/4.0=83, 513/4.6=69, 1586/5.6=51, 1588/4.7=39...(6) HA PRO 98 - H GLY 106 far 0 83 0 - 7.7-11.2 HA GLU 99 - H GLY 106 far 0 97 0 - 8.8-11.2 Violated in 1 structures by 0.00 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 7 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.0-3.5 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 121 - H GLY 406 far 0 100 0 - 4.9-21.1 QA GLY 121 - H GLY 106 far 0 100 0 - 5.9-9.8 QA GLY 127 - H GLY 406 far 0 100 0 - 6.1-30.7 QA GLY 127 - H GLY 106 far 0 100 0 - 7.1-21.4 HA GLN 105 - H GLY 406 far 0 100 0 - 8.9-15.6 Violated in 0 structures by 0.00 A. Peak 524 from n15no.peaks (3.82, 8.07, 106.66 ppm; 5.39 A): 1 out of 8 assignments used, quality = 0.80: HA VAL 104 + H GLY 106 OK 80 85 100 94 3.0-4.1 528/490=66, 6.8=49, ~3609=29, 3588/6.9=29...(6) HD2 PRO 126 - H GLY 406 far 2 99 3 - 4.6-32.1 QA GLY 128 - H GLY 106 far 2 78 3 - 3.5-23.3 QA GLY 128 - H GLY 406 far 0 78 0 - 6.4-33.6 HA2 GLY 110 - H GLY 406 far 0 100 0 - 6.4-18.1 HA VAL 104 - H GLY 406 far 0 85 0 - 8.2-17.7 HA3 GLY 94 - H GLY 106 far 0 63 0 - 8.4-16.9 HD3 PRO 58 - H GLY 106 far 0 100 0 - 9.8-21.5 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.3-5.2 HA ARG 108 - H GLN 407 far 0 71 0 - 6.4-15.5 HA GLN 107 - H GLN 407 far 0 95 0 - 8.4-16.1 HA ARG 124 - H GLN 407 far 0 68 0 - 8.7-29.1 Violated in 0 structures by 0.00 A. Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 + H GLN 107 far 0 99 0 - 6.4-7.6 Violated in 20 structures by 3.23 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 10 assignments used, quality = 0.92: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.6-2.9 2.6=100 HA GLN 105 + H GLN 107 OK 52 100 63 83 3.0-3.8 3.6/490=39, 3.0/509=29, 5.4/528=19, 4.7/1235=14...(9) QA GLY 127 - H GLN 407 far 0 100 0 - 4.2-30.3 QA GLY 121 - H GLN 407 far 0 100 0 - 5.3-20.7 QA GLY 121 - H GLN 107 far 0 100 0 - 5.9-9.9 QA GLY 127 - H GLN 107 far 0 100 0 - 7.6-21.5 HA GLN 105 - H GLN 407 far 0 100 0 - 8.3-14.7 QA GLY 106 - H GLN 407 far 0 83 0 - 8.7-15.8 HB3 SER 111 - H GLN 407 far 0 78 0 - 8.8-16.5 HA PRO 112 - H GLN 107 far 0 99 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.93 A increased from 4.15 A): 1 out of 10 assignments used, quality = 0.82: HA VAL 104 + H GLN 107 OK 82 85 98 99 3.6-5.0 3.6/509=59, 524/490=50, 2.3/1235=48, 3588/1232=40...(11) HA2 GLY 110 - H GLN 407 far 2 100 3 - 4.4-15.5 QA GLY 128 - H GLN 107 far 2 78 3 - 4.7-22.8 HD2 PRO 126 - H GLN 407 far 0 99 0 - 5.7-31.9 QA GLY 128 - H GLN 407 far 0 78 0 - 5.9-32.8 HA VAL 104 - H GLN 407 far 0 85 0 - 6.7-17.4 HD3 PRO 112 - H GLN 407 far 0 97 0 - 8.8-17.2 HA3 GLY 94 - H GLN 107 far 0 63 0 - 9.1-18.0 HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.6-11.2 HA GLU 113 - H GLN 407 far 0 87 0 - 9.9-18.3 Violated in 1 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 5.37 A increased from 4.30 A): 1 out of 2 assignments used, quality = 0.95: HD3 PRO 109 + H GLN 107 OK 95 97 98 100 3.4-5.4 1.8/3707=79, 3708=73, 4.8/491=73, 3616/3.3=66...(7) HD3 PRO 109 - H GLN 407 far 0 97 0 - 6.6-14.5 Violated in 2 structures by 0.00 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 3 assignments used, quality = 0.00: QD ARG 103 + H GLN 107 far 9 87 10 - 4.6-8.2 QD ARG 103 + H GLN 407 far 0 87 0 - 6.7-18.9 QD ARG 124 + H GLN 407 far 0 100 0 - 7.7-28.1 Violated in 17 structures by 1.64 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 3 assignments used, quality = 0.88: H VAL 119 + H LEU 118 OK 88 100 98 90 1.8-2.8 3969/8239=27, 1310/4.0=26, 4.6=24, 1311/4.0=20...(14) H VAL 119 - H LEU 418 far 0 100 0 - 5.8-10.7 H VAL 119 - H ARG 123 far 0 46 0 - 6.0-7.7 Violated in 0 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.4-3.1 599=100, 807/1312=42, 806/3979=38, 4.3/3967=34...(13) H ASP 120 - H VAL 419 far 0 100 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 1 out of 8 assignments used, quality = 0.91: H ALA 116 + H ALA 117 OK 91 100 93 98 2.3-3.5 631=85, 2.9/1294=51, 1693/1695=27, 3.6/1295=22...(11) H ALA 116 - H ALA 417 far 0 100 0 - 4.6-8.6 H GLN 59 - H ALA 417 far 0 85 0 - 5.5-7.9 H GLN 101 - H ALA 417 far 0 96 0 - 6.4-18.0 H GLY 127 - H ALA 117 far 0 85 0 - 7.7-21.5 H GLN 59 - H ALA 117 far 0 85 0 - 8.2-11.1 H LEU 89 - H ALA 117 far 0 100 0 - 9.1-15.4 H GLN 101 - H ALA 117 far 0 96 0 - 9.9-12.3 Violated in 2 structures by 0.03 A. Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 3.65 A increased from 2.92 A): 1 out of 4 assignments used, quality = 0.95: H GLU 114 + H ALA 115 OK 95 100 98 98 1.8-3.7 3.4/1282=55, 4.7=49, 1276/1281=39, 4.9/3865=28...(15) H GLU 114 - H ALA 415 poor 17 100 25 70 1.4-7.3 3.6/567=21, 4.2/1283=21, 535/564=15, 3.0/3873=10...(11) H LEU 118 - H ALA 115 far 0 100 0 - 4.4-5.3 H LEU 118 - H ALA 415 far 0 100 0 - 5.2-10.0 Violated in 2 structures by 0.02 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + H GLU 114 OK 93 99 95 99 1.7-3.6 536=86, 1268/4.2=34, 3827/4.2=24, 3.7/3807=20...(18) H GLY 110 - H GLU 414 far 12 100 13 - 0.9-9.4 H GLU 113 - H GLU 414 far 7 99 8 - 1.1-6.5 H GLY 110 - H GLU 114 far 0 100 0 - 3.4-6.4 Violated in 2 structures by 0.02 A. Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.95: H GLU 114 + H GLU 113 OK 95 100 95 100 1.7-3.6 535=99, 4.2/1268=38, 4.2/3827=27, 3807/3.7=23...(23) H GLU 114 - H GLU 413 far 10 100 10 - 1.1-6.5 H LEU 118 - H GLU 413 far 0 100 0 - 5.3-12.6 H LEU 118 - H GLU 113 far 0 100 0 - 7.0-9.7 Violated in 1 structures by 0.01 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.97: H GLY 110 + H SER 111 OK 97 100 100 97 1.6-2.5 538=81, 4.0/1261=32, 559/3.0=24, 4.0/3702=23...(13) H GLU 113 - H SER 411 far 15 99 15 - 1.7-8.8 H GLY 110 - H SER 411 far 2 100 3 - 2.2-6.9 H GLU 113 - H SER 111 far 0 99 0 - 3.6-6.6 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 1.6-2.5 537=99, 1261/4.0=37, 3.0/559=29, 3702/4.0=26...(13) H SER 111 - H GLY 410 far 2 99 3 - 2.2-6.9 H GLN 107 - H GLY 410 far 0 92 0 - 6.8-14.2 H GLN 107 - H GLY 110 far 0 92 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.50 A increased from 5.09 A): 2 out of 4 assignments used, quality = 0.88: H GLU 114 + H GLY 110 OK 81 100 83 99 3.4-6.4 4.9/1253=61, 563/537=51, 4.7/540=46, 4.9/1252=45...(11) H GLU 114 + H GLY 410 OK 36 100 50 73 0.9-9.4 563/537=28, 3.4/3861=12, 572/6.3=12, 3.0/3875=11...(12) H LEU 118 - H GLY 410 far 2 98 3 - 4.2-13.8 H LEU 118 - H GLY 110 far 0 98 0 - 6.7-9.3 Violated in 0 structures by 0.00 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.50 A increased from 5.16 A): 1 out of 4 assignments used, quality = 0.71: H ALA 115 + H GLY 110 OK 71 95 75 100 2.5-6.1 566/537=84, 4.9/1253=61, 3704/4.0=58, 3701/4.0=46...(15) H ALA 115 - H GLY 410 poor 13 95 28 51 3.5-9.3 4.7/539=17, 1282/3861=11, 4.9/1252=11, 3.6/3875=10...(9) H GLY 128 - H GLY 110 far 0 99 0 - 8.8-28.1 H GLN 91 - H GLY 110 far 0 90 0 - 9.0-15.2 Violated in 6 structures by 0.09 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.75 A increased from 4.00 A): 2 out of 4 assignments used, quality = 0.93: H GLU 114 + H SER 111 OK 87 100 88 100 2.9-5.6 563=65, 534/566=59, 3.4/3857=51, 4.9/1259=42...(13) H GLU 114 + H SER 411 OK 48 100 50 96 1.8-8.5 3.0/555=77, 563=35, 3.4/3857=22, 572/3.0=16...(11) H LEU 118 - H SER 411 far 0 100 0 - 5.7-12.6 H LEU 118 - H SER 111 far 0 100 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.27: H ALA 115 + H SER 111 OK 27 100 28 100 3.0-5.9 566=100, 1282/3857=41, 3704/3702=37, 3870/1259=36...(13) H ALA 115 - H SER 411 far 5 100 5 - 2.3-8.3 H GLN 91 - H SER 111 far 0 73 0 - 8.7-14.2 H GLY 128 - H SER 111 far 0 100 0 - 9.1-28.6 H VAL 104 - H SER 411 far 0 73 0 - 9.3-16.9 H GLY 121 - H SER 411 far 0 73 0 - 9.9-17.1 Violated in 17 structures by 0.74 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 5.30 A increased from 4.47 A): 2 out of 6 assignments used, quality = 0.95: H ALA 115 + H GLU 113 OK 90 100 90 100 2.9-5.5 4.7/535=75, 564=64, 1282/6.3=50, 567/2.9=44...(17) H ALA 115 + H GLU 413 OK 50 100 53 96 1.3-8.3 2.9/1270=46, 567/3.0=44, 1283/4.0=41, 564=36...(16) H GLN 91 - H GLU 413 far 0 73 0 - 6.9-13.8 H GLN 91 - H GLU 113 far 0 73 0 - 7.7-12.1 H GLY 128 - H GLU 113 far 0 100 0 - 8.3-28.1 H GLY 121 - H GLU 413 far 0 73 0 - 9.4-17.1 Violated in 1 structures by 0.02 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 5.50 A increased from 4.88 A): 2 out of 6 assignments used, quality = 0.73: H ALA 116 + H GLU 113 OK 62 100 63 100 4.2-6.3 634=69, 975/2.9=65, ~1623=57, ~3842=57...(16) H ALA 116 + H GLU 413 OK 27 100 30 91 3.6-9.3 3.6/1270=44, 630/564=31, 634=30, 975/3.0=20...(12) H LEU 89 - H GLU 413 poor 20 100 20 - 3.9-10.5 H LEU 89 - H GLU 113 far 0 100 0 - 5.9-8.9 H GLN 59 - H GLU 413 far 0 85 0 - 8.0-10.9 H GLN 59 - H GLU 113 far 0 85 0 - 8.8-12.0 Violated in 5 structures by 0.08 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 5.41 A increased from 4.55 A): 2 out of 2 assignments used, quality = 0.91: HA SER 111 + H GLU 113 OK 82 100 83 100 3.7-5.8 3.0/550=91, 3.8/549=81, 6.7=53, 3730/5.6=50...(13) HA SER 111 + H GLU 413 OK 47 100 53 90 2.4-7.6 3.8/3815=22, 572/535=20, 4.8/3809=18, 3765/5.6=16...(17) Violated in 4 structures by 0.03 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 1 out of 10 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.6-2.9 2.9=100 HD3 PRO 112 - H GLU 113 far 17 100 18 - 2.7-4.7 HA GLU 113 - H GLU 413 far 10 100 10 - 2.2-6.4 HA2 GLY 110 - H GLU 413 far 2 87 3 - 2.4-10.6 HD3 PRO 112 - H GLU 413 far 0 100 0 - 3.8-6.7 HA LEU 62 - H GLU 113 far 0 83 0 - 5.3-10.5 HA2 GLY 110 - H GLU 113 far 0 87 0 - 6.0-9.7 HA LEU 62 - H GLU 413 far 0 83 0 - 6.4-9.8 HA3 GLY 94 - H GLU 113 far 0 95 0 - 8.5-15.2 HA ARG 66 - H GLU 413 far 0 100 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 3 out of 14 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 2.4-3.5 3.5=100 HB3 SER 111 + H GLU 113 OK 57 92 65 95 2.2-5.8 1.8/550=72, 4.9/549=34, 3725=22, 3.0/545=21...(10) HA PRO 112 + H GLU 413 OK 34 100 40 85 1.2-7.8 3809=14, 486/4.0=13, 3.6/3815=12, 1042/4.0=11...(24) HB3 SER 111 - H GLU 413 far 7 92 8 - 1.9-7.4 HA PHE 92 - H GLU 113 far 0 93 0 - 6.1-11.5 HA GLN 59 - H GLU 413 far 0 76 0 - 6.6-9.3 HA GLN 59 - H GLU 113 far 0 76 0 - 6.7-10.8 HA PHE 92 - H GLU 413 far 0 93 0 - 7.4-11.8 HA GLN 91 - H GLU 413 far 0 98 0 - 8.0-15.2 HA GLN 105 - H GLU 413 far 0 100 0 - 8.5-14.6 QA GLY 127 - H GLU 113 far 0 97 0 - 8.7-24.6 HA GLN 91 - H GLU 113 far 0 98 0 - 8.9-14.0 HA GLN 105 - H GLU 113 far 0 100 0 - 8.9-12.5 QA GLY 127 - H GLU 413 far 0 97 0 - 9.4-28.1 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 4.01 A increased from 3.77 A): 1 out of 4 assignments used, quality = 0.87: HD2 PRO 112 + H GLU 113 OK 87 99 90 97 2.7-4.3 3771/1268=47, 2.3/3812=39, 4.9/550=38, 5.6=37...(14) HD2 PRO 112 - H GLU 413 far 5 99 5 - 2.3-6.3 HA ALA 63 - H GLU 413 far 0 71 0 - 7.1-13.8 HA ALA 63 - H GLU 113 far 0 71 0 - 8.0-13.4 Violated in 2 structures by 0.06 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.81: HB2 SER 111 + H GLU 113 OK 81 100 88 92 2.1-4.6 3736=52, 4.9/549=36, 3728/5.6=29, 1.8/3725=24...(10) HB2 SER 111 - H GLU 413 far 15 100 15 - 1.6-6.7 HA ARG 108 - H GLU 413 far 0 100 0 - 8.4-15.2 HA ARG 108 - H GLU 113 far 0 100 0 - 9.8-13.6 Violated in 4 structures by 0.06 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 100 100 2.6-2.9 3.0=100 HA SER 111 - H SER 411 far 7 100 8 - 2.2-7.1 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 3.87 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 109 + H SER 111 far 2 97 3 - 3.8-5.7 HA PRO 109 + H SER 411 far 2 97 3 - 3.9-9.5 HA LEU 87 + H SER 411 far 0 78 0 - 7.2-17.1 HA LEU 87 + H SER 111 far 0 78 0 - 9.7-16.4 Violated in 18 structures by 0.98 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 4.16 A increased from 3.70 A): 2 out of 6 assignments used, quality = 1.00: HB2 SER 111 + H SER 111 OK 100 100 100 100 3.5-4.1 3.8=100 HB2 SER 111 + H SER 411 OK 34 100 50 67 1.7-8.1 1.8/557=19, 3726/3.0=17, 3735=15, ~3723=11...(10) HA ARG 108 - H SER 111 far 0 100 0 - 6.3-8.0 HA ARG 108 - H SER 411 far 0 100 0 - 6.5-11.9 HA GLN 107 - H SER 411 far 0 90 0 - 8.7-14.8 HA GLN 107 - H SER 111 far 0 90 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.25: HA GLU 114 + H SER 411 OK 25 100 40 63 2.3-9.7 2.5/3857=20, 3.0/563=18, 4.0/3863=10, 4.0/3868=9...(9) HA GLU 114 - H SER 111 far 10 100 10 - 3.7-6.4 HA GLU 85 - H SER 111 far 0 98 0 - 7.8-15.0 HA GLU 85 - H SER 411 far 0 98 0 - 9.7-16.8 Violated in 12 structures by 2.12 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 2.5-3.4 3.8=100 HB3 SER 111 + H SER 411 OK 30 100 48 62 1.9-7.6 1.8/554=17, 3723/3.0=14, 3724=13, ~3726=10...(11) HA PRO 112 - H SER 411 far 0 93 0 - 4.2-8.4 HA PRO 112 - H SER 111 far 0 93 0 - 4.6-5.1 HA GLN 105 - H SER 111 far 0 83 0 - 6.3-10.5 HA PHE 92 - H SER 111 far 0 100 0 - 6.6-12.8 HA GLN 105 - H SER 411 far 0 83 0 - 6.8-13.4 HA PHE 92 - H SER 411 far 0 100 0 - 9.1-13.2 QA GLY 127 - H SER 411 far 0 68 0 - 9.5-28.2 QA GLY 127 - H SER 111 far 0 68 0 - 9.7-25.2 QA GLY 121 - H SER 411 far 0 89 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 1 out of 10 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 2.9-3.6 3.5=100 HA2 GLY 110 - H SER 411 far 5 100 5 - 2.8-7.6 HD3 PRO 112 - H SER 411 far 5 97 5 - 2.1-8.2 HA GLU 113 - H SER 411 far 2 87 3 - 2.2-10.8 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.4-5.0 HA GLU 113 - H SER 111 far 0 87 0 - 5.9-7.7 HA VAL 104 - H SER 411 far 0 85 0 - 7.6-15.4 QA GLY 128 - H SER 111 far 0 78 0 - 8.4-27.1 HA VAL 104 - H SER 111 far 0 85 0 - 8.9-11.8 HA3 GLY 94 - H SER 111 far 0 63 0 - 9.8-15.4 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 2 assignments used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.0-4.9 3.0/537=96, 6.4=53, ~3722=39, 3.0/3725=34...(11) HA SER 111 - H GLY 410 far 14 90 15 - 2.6-8.8 Violated in 0 structures by 0.00 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.44 A increased from 3.06 A): 1 out of 3 assignments used, quality = 0.95: HA PRO 109 + H GLY 110 OK 95 97 100 98 2.8-3.5 3.6=91, 3711/2.9=31, 3.8/1256=28, 3.8/1254=17...(11) HA PRO 109 - H GLY 410 far 0 97 0 - 3.7-10.0 HA LEU 87 - H GLY 410 far 0 78 0 - 8.4-18.7 Violated in 2 structures by 0.00 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 1 out of 6 assignments used, quality = 0.90: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.4-2.8 2.9=100 HA3 GLY 110 - H GLY 410 poor 18 90 20 - 2.5-8.8 HB2 SER 111 - H GLY 410 far 5 95 5 - 3.1-9.5 HB2 SER 111 - H GLY 110 far 0 95 0 - 4.7-5.7 HA ARG 108 - H GLY 110 far 0 85 0 - 5.0-6.4 HA ARG 108 - H GLY 410 far 0 85 0 - 5.9-12.2 Violated in 0 structures by 0.00 A. Peak 562 from n15no.peaks (3.82, 8.92, 107.40 ppm; 3.29 A): 1 out of 9 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.7-3.0 2.9=100 HA2 GLY 110 - H GLY 410 far 2 100 3 - 3.2-8.3 HD3 PRO 112 - H GLY 410 far 2 97 3 - 1.8-9.9 HA GLU 113 - H GLY 410 far 2 87 3 - 3.3-12.0 HD3 PRO 112 - H GLY 110 far 0 97 0 - 5.8-6.8 HA GLU 113 - H GLY 110 far 0 87 0 - 6.2-8.8 HA VAL 104 - H GLY 410 far 0 85 0 - 6.3-16.0 HA VAL 104 - H GLY 110 far 0 85 0 - 7.4-10.7 QA GLY 128 - H GLY 110 far 0 78 0 - 8.3-26.5 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 4.66 A increased from 3.92 A): 2 out of 4 assignments used, quality = 0.93: H SER 111 + H GLU 114 OK 87 100 88 99 2.9-5.6 541=61, 566/534=57, 3857/3.4=50, 1259/4.9=40...(13) H SER 111 + H GLU 414 OK 48 100 50 95 1.8-8.5 555/3.0=75, 541=33, 3857/3.1=22, 3.0/572=16...(13) H GLN 107 - H GLU 414 far 0 99 0 - 8.8-16.4 H GLN 107 - H GLU 114 far 0 99 0 - 9.5-11.8 Violated in 4 structures by 0.08 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.34: H GLU 113 + H ALA 115 OK 34 100 35 98 2.9-5.5 535/534=53, 2.9/567=31, 543=31, 6.3/1282=27...(15) H GLY 110 - H ALA 115 poor 19 97 20 - 2.5-6.1 H GLU 113 - H ALA 415 poor 19 100 23 84 1.3-8.3 2.9/567=31, 1270/2.9=30, 4.0/1283=28, 543=17...(14) H GLY 110 - H ALA 415 far 5 97 5 - 3.5-9.3 Violated in 14 structures by 0.62 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.39 A increased from 3.19 A): 1 out of 7 assignments used, quality = 0.97: H ALA 116 + H ALA 115 OK 97 100 98 100 2.1-3.4 630=100, 3.6/1284=52, 2.9/1285=23, 3894/3.0=21...(14) H ALA 116 - H ALA 415 far 5 100 5 - 3.4-8.4 H GLN 59 - H ALA 115 far 0 85 0 - 6.1-12.6 H GLN 59 - H ALA 415 far 0 85 0 - 6.8-9.5 H LEU 89 - H ALA 115 far 0 100 0 - 6.9-11.7 H LEU 89 - H ALA 415 far 0 100 0 - 7.2-13.1 H GLN 101 - H ALA 115 far 0 96 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.22: H SER 111 + H ALA 115 OK 22 100 23 99 3.0-5.9 542=86, 3857/1282=38, 3702/3704=36, 1261/3701=35...(13) H SER 111 - H ALA 415 far 5 100 5 - 2.3-8.3 H GLN 107 - H ALA 115 far 0 99 0 - 6.8-9.8 H GLN 107 - H ALA 415 far 0 99 0 - 7.2-13.7 Violated in 18 structures by 0.91 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 2 out of 14 assignments used, quality = 0.60: HA GLU 113 + H ALA 415 OK 37 100 45 82 2.7-9.2 3.0/1283=35, 2.9/564=21, ~1270=15, ~1683=12...(15) HA GLU 113 + H ALA 115 OK 37 100 38 98 3.0-5.6 3.6/534=50, 2.9/564=38, 5.5/1282=35, 3842/5.3=34...(14) HD3 PRO 112 - H ALA 415 far 5 100 5 - 3.5-9.6 HA2 GLY 110 - H ALA 415 far 0 87 0 - 4.8-11.0 HA2 GLY 110 - H ALA 115 far 0 87 0 - 5.3-8.8 HD3 PRO 112 - H ALA 115 far 0 100 0 - 6.3-8.4 HA3 GLY 94 - H ALA 115 far 0 95 0 - 6.3-13.8 HA VAL 104 - H ALA 115 far 0 100 0 - 6.8-8.6 HA LEU 62 - H ALA 415 far 0 83 0 - 8.3-11.7 HA VAL 104 - H ALA 415 far 0 100 0 - 8.4-11.8 HA LEU 62 - H ALA 115 far 0 83 0 - 8.4-12.7 HD3 PRO 58 - H ALA 115 far 0 93 0 - 8.7-15.1 HD3 PRO 58 - H ALA 415 far 0 93 0 - 9.2-12.7 HA3 GLY 94 - H ALA 415 far 0 95 0 - 9.7-13.4 Violated in 8 structures by 0.40 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.1-3.6 3.6=100 HA GLU 114 - H ALA 415 poor 18 100 30 61 1.0-7.6 3873=15, 5.4/567=12, 509/3859=11, 6.0/1283=10...(12) HD2 PRO 58 - H ALA 115 far 0 100 0 - 8.9-15.3 HD2 PRO 58 - H ALA 415 far 0 100 0 - 8.9-12.1 HA LEU 96 - H ALA 115 far 0 76 0 - 9.8-13.1 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 17 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.4-2.9 3.0=100 HA ALA 115 - H ALA 415 far 2 95 3 - 2.5-7.0 HA ALA 116 - H ALA 415 far 0 71 0 - 4.5-10.2 HA ALA 116 - H ALA 115 far 0 71 0 - 4.7-5.8 HA GLN 105 - H ALA 115 far 0 73 0 - 4.8-8.5 HA LEU 89 - H ALA 415 far 0 93 0 - 5.9-11.3 HA LEU 89 - H ALA 115 far 0 93 0 - 6.0-9.2 HA GLN 105 - H ALA 415 far 0 73 0 - 6.4-12.2 HA GLN 59 - H ALA 115 far 0 99 0 - 6.7-12.2 HA GLN 59 - H ALA 415 far 0 99 0 - 7.6-9.2 QA GLY 106 - H ALA 115 far 0 100 0 - 8.5-10.8 QA GLY 127 - H ALA 115 far 0 87 0 - 8.7-21.8 HA GLN 91 - H ALA 415 far 0 83 0 - 8.9-15.1 QA GLY 106 - H ALA 415 far 0 100 0 - 9.0-14.5 QA GLY 121 - H ALA 115 far 0 65 0 - 9.1-10.7 QA GLY 121 - H ALA 415 far 0 65 0 - 9.4-14.8 HA GLN 91 - H ALA 115 far 0 83 0 - 9.8-13.0 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 2.5-2.9 3.0=100 HA GLU 114 - H GLU 414 far 7 97 8 - 1.7-7.2 HA GLU 85 - H GLU 114 far 0 73 0 - 8.6-14.0 HA ALA 63 - H GLU 414 far 0 100 0 - 8.8-14.9 HA GLU 85 - H GLU 414 far 0 73 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 2.5-3.6 3.6=100 HA GLU 113 - H GLU 414 far 12 100 13 - 1.4-7.4 HD3 PRO 112 - H GLU 414 far 5 96 5 - 3.5-8.1 HA2 GLY 110 - H GLU 414 far 4 71 5 - 2.0-10.7 HD3 PRO 112 - H GLU 114 far 2 96 3 - 4.0-6.6 HA2 GLY 110 - H GLU 114 far 0 71 0 - 5.7-8.2 HA LEU 62 - H GLU 414 far 0 95 0 - 8.0-11.3 HA LEU 62 - H GLU 114 far 0 95 0 - 8.4-11.4 HA VAL 104 - H GLU 114 far 0 100 0 - 8.7-10.6 HA3 GLY 94 - H GLU 114 far 0 99 0 - 8.8-14.9 HA VAL 104 - H GLU 414 far 0 100 0 - 9.0-14.8 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.46 A increased from 5.14 A): 2 out of 2 assignments used, quality = 0.90: HA SER 111 + H GLU 114 OK 84 100 85 99 4.4-6.3 3.0/563=54, 6.7/535=48, 6.0/3807=42, 4.8/3803=41...(13) HA SER 111 + H GLU 414 OK 37 100 40 92 2.7-8.2 ~555=54, 3.0/563=29, 545/536=24, ~3857=16...(14) Violated in 3 structures by 0.05 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 109 + H ALA 115 far 17 100 18 - 3.5-7.0 HA PRO 109 + H ALA 415 far 0 100 0 - 5.6-9.9 Violated in 19 structures by 1.88 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.84 A increased from 2.52 A): 1 out of 4 assignments used, quality = 0.81: H LEU 118 + H ALA 117 OK 81 100 98 84 2.0-2.8 1694/1695=45, 4.6=24, 8239/1298=12, 3916/1297=11...(13) H GLU 114 - H ALA 117 far 0 98 0 - 4.1-6.0 H GLU 114 - H ALA 417 far 0 98 0 - 4.3-9.0 H LEU 118 - H ALA 417 far 0 100 0 - 5.8-11.5 Violated in 0 structures by 0.00 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 1 out of 14 assignments used, quality = 0.29: HA GLU 113 + H ALA 117 OK 29 71 45 90 3.2-6.3 1623/1294=66, 975/533=42, 5.4/577=33, 7.5/1295=15...(6) HA GLU 113 - H ALA 417 far 2 71 3 - 2.2-10.8 HA VAL 104 - H ALA 417 far 0 68 0 - 5.6-15.8 QA GLY 128 - H ALA 117 far 0 92 0 - 5.7-21.6 HA VAL 104 - H ALA 117 far 0 68 0 - 6.1-7.8 HD3 PRO 58 - H ALA 417 far 0 99 0 - 6.5-10.1 HA2 GLY 110 - H ALA 417 far 0 100 0 - 6.7-14.6 HD3 PRO 112 - H ALA 417 far 0 89 0 - 7.1-13.1 HD3 PRO 112 - H ALA 117 far 0 89 0 - 8.0-11.3 QA GLY 128 - H ALA 417 far 0 92 0 - 8.7-28.0 HA2 GLY 110 - H ALA 117 far 0 100 0 - 8.8-12.0 HD2 PRO 97 - H ALA 417 far 0 100 0 - 9.5-18.3 HD3 PRO 58 - H ALA 117 far 0 99 0 - 9.7-13.2 HD2 PRO 126 - H ALA 117 far 0 100 0 - 9.8-18.5 Violated in 13 structures by 0.91 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 2 out of 6 assignments used, quality = 0.97: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.3-3.6 3.6=100 HA ALA 115 + H ALA 117 OK 28 73 40 96 2.9-5.0 3.6/533=58, 2.1/1295=42, 5.0/1294=36, 3895/574=29...(12) HA ALA 115 - H ALA 417 poor 18 73 25 - 3.2-11.3 HA ALA 116 - H ALA 417 far 0 96 0 - 5.8-9.7 HA LEU 89 - H ALA 117 far 0 76 0 - 8.8-12.8 HA LEU 89 - H ALA 417 far 0 76 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 4.62 A increased from 3.70 A): 1 out of 8 assignments used, quality = 0.61: HA GLU 114 + H ALA 117 OK 61 73 93 90 3.1-4.7 5.4/575=42, 4.9/1295=37, 6.9/533=30, 2062/1296=27...(8) HA GLU 114 - H ALA 417 far 4 73 5 - 4.3-8.4 HA ALA 102 - H ALA 417 far 2 81 3 - 4.5-19.7 HD2 PRO 58 - H ALA 417 far 0 83 0 - 6.8-9.9 HD2 PRO 112 - H ALA 417 far 0 78 0 - 7.0-13.0 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.0-10.9 HA ALA 63 - H ALA 417 far 0 97 0 - 8.1-16.7 HD2 PRO 58 - H ALA 117 far 0 83 0 - 9.7-13.1 Violated in 2 structures by 0.01 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 4 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.5-2.9 3.0=100 HA ALA 117 - H ALA 417 far 0 96 0 - 7.6-10.9 HA2 GLY 57 - H ALA 417 far 0 81 0 - 8.6-12.0 HA GLU 60 - H ALA 417 far 0 99 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 5.30 A increased from 4.24 A): 1 out of 2 assignments used, quality = 0.82: H ARG 44 + H ALA 42 OK 82 87 95 100 4.1-5.5 160/3.6=81, 121/4.6=73, 6.0/1792=59, 716/5.8=58...(7) H ARG 44 - H ALA 342 far 0 87 0 - 8.4-16.6 Violated in 2 structures by 0.01 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 1 out of 7 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.7-2.8 2.9=100 HA2 GLY 39 - H ALA 42 far 5 97 5 - 3.2-4.2 HA ALA 43 - H ALA 42 far 0 100 0 - 5.1-5.4 HA ALA 43 - H ALA 342 far 0 100 0 - 5.5-19.9 HA LEU 68 - H ALA 42 far 0 92 0 - 7.7-11.5 HA LEU 68 - H ALA 342 far 0 92 0 - 8.3-19.0 HA GLU 90 - H ALA 342 far 0 92 0 - 9.0-23.1 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 92 + H VAL 119 far 5 99 5 - 4.9-7.4 QE PHE 92 + H VAL 419 far 0 99 0 - 6.2-11.3 Violated in 20 structures by 1.34 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 2.7-2.9 3.0=100 HA VAL 119 - H VAL 419 far 0 100 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 4.05 A increased from 3.60 A): 2 out of 10 assignments used, quality = 0.76: HA ALA 116 + H VAL 119 OK 58 87 90 75 3.0-4.3 3883/3969=38, 1759/3979=25, 624/599=23, 8121/531=22 HA ALA 115 + H VAL 119 OK 42 99 45 95 3.1-4.9 586/531=67, 8118/1310=40, 3942/5.0=38, 3937/5.0=31...(6) HA ALA 115 - H VAL 419 far 0 99 0 - 5.9-11.9 HA ALA 116 - H VAL 419 far 0 87 0 - 6.1-11.0 QA GLY 127 - H VAL 119 far 0 71 0 - 6.6-16.6 HA GLN 59 - H VAL 419 far 0 95 0 - 6.7-10.1 QA GLY 106 - H VAL 419 far 0 98 0 - 7.1-18.2 QA GLY 106 - H VAL 119 far 0 98 0 - 7.1-9.3 HA GLN 59 - H VAL 119 far 0 95 0 - 7.2-13.8 HA LEU 89 - H VAL 419 far 0 99 0 - 9.6-16.4 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 7 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.3-3.6 3.6=100 HA2 GLY 57 - H VAL 419 far 0 100 0 - 7.1-10.7 HA ARG 103 - H VAL 119 far 0 71 0 - 7.3-8.7 HA LEU 118 - H VAL 419 far 0 92 0 - 8.3-12.6 HA2 GLY 57 - H VAL 119 far 0 100 0 - 9.6-16.4 HA GLU 60 - H VAL 119 far 0 90 0 - 9.6-18.6 HA ARG 103 - H VAL 419 far 0 71 0 - 9.7-19.3 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 1 out of 16 assignments used, quality = 0.87: HA ALA 115 + H LEU 118 OK 87 99 90 98 2.6-3.7 3895=63, 3942/3921=44, 3937/3916=38, 8118/1303=30...(12) HA ALA 116 - H LEU 118 far 4 87 5 - 3.6-5.6 HA ALA 115 - H LEU 418 far 0 99 0 - 4.4-11.1 QA GLY 127 - H LEU 118 far 0 71 0 - 5.4-18.0 QA GLY 106 - H LEU 418 far 0 98 0 - 6.5-17.9 QA GLY 127 - H ARG 123 far 0 27 0 - 6.7-12.3 HA GLN 59 - H LEU 418 far 0 95 0 - 6.7-10.8 HA ALA 116 - H LEU 418 far 0 87 0 - 7.2-10.7 QA GLY 106 - H LEU 118 far 0 98 0 - 7.2-9.6 HA GLN 59 - H LEU 118 far 0 95 0 - 7.6-13.5 HA ALA 116 - H ARG 123 far 0 35 0 - 7.7-10.9 QA GLY 106 - H ARG 423 far 0 43 0 - 7.8-24.3 QA GLY 106 - H ARG 123 far 0 43 0 - 8.6-11.5 HA ALA 115 - H ARG 123 far 0 45 0 - 9.1-11.9 HA LEU 89 - H LEU 418 far 0 99 0 - 9.3-15.1 HA GLN 59 - H ARG 423 far 0 40 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.5=100 HA PRO 126 - H GLY 427 far 0 99 0 - 7.4-36.7 HA3 GLY 57 - H GLY 427 far 0 83 0 - 7.7-21.6 HA PRO 109 - H GLY 127 far 0 85 0 - 9.4-25.7 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 12 100 13 - 2.4-12.9 QA GLY 127 - H GLY 427 far 5 97 5 - 4.1-36.2 QA GLY 106 - H GLY 427 far 3 65 5 - 3.2-31.1 QA GLY 106 - H GLY 127 far 0 65 0 - 7.3-20.2 HA GLN 105 - H GLY 427 far 0 100 0 - 7.4-30.6 HA GLN 59 - H GLY 427 far 0 76 0 - 8.6-26.0 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.95: H ARG 124 + H GLU 125 OK 95 99 100 95 1.8-3.6 590=68, 1338/4.3=42, 1337/1334=40, 1339/4.3=38...(8) Violated in 0 structures by 0.00 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.8-3.6 589=99, 4.3/1338=54, 1334/1337=53, 4.3/1339=50...(8) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.88: H ARG 123 + H ARG 124 OK 88 96 93 100 2.5-3.8 609=95, 1300/4.0=47, 3565/5.3=26, 4043/5.3=26...(13) H LEU 118 - H ARG 124 far 0 89 0 - 9.3-12.1 Violated in 3 structures by 0.03 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.97: H GLY 121 + H LEU 122 OK 97 100 100 97 2.6-3.0 617=82, 3.6/614=29, 597/594=26, 621/616=21...(13) H VAL 104 - H LEU 122 far 0 100 0 - 4.5-7.5 H VAL 104 - H LEU 422 far 0 100 0 - 8.2-20.1 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + H LEU 122 OK 92 96 100 97 2.1-2.7 603=75, 4.6/1326=27, 1881/1327=24, 610/614=21...(13) H LEU 118 - H LEU 122 far 0 89 0 - 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.82 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.9-4.7 597/592=88, 3.0/614=73, 3614/2.5=68, 3.6/616=62...(10) Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.1-2.8 597=100, 1496/1495=43, 1494/4.3=39, 3.6/621=33...(10) Violated in 0 structures by 0.00 A. Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 1 out of 5 assignments used, quality = 0.98: H GLY 121 + H ASP 120 OK 98 100 100 98 2.1-2.8 596=79, 1495/1496=36, 4.3/1494=33, 621/3.6=28...(10) H VAL 104 - H ASP 120 far 0 100 0 - 5.2-7.7 H VAL 104 - H ASP 420 far 0 100 0 - 6.5-18.5 H ALA 115 - H ASP 120 far 0 73 0 - 7.4-8.9 H ALA 115 - H ASP 420 far 0 73 0 - 7.8-13.2 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.99: H VAL 119 + H ASP 120 OK 99 100 100 99 2.4-3.1 532=91, 3969/807=39, 3979/806=35, 3967/4.3=31...(12) H VAL 119 - H ASP 420 far 0 100 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 7 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.3-3.5 3.6=100 HD3 PRO 98 - H ALA 55 far 10 100 10 - 4.0-26.9 QA GLY 128 - H ALA 355 far 3 100 3 - 3.6-23.7 HD2 PRO 97 - H ALA 55 far 0 83 0 - 7.3-21.1 HD2 PRO 97 - H ALA 355 far 0 83 0 - 7.3-9.8 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.5-8.9 HD2 PRO 126 - H ALA 355 far 0 90 0 - 8.9-22.2 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 97 + H ALA 55 far 0 68 0 - 5.1-24.6 HA HIS 51 + H ALA 355 far 0 92 0 - 9.4-21.3 HA HIS 51 + H ALA 55 far 0 92 0 - 9.6-10.8 Violated in 20 structures by 3.73 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 9 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.1-2.7 593=96, 1326/4.6=33, 1327/4.6=28, 614/610=26...(13) HE21 GLN 59 - H LEU 418 far 0 22 0 - 5.4-9.0 HE21 GLN 101 - H LEU 418 far 0 26 0 - 5.6-14.3 H LEU 122 - H LEU 118 far 0 46 0 - 6.1-7.9 HE21 GLN 101 - H LEU 118 far 0 26 0 - 6.2-12.4 HE21 GLN 59 - H LEU 118 far 0 22 0 - 6.3-11.9 HE21 GLN 101 - H ARG 423 far 0 68 0 - 6.4-20.2 HE21 GLN 59 - H ARG 423 far 0 60 0 - 7.3-13.3 HE21 GLN 101 - H ARG 123 far 0 68 0 - 9.3-16.0 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 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; 3.71 A increased from 3.12 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 124 + H GLU 125 OK 97 97 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 5.05 A increased from 4.75 A): 1 out of 6 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.4-4.8 4.8=100 HA GLU 54 - H GLU 425 far 0 57 0 - 8.5-16.5 HD3 PRO 58 - H GLU 425 far 0 93 0 - 9.0-16.5 HA VAL 104 - H GLU 125 far 0 100 0 - 9.3-14.3 HD2 PRO 97 - H GLU 125 far 0 89 0 - 9.4-16.7 HA VAL 104 - H GLU 425 far 0 100 0 - 9.6-25.1 Violated in 0 structures by 0.00 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.78: HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 3.0=100 HA ARG 123 + H ARG 124 OK 32 93 35 97 2.2-3.6 3.6=81, 3.0/609=48, 1232/5.3=22, 4034/5.3=21...(10) 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 4 assignments used, quality = 0.86: H ARG 124 + H ARG 123 OK 86 99 88 99 2.5-3.8 591=90, 4.0/1300=47, 5.3/3565=24, 5.3/3563=24...(13) H ARG 108 - H LEU 418 far 0 43 0 - 5.3-16.8 H ARG 108 - H LEU 118 far 0 43 0 - 6.5-9.9 H ARG 124 - H LEU 118 far 0 45 0 - 9.3-12.1 Violated in 5 structures by 0.05 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.96: HA ASP 120 + H ARG 123 OK 96 99 100 97 2.7-3.7 4031/1300=59, 614/593=54, 4027/612=44, 4035/4044=44...(8) HA GLU 125 - H ARG 123 far 0 85 0 - 6.2-8.3 HA ASP 120 - H LEU 118 far 0 45 0 - 6.5-7.7 HA GLU 125 - H LEU 118 far 0 34 0 - 8.7-16.4 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 1 out of 12 assignments used, quality = 0.92: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.3-2.9 3.0=100 HA LEU 122 - H ARG 123 far 0 100 0 - 3.2-3.6 HA ARG 108 - H LEU 418 far 0 46 0 - 3.2-16.8 HA GLN 107 - H LEU 418 far 0 37 0 - 6.0-19.3 HB2 SER 111 - H LEU 418 far 0 46 0 - 6.4-14.6 HA GLN 107 - H LEU 118 far 0 37 0 - 7.7-10.0 HA LEU 122 - H LEU 118 far 0 46 0 - 7.9-10.6 HA ARG 108 - H LEU 118 far 0 46 0 - 7.9-10.6 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.6-11.2 HA ARG 108 - H ARG 423 far 0 100 0 - 9.2-24.9 HB THR 56 - H ARG 423 far 0 81 0 - 9.2-16.2 HA ARG 123 - H LEU 118 far 0 38 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 1.9-4.6 2.3/1300=98, 2.5/3565=79, 2.5/3563=76, 1235/3.0=71...(16) QD ARG 123 - H LEU 118 far 0 45 0 - 7.5-10.4 Violated in 1 structures by 0.00 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.8-2.9 2.9=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.4-5.2 HA ARG 108 - H LEU 422 far 0 100 0 - 7.3-23.2 HA GLN 107 - H LEU 122 far 0 98 0 - 9.1-12.2 HA GLN 107 - H LEU 422 far 0 98 0 - 9.8-24.4 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H LEU 122 OK 100 100 100 100 3.3-4.0 3.6/592=74, 610/593=61, 3.0/594=56, 3.0/1323=45...(16) HA GLU 125 - H LEU 122 far 0 68 0 - 6.0-10.3 Violated in 0 structures by 0.00 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.6-2.9 2.5=100 QA GLY 127 - H LEU 122 far 0 100 0 - 5.3-13.6 HA GLN 105 - H LEU 422 far 0 98 0 - 6.3-22.1 QA GLY 106 - H LEU 122 far 0 95 0 - 7.0-9.4 HA ALA 115 - H LEU 122 far 0 63 0 - 7.6-10.0 QA GLY 106 - H LEU 422 far 0 95 0 - 7.8-22.5 HA GLN 105 - H LEU 122 far 0 98 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 4.67 A increased from 3.73 A): 1 out of 1 assignment used, quality = 0.95: HA VAL 119 + H LEU 122 OK 95 100 95 100 3.3-5.0 3963=95, 4006/3995=68, 4002/1324=68, 621/592=64...(11) Violated in 1 structures by 0.01 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.6-3.0 592=100, 614/3.6=33, 594/597=30, 1326/1319=25...(14) HE21 GLN 101 - H GLY 421 far 0 68 0 - 4.0-18.2 HE21 GLN 59 - H GLY 421 far 0 60 0 - 6.0-11.1 HE21 GLN 101 - H GLY 121 far 0 68 0 - 7.5-14.5 HE21 GLN 59 - H GLY 121 far 0 60 0 - 8.9-15.7 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 1 assignment used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 4.03 A increased from 3.80 A): 1 out of 4 assignments used, quality = 0.91: HA LEU 118 + H GLY 121 OK 91 99 98 95 2.7-4.1 1857=77, 5.3/621=30, 4.5/1320=29, 6.5/597=23...(8) HA ARG 103 - H GLY 121 far 0 87 0 - 5.6-9.7 HA2 GLY 57 - H GLY 421 far 0 99 0 - 8.0-13.3 HA ARG 103 - H GLY 421 far 0 87 0 - 8.0-23.0 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 9 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.2 2.5=100 HA GLN 105 - H GLY 421 far 0 89 0 - 3.7-20.7 QA GLY 127 - H GLY 121 far 0 97 0 - 3.9-14.6 QA GLY 106 - H GLY 421 far 0 100 0 - 6.2-21.5 HA ALA 115 - H GLY 121 far 0 83 0 - 6.5-8.2 QA GLY 106 - H GLY 121 far 0 100 0 - 7.4-10.6 HA ALA 115 - H GLY 421 far 0 83 0 - 8.2-15.5 HA GLN 59 - H GLY 421 far 0 100 0 - 8.4-14.1 HA GLN 105 - H GLY 121 far 0 89 0 - 8.5-10.9 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 = 0.97: HA VAL 119 + H GLY 121 OK 97 100 98 100 3.5-4.5 3.6/597=76, 616/592=59, 3.2/1321=53, 5.3/619=43...(11) HA VAL 119 - H GLY 421 far 0 100 0 - 9.4-16.4 Violated in 0 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.4-3.6 3.6=100 HA VAL 119 - H ASP 420 far 0 100 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 5.06 A increased from 4.05 A): 1 out of 5 assignments used, quality = 0.82: HA ALA 116 + H ASP 120 OK 82 100 85 97 3.7-5.4 1759/806=70, 3959/807=61, 5.4/3905=58, 584/599=26...(6) HA ALA 115 - H ASP 120 far 0 89 0 - 5.8-7.4 HA ALA 115 - H ASP 420 far 0 89 0 - 7.7-14.1 HA ALA 116 - H ASP 420 far 0 100 0 - 8.0-12.0 HD2 PRO 98 - H ASP 420 far 0 78 0 - 8.9-23.0 Violated in 4 structures by 0.09 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 4.46 A increased from 3.57 A): 1 out of 4 assignments used, quality = 0.77: HA ALA 117 + H ASP 120 OK 77 87 90 98 3.3-4.7 3905=67, 3900/1496=61, 3899/4.0=54, 5.4/624=34...(7) HA THR 56 - H ASP 420 far 0 99 0 - 7.4-15.9 HA ALA 117 - H ASP 420 far 0 87 0 - 8.3-14.6 HA3 GLY 110 - H ASP 420 far 0 81 0 - 8.4-19.3 Violated in 3 structures by 0.03 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 5.50 A increased from 4.69 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H VAL 119 OK 100 100 100 100 5.0-5.5 3.0/599=99, 1761/3979=74, 5.6/1312=67, 6.4=63...(6) HA GLU 125 - H VAL 119 far 0 68 0 - 8.3-14.6 Violated in 1 structures by 0.00 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 1 out of 10 assignments used, quality = 0.41: HE22 GLN 59 + H VAL 419 OK 41 100 45 92 3.3-6.9 3976/3979=52, 3966/3967=51, 3972/3969=43, 856/8.1=19...(6) HE22 GLN 107 - H VAL 119 far 0 89 0 - 4.8-6.9 HZ PHE 92 - H VAL 119 far 0 71 0 - 5.2-8.6 HE22 GLN 59 - H VAL 119 far 0 100 0 - 5.8-11.9 QD PHE 92 - H VAL 119 far 0 100 0 - 6.8-9.0 HZ PHE 92 - H VAL 419 far 0 71 0 - 6.9-12.1 QD PHE 92 - H VAL 419 far 0 100 0 - 7.4-12.8 H LEU 96 - H VAL 119 far 0 87 0 - 8.0-11.6 H LEU 96 - H VAL 419 far 0 87 0 - 8.9-15.1 HE22 GLN 107 - H VAL 419 far 0 89 0 - 9.2-16.1 Violated in 11 structures by 0.79 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 1 out of 6 assignments used, quality = 0.30: HE22 GLN 59 + H ASP 420 OK 30 65 50 91 3.2-7.8 3966/4.4=61, 3976/3981=51, 3972/3970=36, 627/532=24 HE22 GLN 107 - H ASP 120 far 2 95 3 - 5.0-9.2 HZ PHE 92 - H ASP 120 far 0 100 0 - 5.6-10.1 HE22 GLN 59 - H ASP 120 far 0 65 0 - 7.7-12.6 HE22 GLN 107 - H ASP 420 far 0 95 0 - 8.4-18.5 HZ PHE 92 - H ASP 420 far 0 100 0 - 8.5-13.9 Violated in 8 structures by 0.70 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + H GLY 428 far 0 99 0 - 9.1-34.2 Violated in 20 structures by 19.10 A. Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 1 out of 11 assignments used, quality = 0.97: H ALA 115 + H ALA 116 OK 97 100 98 99 2.1-3.4 565=96, 1284/3.6=51, 1285/2.9=23, 3.0/3894=20...(14) H ALA 115 - H ALA 416 far 5 100 5 - 3.4-8.4 H ARG 70 - H LEU 368 far 0 65 0 - 4.2-10.8 H ARG 70 - H LEU 68 far 0 65 0 - 4.3-7.1 H VAL 104 - H ALA 416 far 0 90 0 - 7.5-14.6 H GLY 121 - H ALA 116 far 0 90 0 - 7.5-9.0 H VAL 104 - H ALA 116 far 0 90 0 - 7.8-9.7 H GLY 128 - H ALA 116 far 0 97 0 - 8.8-23.3 H GLU 41 - H LEU 368 far 0 64 0 - 8.9-19.4 H GLY 121 - H ALA 416 far 0 90 0 - 9.5-13.8 H GLU 41 - H LEU 68 far 0 64 0 - 9.6-13.5 Violated in 1 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 10 assignments used, quality = 0.95: H ALA 117 + H ALA 116 OK 95 100 95 100 2.3-3.5 533=100, 1294/2.9=55, 1695/1693=31, 1295/3.6=24...(13) H GLY 94 - H ALA 116 far 0 97 0 - 3.8-9.3 H ALA 117 - H ALA 416 far 0 100 0 - 4.6-8.6 H GLU 90 - H LEU 368 far 0 56 0 - 6.8-15.2 H GLY 94 - H ALA 416 far 0 97 0 - 6.9-11.1 H GLU 90 - H LEU 68 far 0 56 0 - 7.3-15.1 H ALA 61 - H ALA 116 far 0 73 0 - 7.3-12.5 H ALA 61 - H ALA 416 far 0 73 0 - 7.4-9.3 H GLU 90 - H ALA 416 far 0 87 0 - 8.3-14.1 H GLU 90 - H ALA 116 far 0 87 0 - 8.5-12.7 Violated in 2 structures by 0.01 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 5.50 A increased from 4.95 A): 2 out of 4 assignments used, quality = 0.73: H GLU 113 + H ALA 116 OK 62 100 63 100 4.2-6.3 544=69, 2.9/975=65, ~1623=57, ~3842=57...(16) H GLU 113 + H ALA 416 OK 27 100 30 91 3.6-9.3 1270/3.6=44, 564/565=30, 544=30, 2.9/975=20...(12) H GLY 110 - H ALA 416 far 5 99 5 - 4.8-12.0 H GLY 110 - H ALA 116 far 2 99 3 - 5.3-8.7 Violated in 3 structures by 0.05 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 - 6.2-10.0 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 far 5 93 5 - 2.4-7.0 HE22 GLN 105 - HE21 GLN 405 far 0 100 0 - 6.2-10.0 HE22 GLN 101 - HE21 GLN 405 far 0 93 0 - 6.9-10.5 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 6 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.0-2.9 494=97, 1219/726=49, 3577/728=29, 495/486=26...(15) H GLY 39 - H GLU 41 far 0 85 0 - 5.2-6.1 H CYS 69 - H GLU 41 far 0 80 0 - 8.5-12.2 H GLN 105 - H VAL 404 far 0 100 0 - 8.9-15.4 H GLU 60 - H VAL 104 far 0 100 0 - 9.7-20.8 H CYS 69 - H GLU 341 far 0 80 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 639 from n15no.peaks (4.07, 8.58, 109.53 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: HA2 GLY 39 + H GLY 39 OK 99 99 100 100 2.3-3.0 3.0=100 HA ALA 42 - H GLY 39 far 0 97 0 - 5.2-7.2 HA ALA 43 - H GLY 39 far 0 78 0 - 5.3-9.2 HA ALA 43 - H GLY 339 far 0 78 0 - 8.7-23.1 Violated in 0 structures by 0.00 A. Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.71: QD PRO 38 + H GLY 39 OK 71 81 100 88 2.6-2.7 2.0/2529=40, 5.0=38, 4.4/642=27, 1476/643=26...(7) Violated in 0 structures by 0.00 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 4.84 A increased from 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + H GLY 39 OK 100 100 100 100 4.3-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.86: HB2 ASP 37 + H GLY 39 OK 86 87 100 99 2.2-3.1 1.8/643=77, 4.4/640=68, 1498/4.8=46, 1550/4.8=42...(6) HD3 ARG 78 - H GLY 339 far 2 100 3 - 4.7-27.6 HB3 TRP 72 - H GLY 39 far 0 97 0 - 7.2-11.1 HD3 ARG 78 - H GLY 39 far 0 100 0 - 7.6-25.6 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 = 0.99: HB3 ASP 37 + H GLY 39 OK 99 100 100 99 3.3-4.6 1.8/642=84, 1476/640=73, 1483/4.8=46, 7.0=38 Violated in 0 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.9-4.4 3.9=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 6.4-6.7 HG2 PRO 40 - H GLY 339 far 0 99 0 - 9.4-24.3 Violated in 3 structures by 0.01 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.99: QG PRO 38 + H GLY 39 OK 97 99 100 98 1.9-2.9 2.0/640=77, 2529=59, 1526/646=36, 1498/642=21...(7) HB3 PRO 38 + H GLY 39 OK 62 63 100 99 2.9-3.7 3.9=91, 2.9/640=63, 2.2/2529=42, 1503/3.0=21...(6) HB2 GLU 41 - H GLY 39 far 0 100 0 - 6.9-8.2 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 2 assignments used, quality = 0.97: QB ALA 42 + H GLY 39 OK 97 99 100 98 2.2-4.4 1504/3.0=69, 1510/3.0=60, 1517/3.9=58, 1526/4.8=54 QB ALA 42 - H GLY 339 far 0 99 0 - 9.1-19.5 Violated in 0 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 1 out of 6 assignments used, quality = 0.87: HD1 TRP 72 + H ARG 44 OK 87 100 88 100 2.6-4.9 54=87, 223/3.6=70, 226/3.8=64, 52/128=56...(6) HD1 TRP 72 - H ARG 344 far 0 100 0 - 4.8-13.3 HZ PHE 47 - H ARG 44 far 0 100 0 - 5.3-10.4 HZ PHE 47 - H ARG 344 far 0 100 0 - 7.4-13.4 H LEU 86 - H ARG 344 far 0 95 0 - 7.4-19.0 H LEU 86 - H ARG 44 far 0 95 0 - 9.1-17.0 Violated in 3 structures by 0.08 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 5.50 A increased from 4.98 A): 1 out of 6 assignments used, quality = 0.64: HD1 TRP 72 + HE ARG 44 OK 64 97 68 97 2.5-7.0 226/5.0=63, 52/650=52, ~1836=47, 54/7.4=34...(6) HZ PHE 47 - HE ARG 44 poor 20 99 20 - 1.9-9.8 H LEU 86 - HE ARG 344 far 5 100 5 - 4.9-19.0 HZ PHE 47 - HE ARG 344 far 5 99 5 - 4.8-12.5 HD1 TRP 72 - HE ARG 344 far 2 97 3 - 4.8-12.4 H LEU 86 - HE ARG 44 far 0 100 0 - 6.2-16.8 Violated in 8 structures by 0.21 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; 5.50 A increased from 5.17 A): 1 out of 2 assignments used, quality = 0.62: HA GLU 41 + HE ARG 44 OK 62 100 80 78 2.7-6.1 52/648=52, 128/7.4=34, 130/7.8=29 HA GLU 41 - HE ARG 344 far 5 100 5 - 5.2-14.7 Violated in 3 structures by 0.05 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 7 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 ARG 70 - HE ARG 344 far 6 85 8 - 3.6-13.3 HD2 ARG 44 - HE ARG 344 far 2 100 3 - 3.0-11.0 HD3 ARG 70 - HE ARG 44 far 2 85 3 - 4.4-13.8 QD ARG 74 - HE ARG 44 far 0 96 0 - 8.6-15.8 QD ARG 74 - HE ARG 344 far 0 96 0 - 9.5-16.5 HD3 PRO 75 - HE ARG 44 far 0 100 0 - 9.7-16.1 Violated in 0 structures by 0.00 A. Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 1 out of 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 poor 6 71 35 22 1.8-11.6 1804/2.9=10, 1826/4.0=4, ~203=4, 1813/5.0=3 HD3 ARG 44 - HE ARG 344 far 4 87 5 - 4.0-10.4 HB2 CYS 69 - HE ARG 344 far 2 71 3 - 3.7-11.7 HB3 ASP 37 - HE ARG 44 far 0 94 0 - 8.0-17.3 HB3 PHE 50 - HE ARG 44 far 0 96 0 - 8.4-14.6 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 11 assignments used, quality = 0.26: HG3 GLU 67 + HE ARG 344 OK 26 93 33 86 3.4-12.2 1820/2.9=75, 2452/6.4=41, 2451/2535=3 HG3 GLU 67 - HE ARG 44 far 7 93 8 - 4.0-12.1 HG3 GLU 85 - HE ARG 344 far 0 85 0 - 6.3-21.3 HG2 PRO 40 - HE ARG 44 far 0 65 0 - 6.3-9.4 HB2 LEU 89 - HE ARG 344 far 0 68 0 - 6.7-19.7 HB2 LEU 89 - HE ARG 44 far 0 68 0 - 7.2-19.4 HG2 PRO 40 - HE ARG 344 far 0 65 0 - 7.9-17.0 HB2 MET 83 - HE ARG 344 far 0 83 0 - 8.0-19.6 HB2 MET 83 - HE ARG 44 far 0 83 0 - 8.0-18.1 HG3 GLU 85 - HE ARG 44 far 0 85 0 - 9.0-19.4 HB2 PRO 38 - HE ARG 44 far 0 65 0 - 9.7-15.2 Violated in 13 structures by 3.04 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 6 assignments used, quality = 0.00: HG3 ARG 70 + HE ARG 344 far 5 71 8 - 4.1-14.6 HG3 ARG 70 + HE ARG 44 far 2 71 3 - 3.6-15.9 QB ALA 63 + HE ARG 44 far 0 100 0 - 9.8-17.9 HB3 ARG 78 + HE ARG 344 far 0 71 0 - 9.9-22.2 Violated in 18 structures by 1.82 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 2.1-4.0 4.0=100 HG3 ARG 44 - HE ARG 344 far 7 96 8 - 4.7-12.0 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: Violated in 20 structures by 2.63 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 6 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.2-4.0 4.0=100 HG2 ARG 44 - HE ARG 344 far 2 83 3 - 3.7-12.2 QD2 LEU 65 - HE ARG 344 far 0 68 0 - 5.4-11.4 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 5.7-11.5 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 5.25 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.95: HA PHE 47 + H ARG 46 OK 95 100 95 100 4.6-5.3 3.0/397=94, 5.3/664=70, 3.0/662=69, 6.2=60...(15) HA PHE 47 - H ARG 346 far 0 100 0 - 7.2-14.3 Violated in 4 structures by 0.02 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 2.9=100 HA ARG 46 - H ARG 346 far 0 81 0 - 7.1-15.6 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 2 assignments used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 45 - H ARG 346 far 0 100 0 - 5.4-16.9 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 1 out of 7 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 1.7-3.0 2.2/664=90, 2.1/666=83, 1170/2.9=56, 1962=55...(15) HB2 PHE 47 - H ARG 46 far 0 81 0 - 4.3-6.1 QD ARG 46 - H ARG 346 far 0 100 0 - 6.3-14.9 HB2 PHE 47 - H ARG 346 far 0 81 0 - 7.7-13.1 HD2 ARG 70 - H ARG 346 far 0 73 0 - 8.3-18.0 HD2 ARG 70 - H ARG 46 far 0 73 0 - 8.6-14.8 HB2 PHE 50 - H ARG 46 far 0 99 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 5.19 A increased from 4.61 A): 1 out of 5 assignments used, quality = 0.86: HB3 PHE 47 + H ARG 46 OK 86 89 98 100 3.8-5.1 675/397=85, 3.0/658=67, 6.1/664=54, 2508/668=53...(11) HB2 CYS 49 - H ARG 46 poor 15 60 25 - 4.2-8.1 HB3 PHE 47 - H ARG 346 far 0 89 0 - 6.0-12.3 HB2 CYS 49 - H ARG 346 far 0 60 0 - 6.6-15.9 HD3 ARG 66 - H ARG 346 far 0 93 0 - 6.7-20.4 Violated in 3 structures by 0.02 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.87: HA ARG 44 + H ARG 46 OK 87 100 88 100 3.4-4.9 3.6/126=78, 1847=63, 3.0/127=57, 1846/397=51...(19) HA ARG 44 - H ARG 346 far 0 100 0 - 6.7-13.1 QB PRO 40 - H ARG 346 far 0 100 0 - 8.9-18.9 QB PRO 40 - H ARG 46 far 0 100 0 - 9.1-10.7 HB3 TRP 72 - H ARG 346 far 0 65 0 - 9.1-18.3 HB3 TRP 72 - H ARG 46 far 0 65 0 - 9.2-11.3 HG2 GLN 64 - H ARG 346 far 0 97 0 - 9.7-21.8 Violated in 2 structures by 0.01 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 5 assignments used, quality = 0.94: QB ARG 46 + H ARG 46 OK 94 99 98 97 2.1-2.8 3.4=57, 2.1/666=48, 2.2/661=35, 4.0/397=25...(14) QB ARG 46 - H ARG 346 far 0 99 0 - 4.7-15.1 QB ALA 61 - H ARG 46 far 0 73 0 - 9.0-13.0 HB2 LEU 65 - H ARG 346 far 0 60 0 - 9.0-16.8 HB2 LEU 65 - H ARG 46 far 0 60 0 - 9.1-14.0 Violated in 2 structures by 0.01 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.63 A increased from 3.42 A): 1 out of 7 assignments used, quality = 0.97: HB2 LEU 45 + H ARG 46 OK 97 97 100 99 1.9-3.5 1.8/667=71, 1872=60, 685/126=54, 3.1/1955=39...(13) QB ARG 48 - H ARG 346 far 0 89 0 - 4.4-14.4 QB ARG 48 - H ARG 46 far 0 89 0 - 4.5-7.0 HB2 LEU 45 - H ARG 346 far 0 97 0 - 7.7-17.5 HB2 LEU 86 - H ARG 346 far 0 100 0 - 9.3-23.5 HG2 ARG 70 - H ARG 346 far 0 81 0 - 9.6-18.7 HG2 ARG 70 - H ARG 46 far 0 81 0 - 10.0-15.8 Violated in 1 structures by 0.00 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 1 out of 9 assignments used, quality = 0.76: QG ARG 46 + H ARG 46 OK 76 85 90 99 2.0-3.7 2.1/664=77, 2.1/661=52, 4.2=47, 4.3/397=32...(15) HG LEU 45 - H ARG 46 far 9 95 10 - 2.2-5.0 QG ARG 48 - H ARG 346 far 0 97 0 - 3.6-14.3 QG ARG 48 - H ARG 46 far 0 97 0 - 4.2-8.3 QB ALA 43 - H ARG 46 far 0 85 0 - 4.7-5.7 QG ARG 46 - H ARG 346 far 0 85 0 - 6.0-15.5 HG LEU 45 - H ARG 346 far 0 95 0 - 7.0-19.0 QB ALA 43 - H ARG 346 far 0 85 0 - 7.8-13.2 QB ALA 95 - H ARG 346 far 0 90 0 - 9.7-13.2 Violated in 4 structures by 0.06 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.80: HB3 LEU 45 + H ARG 46 OK 80 87 93 99 1.9-4.2 1.8/665=75, 687/126=52, 4.6=51, 1942/1955=43...(12) HB3 LEU 45 - H ARG 346 far 0 87 0 - 8.3-17.3 Violated in 2 structures by 0.03 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.84 A increased from 4.30 A): 1 out of 3 assignments used, quality = 0.85: QD2 LEU 68 + H ARG 46 OK 85 95 90 100 2.7-5.2 2505/3.4=85, 2532=76, 2533/397=54, 2508/662=43...(11) QD2 LEU 68 - H ARG 346 far 0 95 0 - 6.2-13.0 HG LEU 65 - H ARG 46 far 0 78 0 - 9.3-13.7 Violated in 2 structures by 0.02 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.64 A increased from 4.36 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 45 + H ARG 46 OK 92 100 93 100 3.5-4.7 1952=94, 3.1/665=80, 3.1/667=79, 2.1/1955=77...(15) QD1 LEU 45 - H ARG 346 far 0 100 0 - 5.6-16.3 Violated in 4 structures by 0.02 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.61 A increased from 4.34 A): 1 out of 6 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 2.9-4.4 3.1/665=79, 3.1/667=78, 5.1=76, 2.1/669=74...(15) QD2 LEU 45 - H ARG 346 far 0 65 0 - 6.4-15.4 QD1 LEU 87 - H ARG 346 far 0 89 0 - 7.0-16.4 QD1 LEU 65 - H ARG 346 far 0 100 0 - 9.3-13.2 QD1 LEU 87 - H ARG 46 far 0 89 0 - 9.4-15.3 QD1 LEU 65 - H ARG 46 far 0 100 0 - 9.8-12.2 Violated in 1 structures by 0.00 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 2.9-3.5 3.6=100 HA ARG 46 - H PHE 347 far 0 81 0 - 5.3-14.0 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 = 0.96: HA LEU 45 + H PHE 47 OK 96 97 100 100 3.4-4.7 3.6/397=87, 103/131=65, 5.2/677=58, 1958/132=58...(9) HA LEU 45 - H PHE 347 far 0 97 0 - 5.7-15.1 HA ARG 66 - H PHE 347 far 0 68 0 - 8.0-14.6 HA ARG 66 - H PHE 47 far 0 68 0 - 8.4-11.2 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 4 assignments used, quality = 0.94: HB2 PHE 47 + H PHE 47 OK 94 95 100 99 2.1-3.5 4.1=72, 1.8/675=71, 2.4/131=50, 4.1/132=39...(10) HB2 PHE 47 - H PHE 347 far 0 95 0 - 5.7-11.0 HB2 PHE 50 - H PHE 47 far 0 65 0 - 7.3-9.0 HB2 PHE 50 - H PHE 347 far 0 65 0 - 7.7-13.3 Violated in 0 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 6 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.5 4.1=76, 1.8/674=75, 2.4/131=52, 4.1/132=41...(11) HB2 CYS 49 - H PHE 47 far 0 60 0 - 3.9-6.8 HB2 CYS 49 - H PHE 347 far 0 60 0 - 4.4-13.5 HD3 ARG 66 - H PHE 347 far 0 93 0 - 4.9-18.3 HB3 PHE 47 - H PHE 347 far 0 89 0 - 5.1-10.1 HD3 ARG 66 - H PHE 47 far 0 93 0 - 9.5-15.7 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 7 assignments used, quality = 0.73: HA ARG 44 + H PHE 47 OK 73 76 100 96 2.6-3.7 1846=42, 745/132=38, 663/397=34, 1809/4.1=32...(10) HA ARG 44 - H PHE 347 far 0 76 0 - 5.6-11.3 HG2 GLN 64 - H PHE 347 far 0 57 0 - 7.6-19.3 HB3 TRP 72 - H PHE 47 far 0 99 0 - 9.0-11.6 HB3 TRP 72 - H PHE 347 far 0 99 0 - 9.5-17.1 QB PRO 40 - H PHE 347 far 0 83 0 - 9.7-17.6 HG2 GLN 64 - H PHE 47 far 0 57 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.84 A increased from 3.61 A): 1 out of 4 assignments used, quality = 0.90: QB ARG 46 + H PHE 47 OK 90 93 98 99 2.4-3.8 4.0=86, 3.4/397=59, 2505/2533=38, 5.2/673=25...(11) QB ARG 46 - H PHE 347 far 2 93 3 - 3.6-13.5 HB2 LEU 65 - H PHE 347 far 0 99 0 - 6.8-14.4 HB2 LEU 65 - H PHE 47 far 0 99 0 - 7.3-11.7 Violated in 1 structures by 0.01 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.62 A increased from 4.11 A): 2 out of 10 assignments used, quality = 0.81: QG ARG 46 + H PHE 47 OK 66 68 98 100 2.3-4.6 4.3=100 QG ARG 48 + H PHE 47 OK 43 100 45 95 3.6-6.4 747/132=63, 1987/131=43, 6.9/674=29, 6.9/675=29...(8) HG LEU 45 - H PHE 47 far 10 99 10 - 4.5-6.6 QG ARG 48 - H PHE 347 far 2 100 3 - 3.2-12.6 QB ALA 43 - H PHE 47 far 0 96 0 - 4.9-6.4 QG ARG 46 - H PHE 347 far 0 68 0 - 5.5-13.6 QB ALA 43 - H PHE 347 far 0 96 0 - 7.3-11.9 QB ALA 95 - H PHE 47 far 0 98 0 - 8.4-12.7 QB ALA 95 - H PHE 347 far 0 98 0 - 8.6-11.7 HG LEU 45 - H PHE 347 far 0 99 0 - 8.7-16.8 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + H PHE 347 far 0 97 0 - 7.8-13.1 QD2 LEU 87 + H PHE 47 far 0 97 0 - 9.0-12.1 Violated in 20 structures by 5.06 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 9 assignments used, quality = 0.89: HA ALA 42 + H LEU 45 OK 80 90 95 94 3.0-3.8 1583/685=57, 1948/1950=48, 1578=43, 5.4/130=22...(7) HA ALA 43 + H LEU 45 OK 44 100 50 89 3.4-4.5 3.6/124=54, 1578=33, 1580/682=29, 1576/126=27...(7) HA LEU 68 - H LEU 45 far 0 73 0 - 4.6-9.3 HA GLU 90 - H LEU 345 far 0 99 0 - 5.9-19.4 HA ALA 43 - H LEU 345 far 0 100 0 - 7.1-16.6 HA LEU 68 - H LEU 345 far 0 73 0 - 7.2-16.0 HA2 GLY 39 - H LEU 45 far 0 85 0 - 8.1-9.6 HA GLU 90 - H LEU 45 far 0 99 0 - 8.1-19.6 HA ALA 42 - H LEU 345 far 0 90 0 - 9.3-17.2 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.6-2.8 3.0=100 HA LEU 45 - H LEU 345 far 0 100 0 - 8.2-15.0 HA LEU 84 - H LEU 345 far 0 100 0 - 8.8-18.3 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 = 0.87: QD ARG 46 + H LEU 45 OK 87 90 98 98 3.2-4.9 661/126=68, 3551/5.8=46, 1580/6.7=35, 7.7/688=26...(12) QD ARG 46 - H LEU 345 far 2 90 3 - 4.5-15.9 HD2 ARG 70 - H LEU 345 far 0 97 0 - 6.5-16.7 HD2 ARG 70 - H LEU 45 far 0 97 0 - 6.9-13.5 HA LEU 73 - H LEU 345 far 0 100 0 - 8.5-17.5 Violated in 0 structures by 0.00 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 2.9-3.5 3.6=100 HA ARG 44 - H LEU 345 far 0 100 0 - 6.2-12.4 HB3 TRP 72 - H LEU 45 far 0 65 0 - 7.0-9.5 QB PRO 40 - H LEU 45 far 0 100 0 - 7.2-8.4 HB3 TRP 72 - H LEU 345 far 0 65 0 - 8.5-15.7 QB PRO 40 - H LEU 345 far 0 100 0 - 8.8-16.6 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.08 A): 0 out of 4 assignments used, quality = 0.00: QB ARG 46 + H LEU 345 far 2 99 3 - 4.0-16.4 QB ARG 46 + H LEU 45 far 0 99 0 - 4.5-5.5 HB2 LEU 65 + H LEU 45 far 0 60 0 - 7.9-14.2 HB2 LEU 65 + H LEU 345 far 0 60 0 - 9.2-15.8 Violated in 19 structures by 0.85 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 10 assignments used, quality = 0.96: HB2 LEU 45 + H LEU 45 OK 96 97 100 99 2.1-2.4 1.8/687=66, 4.0=55, 665/126=41, 3.1/688=36...(13) QB ARG 48 - H LEU 45 far 0 89 0 - 4.6-7.3 HB2 LEU 86 - H LEU 345 far 0 100 0 - 6.4-22.8 QB ARG 48 - H LEU 345 far 0 89 0 - 7.0-13.4 HG2 ARG 70 - H LEU 345 far 0 81 0 - 7.7-17.2 HG2 ARG 70 - H LEU 45 far 0 81 0 - 8.7-15.0 HB2 LEU 86 - H LEU 45 far 0 100 0 - 9.3-19.1 QB LEU 84 - H LEU 345 far 0 97 0 - 9.6-16.3 HB2 LEU 45 - H LEU 345 far 0 97 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 0 out of 10 assignments used, quality = 0.00: HG LEU 45 + H LEU 45 far 14 95 15 - 2.4-4.6 QB ALA 43 + H LEU 45 far 0 85 0 - 3.6-4.4 QG ARG 46 + H LEU 45 far 0 85 0 - 4.1-6.2 QG ARG 48 + H LEU 45 far 0 97 0 - 4.3-8.9 QG ARG 46 + H LEU 345 far 0 85 0 - 5.0-16.5 QG ARG 48 + H LEU 345 far 0 97 0 - 5.6-14.0 QB ALA 43 + H LEU 345 far 0 85 0 - 6.9-13.0 QB ALA 95 + H LEU 345 far 0 90 0 - 9.0-14.3 QB ALA 95 + H LEU 45 far 0 90 0 - 9.9-15.2 Violated in 16 structures by 0.24 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.0-3.6 1.8/685=77, 4.0=65, 667/126=44, 3.1/688=41...(13) QB ALA 42 - H LEU 45 far 0 63 0 - 4.1-4.9 HB3 LEU 45 - H LEU 345 far 0 71 0 - 8.5-16.7 QB ALA 42 - H LEU 345 far 0 63 0 - 9.0-15.4 Violated in 2 structures by 0.01 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 4.25 A increased from 3.78 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 2.4-4.2 1950=94, 3.1/685=76, 3.1/687=73, 2.1/1949=69...(14) QD1 LEU 45 - H LEU 345 far 0 96 0 - 7.4-15.4 QD1 LEU 89 - H LEU 345 far 0 90 0 - 9.7-19.0 Violated in 0 structures by 0.00 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 4.37 A increased from 3.88 A): 1 out of 10 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 3.0-4.4 4.4=100 QD1 LEU 87 - H LEU 345 far 0 89 0 - 4.6-15.2 QD1 LEU 87 - H LEU 45 far 0 89 0 - 7.4-13.8 QD2 LEU 45 - H LEU 345 far 0 65 0 - 8.3-14.5 QD1 LEU 65 - H LEU 45 far 0 100 0 - 8.6-12.5 QD1 LEU 65 - H LEU 345 far 0 100 0 - 8.8-12.8 QD1 LEU 84 - H LEU 345 far 0 89 0 - 9.5-15.2 QD2 LEU 89 - H LEU 45 far 0 85 0 - 9.9-18.9 QD2 LEU 89 - H LEU 345 far 0 85 0 - 9.9-18.6 Violated in 3 structures by 0.00 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 8.37 A. Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 5.29 A increased from 4.98 A): 1 out of 2 assignments used, quality = 0.97: HG3 ARG 44 + H LEU 45 OK 97 100 98 100 2.1-5.3 4.8=100 HG3 ARG 44 - H LEU 345 far 0 100 0 - 6.7-12.4 Violated in 2 structures by 0.01 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 0 out of 2 assignments used, quality = 0.00: HA TRP 72 + H ALA 43 far 0 99 0 - 6.0-8.5 HA TRP 72 + H ALA 343 far 0 99 0 - 7.1-15.7 Violated in 20 structures by 2.42 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.50 A increased from 5.39 A): 1 out of 6 assignments used, quality = 0.70: QD ARG 46 + H ALA 43 OK 70 90 80 96 4.5-5.8 1580/3.0=89, 1797/3.5=35, 682/8.0=29, 712/121=29 HA LEU 73 - H ALA 343 far 2 100 3 - 5.6-15.6 HD2 ARG 70 - H ALA 343 far 2 97 3 - 4.8-16.9 QD ARG 46 - H ALA 343 far 2 90 3 - 5.4-17.0 HD2 ARG 70 - H ALA 43 far 0 97 0 - 7.2-13.7 HA LEU 73 - H ALA 43 far 0 100 0 - 9.0-11.7 Violated in 5 structures by 0.04 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 5.18 A increased from 4.60 A): 2 out of 6 assignments used, quality = 1.00: QB PRO 40 + H ALA 43 OK 99 100 100 99 4.5-5.2 2.2/740=92, ~1631=56, 5.1/129=53, 702/4.6=46 HA ARG 44 + H ALA 43 OK 37 100 38 100 4.9-5.6 3.0/121=93, 4.8/1654=67, 6.3=56, ~716=54...(10) HB3 TRP 72 - H ALA 43 poor 17 65 33 80 4.0-6.4 2633/2.9=56, ~2635=48, 10/740=11 HB3 TRP 72 - H ALA 343 far 0 65 0 - 6.8-15.7 QB PRO 40 - H ALA 343 far 0 100 0 - 6.9-16.3 HA ARG 44 - H ALA 343 far 0 100 0 - 7.7-13.5 Violated in 0 structures by 0.00 A. Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 71 + H ALA 43 far 3 57 5 - 4.9-10.2 HG3 GLN 71 + H ALA 343 far 0 57 0 - 7.8-18.7 Violated in 19 structures by 2.28 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 10 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.0-2.3 2.9=100 HG LEU 45 - H ALA 43 far 0 99 0 - 4.7-7.3 QB ALA 43 - H ALA 343 far 0 100 0 - 6.1-13.1 QG ARG 48 - H ALA 43 far 0 97 0 - 7.6-12.1 QG ARG 66 - H ALA 343 far 0 89 0 - 7.9-16.6 QG ARG 74 - H ALA 43 far 0 78 0 - 8.7-14.5 QG ARG 48 - H ALA 343 far 0 97 0 - 8.8-17.0 QG ARG 74 - H ALA 343 far 0 78 0 - 9.3-18.4 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 5 assignments used, quality = 0.78: QB ALA 42 + H ALA 43 OK 78 83 100 94 2.7-3.1 3.5=72, 700/4.6=28, 4.6/1654=25, 5.0/129=18...(11) HG3 ARG 78 - H ALA 343 far 0 90 0 - 8.3-23.2 QB ALA 42 - H ALA 343 far 0 83 0 - 8.7-15.9 Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 1 out of 8 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.7-2.9 3.0=100 HA ALA 42 - H ALA 43 far 0 90 0 - 3.4-3.5 HA LEU 68 - H ALA 43 far 0 73 0 - 4.9-8.9 HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.2-6.7 HA ALA 43 - H ALA 343 far 0 100 0 - 6.9-17.1 HA LEU 68 - H ALA 343 far 0 73 0 - 6.9-16.4 HA ALA 42 - H ALA 343 far 0 90 0 - 8.8-18.1 HA GLU 90 - H ALA 343 far 0 99 0 - 9.2-21.6 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 42 + H ALA 42 OK 92 95 100 97 2.0-2.2 1792=94, 698/4.6=20, 5.7/701=11, ~1792=11...(8) QB ALA 42 - H ALA 342 far 0 95 0 - 7.7-17.5 HG3 ARG 78 - H ALA 342 far 0 76 0 - 7.9-24.8 Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 4.29 A increased from 3.62 A): 1 out of 8 assignments used, quality = 0.96: HB3 GLU 41 + H ALA 42 OK 96 100 100 97 4.0-4.3 4.6=79, 733/4.6=48, 5.7/1792=40, ~1585=28 HG LEU 86 - H ALA 342 far 2 99 3 - 4.4-24.1 HG LEU 86 - H ALA 42 far 0 99 0 - 6.8-21.0 HB3 GLU 41 - H ALA 342 far 0 100 0 - 7.0-20.0 QE MET 83 - H ALA 342 far 0 68 0 - 7.6-18.3 HG LEU 87 - H ALA 342 far 0 98 0 - 8.0-18.0 QB ARG 48 - H ALA 42 far 0 89 0 - 8.4-11.8 QE MET 83 - H ALA 42 far 0 68 0 - 9.4-15.9 Violated in 2 structures by 0.00 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 1 out of 8 assignments used, quality = 0.83: QB PRO 40 + H ALA 42 OK 83 95 100 88 4.5-4.9 6.6=48, 5.8/701=47, 7.0/700=38, 695/4.6=29 HB3 TRP 72 - H ALA 42 far 2 93 3 - 5.0-7.7 HD3 ARG 78 - H ALA 342 far 0 76 0 - 5.8-25.7 HA ARG 44 - H ALA 42 far 0 90 0 - 7.0-7.8 HA ARG 44 - H ALA 342 far 0 90 0 - 7.9-16.2 QB PRO 40 - H ALA 342 far 0 95 0 - 8.9-16.5 HD3 ARG 78 - H ALA 42 far 0 76 0 - 9.2-24.2 HB3 TRP 72 - H ALA 342 far 0 93 0 - 9.2-16.7 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 1 out of 9 assignments used, quality = 0.73: HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.9 3.0=100 HB3 TRP 72 - H ARG 44 far 0 99 0 - 4.4-6.9 QB TYR 52 - H GLU 54 far 0 47 0 - 5.1-6.6 QB PRO 40 - H ARG 44 far 0 81 0 - 5.7-6.8 HA ARG 44 - H ARG 344 far 0 73 0 - 5.7-11.2 HB3 TRP 72 - H ARG 344 far 0 99 0 - 6.3-13.9 QB PRO 40 - H ARG 344 far 0 81 0 - 7.3-15.1 QB TYR 52 - H GLU 354 far 0 47 0 - 8.3-16.2 HD3 ARG 78 - H ARG 344 far 0 92 0 - 8.9-24.2 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 6 assignments used, quality = 0.87: HD2 ARG 44 + H ARG 44 OK 87 100 88 100 2.6-5.7 1.8/706=87, 3.6/710=85, 3.0/709=77, 3.0/707=77...(11) HD2 ARG 44 - H ARG 344 far 10 100 10 - 4.0-12.3 HD3 ARG 70 - H ARG 44 far 2 78 3 - 5.0-12.1 HD3 ARG 70 - H ARG 344 far 2 78 3 - 5.3-14.1 QD ARG 74 - H ARG 344 far 0 98 0 - 9.1-16.8 QD ARG 74 - H ARG 44 far 0 98 0 - 9.5-15.4 Violated in 2 structures by 0.03 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.02 A increased from 4.72 A): 1 out of 5 assignments used, quality = 0.78: HD3 ARG 44 + H ARG 44 OK 78 87 90 100 3.2-5.2 3.6/710=80, 1.8/705=75, 3.0/709=71, 3.0/707=71...(11) HD3 ARG 44 - H ARG 344 far 4 87 5 - 4.6-11.6 HB2 CYS 69 - H ARG 44 far 4 71 5 - 4.4-9.7 HB2 CYS 69 - H ARG 344 far 0 71 0 - 5.4-12.1 HB3 ASP 37 - H ARG 44 far 0 95 0 - 5.6-14.4 Violated in 1 structures by 0.01 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 1.8-4.5 4.9=93, 2.9/710=85, 1.8/709=80, 3.0/706=62...(11) HG3 ARG 44 - H ARG 344 far 0 100 0 - 6.6-11.5 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 6 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-3.1 3.8=100 HB3 ARG 44 - H ARG 344 far 0 100 0 - 5.6-12.8 QD1 LEU 73 - H ARG 344 far 0 92 0 - 6.6-14.0 QD1 LEU 73 - H ARG 44 far 0 92 0 - 7.6-11.4 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 6 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 1.8-4.6 4.9=92, 2.9/710=84, 1.8/707=79, 3.0/706=61...(11) HG2 ARG 44 - H ARG 344 far 0 83 0 - 5.2-12.7 QD2 LEU 65 - H ARG 344 far 0 68 0 - 7.6-11.3 QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.2-10.7 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 = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.1-3.6 3.8=92, 2.9/709=40, 2.9/707=39, 4.6/124=36...(10) HB2 ARG 44 - H ARG 344 far 0 85 0 - 6.4-13.1 Violated in 0 structures by 0.00 A. Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.9 3.0=100 QA GLY 128 - H GLU 354 far 0 97 0 - 4.2-23.5 HD3 PRO 98 - H GLU 54 far 0 99 0 - 5.1-25.2 HD2 PRO 97 - H GLU 354 far 0 98 0 - 5.5-8.6 HA ARG 66 - H ARG 44 far 0 47 0 - 6.9-11.7 HD3 PRO 58 - H GLU 54 far 0 96 0 - 7.0-9.5 HD2 PRO 40 - H ARG 44 far 0 65 0 - 7.5-9.0 HA ARG 48 - H ARG 44 far 0 80 0 - 8.1-10.3 HA ARG 66 - H ARG 344 far 0 47 0 - 8.6-13.6 HD2 PRO 97 - H GLU 54 far 0 98 0 - 9.2-19.4 HA ARG 48 - H ARG 344 far 0 80 0 - 9.5-13.9 HD3 PRO 98 - H GLU 354 far 0 99 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 5.50 A increased from 4.85 A): 2 out of 7 assignments used, quality = 0.72: QD ARG 46 + H ARG 44 OK 62 81 80 96 4.5-5.8 1580/3.6=68, 682/124=44, 661/127=42, 694/121=40...(7) HB2 PHE 47 + H ARG 44 OK 26 72 40 89 4.7-6.7 ~1809=59, 1810/3.0=54, 7.0/127=24, 8.9/124=23 QD ARG 46 - H ARG 344 far 4 81 5 - 4.2-15.2 HB2 PHE 47 - H ARG 344 far 0 72 0 - 5.9-12.4 HA LEU 73 - H ARG 344 far 0 53 0 - 6.3-15.0 HD3 PRO 97 - H GLU 354 far 0 76 0 - 6.5-9.5 HA LEU 73 - H ARG 44 far 0 53 0 - 8.5-11.8 Violated in 1 structures by 0.01 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 11 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.1-2.7 3.3=100 HG LEU 68 - H ARG 44 far 9 51 18 - 3.0-6.3 HG LEU 68 - H ARG 344 far 0 51 0 - 5.0-12.3 HB3 PRO 97 - H GLU 354 far 0 83 0 - 5.9-8.6 HB3 PRO 98 - H GLU 54 far 0 68 0 - 6.2-27.5 HB3 GLU 60 - H GLU 54 far 0 97 0 - 7.3-10.6 HB3 PRO 97 - H GLU 54 far 0 83 0 - 8.0-22.0 QG PRO 75 - H ARG 344 far 0 45 0 - 8.1-15.9 HB3 GLU 60 - H GLU 354 far 0 97 0 - 8.7-19.0 QB GLU 76 - H ARG 44 far 0 53 0 - 9.0-18.1 QG PRO 75 - H ARG 44 far 0 45 0 - 9.3-16.6 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.73 A increased from 3.51 A): 1 out of 6 assignments used, quality = 0.80: HB2 ARG 44 + H ARG 44 OK 80 81 100 99 2.1-3.6 3.8=92, 4.6/124=37, 3.6/1834=27, 2.9/709=26...(9) HB3 LEU 68 - H ARG 44 poor 12 65 33 59 2.6-7.1 ~2497=18, 1152/3.0=17, ~2507=14, 800/3.6=10...(7) HB3 LEU 68 - H ARG 344 far 0 65 0 - 5.2-14.1 HB2 ARG 44 - H ARG 344 far 0 81 0 - 6.4-13.1 Violated in 0 structures by 0.00 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 13 assignments used, quality = 0.81: QB ALA 43 + H ARG 44 OK 81 82 100 99 1.8-2.8 1655=85, 2.9/121=49, 1651/54=26, 1629/3.0=25...(15) HG LEU 45 - H ARG 44 far 0 79 0 - 4.4-7.0 QB ALA 43 - H ARG 344 far 0 82 0 - 5.6-11.6 QG ARG 48 - H ARG 44 far 0 76 0 - 5.7-10.3 QG ARG 66 - H ARG 344 far 0 69 0 - 6.4-14.5 QG ARG 48 - H ARG 344 far 0 76 0 - 7.5-14.7 QB ALA 95 - H GLU 54 far 0 100 0 - 8.1-15.5 QG ARG 74 - H ARG 44 far 0 60 0 - 8.6-14.8 QB ALA 95 - H GLU 354 far 0 100 0 - 8.7-10.0 QG ARG 66 - H ARG 44 far 0 69 0 - 8.9-13.2 QG ARG 74 - H ARG 344 far 0 60 0 - 9.0-17.0 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 4.81 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 9 assignments used, quality = 0.96: HA GLU 53 + H GLU 54 OK 96 100 100 96 2.1-2.5 3.6=87, 96/4.8=31, 3.0/2097=21, 2182/3.0=20...(6) HA GLU 67 - H ARG 344 far 0 55 0 - 4.4-15.9 HA2 GLY 57 - H GLU 54 far 0 65 0 - 5.2-7.8 HA THR 56 - H GLU 54 far 0 87 0 - 6.5-7.2 HA THR 56 - H GLU 354 far 0 87 0 - 7.3-21.0 HA GLU 67 - H ARG 44 far 0 55 0 - 7.5-11.3 HA3 GLY 39 - H ARG 44 far 0 53 0 - 8.2-10.0 HA GLU 60 - H GLU 354 far 0 96 0 - 8.8-21.2 HA GLU 60 - H GLU 54 far 0 96 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 1 out of 10 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.7-2.9 3.0=100 QA GLY 128 - H GLU 354 far 2 81 3 - 4.2-23.5 HD3 PRO 98 - H GLU 54 far 0 82 0 - 5.1-25.2 HD2 PRO 97 - H GLU 354 far 0 69 0 - 5.5-8.6 HD3 PRO 58 - H GLU 54 far 0 63 0 - 7.0-9.5 HD2 PRO 40 - H ARG 44 far 0 97 0 - 7.5-9.0 HA ARG 48 - H ARG 44 far 0 100 0 - 8.1-10.3 HD2 PRO 97 - H GLU 54 far 0 69 0 - 9.2-19.4 HA ARG 48 - H ARG 344 far 0 100 0 - 9.5-13.9 HD3 PRO 98 - H GLU 354 far 0 82 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 2 out of 11 assignments used, quality = 0.97: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.4-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 46 100 48 98 3.8-5.2 3.6/123=63, 5.0/722=43, 2.9/579=37, 5.4/128=36...(10) HA LEU 68 - H ARG 44 far 5 99 5 - 3.6-7.6 HA LEU 68 - H ARG 344 far 0 99 0 - 5.6-14.4 HA ALA 43 - H ARG 344 far 0 95 0 - 6.4-15.3 HA2 GLY 39 - H ARG 44 far 0 100 0 - 7.2-9.1 HA GLU 90 - H ARG 344 far 0 76 0 - 7.3-19.1 HA LEU 96 - H GLU 354 far 0 80 0 - 7.3-10.5 HA GLU 90 - H ARG 44 far 0 76 0 - 7.7-18.9 HA ALA 42 - H ARG 344 far 0 100 0 - 8.7-16.1 HA LEU 96 - H GLU 54 far 0 80 0 - 9.6-19.0 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 2.1-2.5 3.6=96, 96/4.8=30, 3.0/1343=27, 2182/3.0=24...(6) HA THR 56 - H GLU 54 far 0 81 0 - 6.5-7.2 HA THR 56 - H GLU 354 far 0 81 0 - 7.3-21.0 HA GLU 60 - H GLU 354 far 0 49 0 - 8.8-21.2 HA GLU 60 - H GLU 54 far 0 49 0 - 9.1-13.5 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 13 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 1.8-2.8 3.6=99, 2.9/123=55, 1651/647=29, 1629/3.0=28...(16) HG LEU 45 - H ARG 44 far 0 99 0 - 4.4-7.0 QB ALA 43 - H ARG 344 far 0 100 0 - 5.6-11.6 QG ARG 48 - H ARG 44 far 0 97 0 - 5.7-10.3 QG ARG 66 - H ARG 344 far 0 90 0 - 6.4-14.5 QG ARG 48 - H ARG 344 far 0 97 0 - 7.5-14.7 QB ALA 95 - H GLU 54 far 0 81 0 - 8.1-15.5 QG ARG 74 - H ARG 44 far 0 81 0 - 8.6-14.8 QB ALA 95 - H GLU 354 far 0 81 0 - 8.7-10.0 QG ARG 66 - H ARG 44 far 0 90 0 - 8.9-13.2 QG ARG 74 - H ARG 344 far 0 81 0 - 9.0-17.0 Violated in 0 structures by 0.00 A. Peak 724 from n15no.peaks (3.80, 7.97, 117.89 ppm; 3.33 A): 1 out of 9 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.7-2.9 3.0=100 HA3 GLY 94 - H VAL 104 far 0 93 0 - 6.7-14.7 HD3 PRO 58 - H VAL 104 far 0 95 0 - 6.9-18.9 HD2 PRO 126 - H VAL 404 far 0 83 0 - 7.1-30.0 HA2 GLY 110 - H VAL 404 far 0 89 0 - 7.5-19.3 HD3 PRO 58 - H VAL 404 far 0 95 0 - 7.7-11.7 HD2 PRO 97 - H VAL 104 far 0 90 0 - 9.0-10.4 HA VAL 104 - H VAL 404 far 0 100 0 - 9.6-14.9 HA GLU 113 - H VAL 404 far 0 100 0 - 9.9-17.4 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 5.29 A increased from 4.45 A): 1 out of 4 assignments used, quality = 0.84: QD1 LEU 96 + H VAL 104 OK 84 96 88 100 4.1-5.5 3591/726=93, 3356=83, 3331/738=68, 3589/728=65...(8) QD1 LEU 96 - H VAL 404 far 0 96 0 - 7.8-11.1 Violated in 6 structures by 0.09 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 1 out of 17 assignments used, quality = 0.94: QQG VAL 104 + H VAL 104 OK 94 97 100 96 1.5-2.0 3.2=63, 1.9/728=41, 1219/637=34, 3597/738=21...(15) QD1 LEU 122 - H VAL 104 far 9 95 10 - 2.7-5.1 QG2 ILE 100 - H VAL 104 far 2 87 3 - 2.1-6.3 QD2 LEU 86 - H GLU 341 far 0 82 0 - 2.9-17.4 QD1 ILE 100 - H VAL 104 far 0 100 0 - 3.4-6.4 QD2 LEU 122 - H VAL 104 far 0 93 0 - 4.0-7.2 QG2 VAL 77 - H GLU 341 far 0 84 0 - 4.9-15.8 QD2 LEU 86 - H GLU 41 far 0 82 0 - 5.1-15.4 QG1 VAL 77 - H GLU 341 far 0 62 0 - 5.7-13.9 QQG VAL 104 - H VAL 404 far 0 97 0 - 7.3-9.6 QG2 VAL 77 - H GLU 41 far 0 84 0 - 7.3-14.7 QG2 ILE 100 - H VAL 404 far 0 87 0 - 8.0-15.6 QD1 ILE 100 - H VAL 404 far 0 100 0 - 8.3-15.2 QD1 LEU 122 - H VAL 404 far 0 95 0 - 8.6-15.3 QG1 VAL 77 - H GLU 41 far 0 62 0 - 9.0-14.3 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 4.48 A increased from 3.77 A): 3 out of 8 assignments used, quality = 0.93: QB ALA 42 + H GLU 41 OK 84 85 100 99 4.0-4.4 1792/4.6=65, 5.8=45, 5.7/736=29, ~129=28...(15) QB ALA 102 + H VAL 104 OK 47 100 48 100 4.0-4.9 242/486=84, 3558/3.6=62, 1218/637=45, 5.7/726=44...(15) HB3 LEU 118 + H VAL 104 OK 23 83 28 99 4.1-5.8 3593/726=83, 3586/3.0=49, ~3941=31, ~3595=30...(10) QB ALA 42 - H GLU 341 far 0 85 0 - 7.4-18.4 HB3 LEU 118 - H VAL 404 far 0 83 0 - 8.0-14.9 QB ALA 102 - H VAL 404 far 0 100 0 - 8.9-16.2 Violated in 0 structures by 0.00 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 3.60 A increased from 2.88 A): 1 out of 16 assignments used, quality = 1.00: HB VAL 104 + H VAL 104 OK 100 100 100 100 2.2-3.6 3576=97, 1.9/726=90, 3577/637=44, 3598/738=25...(10) HB3 GLN 101 - H VAL 104 far 0 92 0 - 4.9-6.3 QB ARG 70 - H GLU 341 far 0 76 0 - 5.4-16.9 QG PRO 75 - H GLU 341 far 0 62 0 - 5.9-18.6 QB ARG 123 - H VAL 404 far 0 99 0 - 6.7-21.5 QB GLU 76 - H GLU 41 far 0 54 0 - 6.8-18.7 QB ARG 123 - H VAL 104 far 0 99 0 - 7.4-10.4 HB2 PRO 109 - H VAL 104 far 0 71 0 - 7.7-10.9 HB3 PRO 98 - H VAL 104 far 0 76 0 - 8.3-10.2 HB3 GLN 101 - H VAL 404 far 0 92 0 - 8.4-15.8 HB3 PRO 126 - H VAL 404 far 0 90 0 - 9.1-29.8 HB VAL 104 - H VAL 404 far 0 100 0 - 9.2-14.4 QG PRO 75 - H GLU 41 far 0 62 0 - 9.2-17.3 QB GLU 76 - H GLU 341 far 0 54 0 - 9.8-16.5 QB ARG 70 - H GLU 41 far 0 76 0 - 9.9-12.6 HB2 PRO 109 - H VAL 404 far 0 71 0 - 9.9-15.5 Violated in 2 structures by 0.00 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.96 A increased from 4.67 A): 1 out of 11 assignments used, quality = 0.79: QD ARG 103 + H VAL 104 OK 79 81 98 100 3.3-5.0 3561=90, 3552/3.6=77, 3.3/3569=73, 3.3/3567=58...(11) HA LEU 73 - H GLU 341 far 3 100 3 - 5.0-16.5 QD ARG 46 - H GLU 341 far 2 85 3 - 4.8-20.2 HD2 ARG 70 - H GLU 341 far 0 99 0 - 6.6-18.3 HD3 PRO 97 - H VAL 104 far 0 85 0 - 7.3-8.7 QD ARG 46 - H GLU 41 far 0 85 0 - 7.9-9.5 QD ARG 124 - H VAL 404 far 0 75 0 - 8.0-26.1 HA LEU 73 - H GLU 41 far 0 100 0 - 8.2-11.9 QD ARG 124 - H VAL 104 far 0 75 0 - 8.5-15.0 HD2 ARG 70 - H GLU 41 far 0 99 0 - 8.6-16.1 QD ARG 103 - H VAL 404 far 0 81 0 - 8.8-16.1 Violated in 3 structures by 0.01 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 1 out of 8 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 2.8-3.4 3.6=100 HB3 TRP 72 - H GLU 41 far 2 96 3 - 3.7-6.7 HD3 ARG 78 - H GLU 341 far 0 81 0 - 5.5-24.0 HA ARG 44 - H GLU 41 far 0 87 0 - 7.6-9.2 HA ARG 44 - H GLU 341 far 0 87 0 - 7.9-17.1 QB PRO 40 - H GLU 341 far 0 92 0 - 8.1-16.8 HD3 ARG 78 - H GLU 41 far 0 81 0 - 8.5-22.3 HB3 TRP 72 - H GLU 341 far 0 96 0 - 8.9-16.9 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.76 A increased from 3.17 A): 1 out of 17 assignments used, quality = 0.95: HB3 GLU 41 + H GLU 41 OK 95 96 100 100 2.5-3.6 1.8/736=84, 4.0=81, 3.0/734=64, 3.0/735=53...(10) HB ILE 100 - H VAL 104 far 12 83 15 - 2.9-5.6 HG LEU 86 - H GLU 341 far 7 100 8 - 1.9-23.2 HG2 ARG 103 - H VAL 104 far 3 54 5 - 2.2-4.8 HG LEU 86 - H GLU 41 far 0 100 0 - 4.5-20.6 HB3 ARG 124 - H VAL 404 far 0 81 0 - 6.8-27.6 HG LEU 87 - H GLU 341 far 0 100 0 - 6.8-17.2 HG2 ARG 123 - H VAL 104 far 0 75 0 - 6.9-10.7 HB3 ARG 124 - H VAL 104 far 0 81 0 - 7.1-14.7 HG2 ARG 123 - H VAL 404 far 0 75 0 - 7.2-22.9 HB3 ARG 74 - H GLU 341 far 0 97 0 - 8.4-19.9 HB3 GLU 41 - H GLU 341 far 0 96 0 - 8.5-19.2 HG LEU 84 - H GLU 341 far 0 97 0 - 8.6-18.9 QB ARG 48 - H GLU 41 far 0 71 0 - 9.2-13.0 HG LEU 87 - H GLU 41 far 0 100 0 - 9.2-15.8 HB3 ARG 74 - H GLU 41 far 0 97 0 - 9.7-15.0 HB ILE 100 - H VAL 404 far 0 83 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 9 assignments used, quality = 0.89: HG2 GLU 41 + H GLU 41 OK 89 100 95 94 1.8-3.2 26/736=55, 1.8/735=53, 3.0/733=45, 4.9=32...(8) QG GLU 125 - H VAL 404 far 0 72 0 - 5.1-26.7 QB GLN 107 - H VAL 104 far 0 62 0 - 5.2-8.3 HB2 LEU 87 - H GLU 341 far 0 99 0 - 5.8-17.1 QG GLU 99 - H VAL 104 far 0 68 0 - 6.2-7.6 QG GLU 125 - H VAL 104 far 0 72 0 - 7.8-15.3 HB2 PRO 126 - H VAL 404 far 0 82 0 - 9.3-30.9 HG2 GLU 41 - H GLU 341 far 0 100 0 - 9.5-19.7 QB GLN 107 - H VAL 404 far 0 62 0 - 9.7-15.4 Violated in 3 structures by 0.03 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.98 A increased from 3.54 A): 1 out of 9 assignments used, quality = 0.95: HG3 GLU 41 + H GLU 41 OK 95 100 95 100 1.9-4.1 1.8/734=90, 3.0/736=70, 3.0/733=63, 4.9=53...(9) HG3 PRO 58 - H VAL 104 far 0 85 0 - 6.1-16.5 HB2 MET 83 - H GLU 341 far 0 76 0 - 6.4-20.0 HG3 PRO 58 - H VAL 404 far 0 85 0 - 6.5-11.3 HB VAL 77 - H GLU 341 far 0 99 0 - 6.6-18.5 HB2 MET 83 - H GLU 41 far 0 76 0 - 7.9-19.4 HG3 GLU 41 - H GLU 341 far 0 100 0 - 8.8-20.4 HG3 GLU 113 - H VAL 404 far 0 49 0 - 9.1-18.1 HG2 PRO 98 - H VAL 104 far 0 80 0 - 9.1-10.8 Violated in 2 structures by 0.02 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.38 A increased from 3.00 A): 1 out of 17 assignments used, quality = 0.92: HB2 GLU 41 + H GLU 41 OK 92 100 95 97 2.1-3.5 1.8/733=61, 4.0=59, 26/734=56, 3.0/735=42...(9) HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.1-6.2 HG3 GLN 101 - H VAL 104 far 0 85 0 - 5.5-7.4 HB3 PRO 38 - H GLU 41 far 0 71 0 - 5.9-7.3 QG PRO 38 - H GLU 41 far 0 98 0 - 6.1-6.9 QG PRO 126 - H VAL 404 far 0 76 0 - 6.3-27.5 HB2 GLU 125 - H VAL 404 far 0 84 0 - 6.4-27.9 QB GLU 99 - H VAL 104 far 0 81 0 - 6.7-7.9 HB3 PRO 58 - H VAL 404 far 0 64 0 - 7.7-10.2 HG LEU 68 - H GLU 341 far 0 92 0 - 7.8-17.7 HG LEU 68 - H GLU 41 far 0 92 0 - 8.0-10.9 HB3 PRO 58 - H VAL 104 far 0 64 0 - 8.4-16.2 HG3 GLN 101 - H VAL 404 far 0 85 0 - 9.2-15.1 HB2 GLU 41 - H GLU 341 far 0 100 0 - 9.3-19.8 QG PRO 38 - H GLU 341 far 0 98 0 - 9.4-23.0 HB2 GLU 125 - H VAL 104 far 0 84 0 - 9.6-17.2 HB3 PRO 97 - H VAL 104 far 0 64 0 - 9.8-10.8 Violated in 1 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 4.37 A increased from 3.88 A): 1 out of 9 assignments used, quality = 0.65: HA ILE 100 + H VAL 104 OK 65 79 88 94 2.8-4.8 3455/4.7=44, 3549/4.8=38, 3548/4.8=34, 5.4/3526=32...(11) HA ALA 43 - H GLU 341 far 0 68 0 - 4.9-20.8 HA ALA 43 - H GLU 41 far 0 68 0 - 6.6-7.3 HD2 PRO 75 - H GLU 341 far 0 78 0 - 7.3-19.3 HB3 SER 79 - H GLU 341 far 0 71 0 - 7.5-24.9 HA GLU 90 - H GLU 341 far 0 90 0 - 8.5-23.0 HA GLU 90 - H GLU 41 far 0 90 0 - 9.7-22.2 HA GLU 90 - H VAL 404 far 0 72 0 - 9.9-23.0 HA PHE 92 - H VAL 104 far 0 45 0 - 10.0-14.3 Violated in 5 structures by 0.09 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 4.21 A increased from 3.97 A): 1 out of 4 assignments used, quality = 0.81: HA GLN 101 + H VAL 104 OK 81 90 90 100 3.1-4.4 3526=82, 3597/726=73, 516/637=49, 3598/728=40...(13) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.8-9.8 HD3 PRO 109 - H VAL 404 far 0 78 0 - 8.3-16.9 HA GLN 101 - H VAL 404 far 0 90 0 - 9.1-14.4 Violated in 2 structures by 0.02 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 8 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.3-3.6 3.6=100 HA LEU 118 - H VAL 104 far 0 93 0 - 5.1-6.9 HA LEU 86 - H GLU 341 far 0 77 0 - 6.0-23.0 HA LEU 118 - H VAL 404 far 0 93 0 - 6.0-17.2 HA PRO 98 - H VAL 104 far 0 89 0 - 6.1-8.0 HA GLU 99 - H VAL 104 far 0 65 0 - 6.3-7.9 HA LEU 86 - H GLU 41 far 0 77 0 - 8.7-20.2 HA GLU 76 - H GLU 41 far 0 73 0 - 9.5-21.0 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 = 0.77: HA PRO 40 + H ALA 43 OK 77 89 100 87 3.7-4.3 1631/2.9=62, 2.2/695=34, 5.3/129=34, 7.6/698=18 HA PRO 40 - H ALA 343 far 0 89 0 - 9.6-17.7 Violated in 1 structures by 0.00 A. Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.9 3.0=100 HA ARG 48 - H ARG 348 far 2 87 3 - 1.8-9.9 HA ARG 66 - H ARG 348 far 0 90 0 - 8.3-15.6 HA3 GLY 94 - H ARG 348 far 0 63 0 - 8.8-13.6 HA ARG 66 - H ARG 48 far 0 90 0 - 9.5-12.4 HA3 GLY 94 - H ARG 48 far 0 63 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.54 A increased from 4.03 A): 1 out of 6 assignments used, quality = 0.97: HB2 PHE 47 + H ARG 48 OK 97 100 98 100 1.8-4.6 4.1=100 HB2 PHE 47 - H ARG 348 far 5 100 5 - 4.3-11.5 QD ARG 46 - H ARG 48 far 2 78 3 - 4.6-7.6 HB2 PHE 50 - H ARG 348 far 0 89 0 - 4.7-12.6 HB2 PHE 50 - H ARG 48 far 0 89 0 - 6.1-7.3 QD ARG 46 - H ARG 348 far 0 78 0 - 6.4-14.1 Violated in 1 structures by 0.01 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.0-4.1 4.1=100 HB3 PHE 47 - H ARG 348 far 5 98 5 - 4.1-10.7 HD3 ARG 66 - H ARG 348 far 0 99 0 - 5.8-19.2 HB3 PHE 92 - H ARG 348 far 0 99 0 - 9.2-14.2 Violated in 1 structures by 0.00 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.76 A increased from 4.23 A): 1 out of 4 assignments used, quality = 0.90: QD ARG 48 + H ARG 48 OK 90 100 90 100 1.6-4.9 2.1/747=90, 5.2=79, 5.3/138=53, 1981/4.3=47...(7) QD ARG 48 - H ARG 348 far 5 100 5 - 4.1-12.6 HB3 HIS 51 - H ARG 348 far 0 63 0 - 7.9-17.1 HB3 HIS 51 - H ARG 48 far 0 63 0 - 8.4-10.1 Violated in 2 structures by 0.01 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 5.50 A increased from 4.69 A): 1 out of 4 assignments used, quality = 0.75: HA ARG 44 + H ARG 48 OK 75 87 88 99 3.8-6.0 676/132=76, 1809/4.1=56, 5.3/1958=52, 1810/4.1=47...(8) HG2 GLN 64 - H ARG 348 far 0 71 0 - 6.0-19.5 HA ARG 44 - H ARG 348 far 0 87 0 - 6.1-11.0 HG2 GLN 64 - H ARG 48 far 0 71 0 - 9.1-13.7 Violated in 3 structures by 0.06 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.0-2.7 3.3=100 QB ARG 48 - H ARG 348 far 2 96 3 - 3.4-10.5 HB3 GLU 41 - H ARG 48 far 0 100 0 - 7.9-11.5 HB3 GLU 41 - H ARG 348 far 0 100 0 - 8.7-17.3 HG LEU 86 - H ARG 348 far 0 97 0 - 9.0-21.5 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 4.03 A increased from 3.58 A): 1 out of 10 assignments used, quality = 0.98: QG ARG 48 + H ARG 48 OK 98 99 100 98 1.8-4.0 1989=78, 2.1/744=54, 4.3/138=50, 1987/4.3=31...(9) QG ARG 48 - H ARG 348 far 2 99 3 - 2.6-10.8 QG ARG 46 - H ARG 48 far 0 76 0 - 4.4-6.8 HG LEU 45 - H ARG 48 far 0 98 0 - 4.8-7.9 QG ARG 46 - H ARG 348 far 0 76 0 - 5.5-14.2 QB ALA 43 - H ARG 48 far 0 92 0 - 6.7-8.3 QB ALA 95 - H ARG 348 far 0 96 0 - 7.0-10.2 QB ALA 95 - H ARG 48 far 0 96 0 - 7.7-11.3 QB ALA 43 - H ARG 348 far 0 92 0 - 8.9-12.8 HG LEU 45 - H ARG 348 far 0 98 0 - 9.0-14.9 Violated in 1 structures by 0.00 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 5.50 A increased from 4.88 A): 1 out of 5 assignments used, quality = 0.82: QD2 LEU 45 + H ARG 48 OK 82 100 83 100 3.8-5.7 1954=100, 764/1958=79, 6.4/745=39, 7.8/136=33 QD2 LEU 45 - H ARG 348 far 0 100 0 - 6.8-12.7 QD1 LEU 65 - H ARG 348 far 0 76 0 - 7.3-10.9 QD1 LEU 65 - H ARG 48 far 0 76 0 - 7.3-9.5 QD1 LEU 87 - H ARG 348 far 0 98 0 - 8.3-15.1 Violated in 6 structures by 0.06 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.7-2.9 3.0=100 HA LEU 73 - H LEU 373 far 6 63 10 - 0.9-10.2 QD ARG 46 - H LEU 373 far 0 98 0 - 9.3-16.4 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 4.68 A increased from 3.75 A): 1 out of 6 assignments used, quality = 1.00: HB3 TRP 72 + H LEU 73 OK 100 100 100 100 4.1-4.7 4.6=100 HB3 TRP 72 - H LEU 373 far 5 100 5 - 1.8-12.5 QB PRO 40 - H LEU 73 far 0 63 0 - 4.9-8.0 QB PRO 40 - H LEU 373 far 0 63 0 - 5.0-13.6 HD3 ARG 78 - H LEU 73 far 0 99 0 - 6.8-15.4 HD3 ARG 78 - H LEU 373 far 0 99 0 - 8.4-16.5 Violated in 0 structures by 0.00 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 5.44 A increased from 4.58 A): 1 out of 14 assignments used, quality = 0.89: QB GLN 71 + H LEU 73 OK 89 100 90 100 4.1-5.8 3.9/315=88, 6.3=64, 5.3/319=58, 275/7.9=32...(9) HG3 MET 83 - H LEU 373 poor 17 95 23 81 3.8-12.0 2956/106=68, 2955/4.8=17, 2955/755=14, 1903/1907=9 QB GLN 71 - H LEU 373 far 7 100 8 - 2.8-10.7 HG3 MET 83 - H LEU 73 far 5 95 5 - 5.2-9.2 HB2 LEU 68 - H LEU 73 far 0 68 0 - 6.1-11.0 HG3 PRO 40 - H LEU 73 far 0 68 0 - 6.7-10.2 QB GLU 67 - H LEU 373 far 0 92 0 - 6.8-13.7 QG GLU 90 - H LEU 373 far 0 100 0 - 7.0-17.1 QB GLU 67 - H LEU 73 far 0 92 0 - 7.5-12.1 HG3 PRO 40 - H LEU 373 far 0 68 0 - 7.7-17.3 HB2 LEU 68 - H LEU 373 far 0 68 0 - 8.6-12.8 QG GLU 90 - H LEU 73 far 0 100 0 - 8.9-16.1 QB GLU 85 - H LEU 373 far 0 93 0 - 9.2-14.7 QB GLU 85 - H LEU 73 far 0 93 0 - 10.0-14.0 Violated in 2 structures by 0.03 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 4 assignments used, quality = 0.91: HB2 LEU 73 + H LEU 73 OK 72 100 73 99 2.4-4.0 4.0=70, 1.8/754=67, ~2650=31, 3.0/1936=28...(17) ?HB3 LEU 73 + H LEU 73 OK 70 92 98 78 2.1-3.2 235/3.0=29, 1907=28, 1920/4.7=16, 998/4.6=16...(10) HB2 LEU 73 - H LEU 373 poor 20 100 20 - 1.3-9.3 ?HB3 LEU 73 - H LEU 373 poor 13 92 25 56 1.5-8.3 243/106=19, 1920/755=7, 242/4.8=7, 243/4.8=7...(12) Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 2 out of 4 assignments used, quality = 0.97: ?HB3 LEU 73 + H LEU 73 OK 97 100 98 99 2.1-3.2 2649/3.0=59, 1906=58, 1900/4.0=50, 1896/5.2=39...(13) ?HB3 LEU 73 + H LEU 373 OK 25 100 28 89 1.5-8.3 1894/106=44, 1895/4.8=22, 1906=20, 1900/3.8=17...(14) QD2 LEU 68 - H LEU 73 far 0 100 0 - 6.2-10.0 QD2 LEU 68 - H LEU 373 far 0 100 0 - 6.4-12.1 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.76: ?HB3 LEU 73 + H LEU 73 OK 76 98 98 80 2.1-3.2 2636/4.6=33, 236/3.0=29, 1931/4.7=21, 1901/4.0=17...(9) HG LEU 73 - H LEU 373 poor 20 100 20 - 1.5-9.0 ?HB3 LEU 73 - H LEU 373 poor 12 98 25 49 1.5-8.3 1931/106=27, 8277/755=7, 236/1854=5, 8277/4.8=5...(10) HG LEU 73 - H LEU 73 far 10 100 10 - 2.2-4.8 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 6 assignments used, quality = 0.46: QD1 LEU 73 + H LEU 73 OK 29 98 30 99 2.6-4.7 3.1/754=54, 4.7=53, 1922/3.0=40, 2.1/1936=37...(21) QD1 LEU 73 + H LEU 373 OK 23 98 25 96 0.7-7.4 2.1/106=71, 1928=19, 1895/3.8=19, 6.9/2703=15...(22) ?HB3 LEU 73 - H LEU 373 poor 11 38 30 - 1.5-8.3 ?HB3 LEU 73 - H LEU 73 poor 11 38 98 29 2.1-3.2 237/3.0=7, 1915/5.2=5, 1777/4.7=5, 1002/4.6=4...(8) HB3 ARG 44 - H LEU 73 far 0 76 0 - 7.4-11.1 HB3 ARG 44 - H LEU 373 far 0 76 0 - 7.8-13.7 Violated in 8 structures by 0.12 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 5.35 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.92: HA PHE 50 + H CYS 49 OK 92 100 93 100 4.3-5.4 3.0/141=97, 3.0/2026=65, 6.3=61, 3.0/2025=59...(8) HA GLN 64 - H CYS 349 lone 4 89 48 9 3.6-18.0 82/2025=4, 79/2026=4 HA PHE 50 - H CYS 349 far 2 100 3 - 5.0-13.0 HA GLN 64 - H CYS 49 far 0 89 0 - 6.5-12.2 Violated in 3 structures by 0.01 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.87 A increased from 4.10 A): 1 out of 4 assignments used, quality = 0.66: HA ARG 46 + H CYS 49 OK 66 83 95 84 3.2-4.9 2003/761=52, 2002/760=50, 6.9/138=34 HA ARG 46 - H CYS 349 far 0 83 0 - 5.7-13.4 HA PHE 92 - H CYS 349 far 0 99 0 - 8.8-13.6 HA PHE 92 - H CYS 49 far 0 99 0 - 9.9-16.6 Violated in 3 structures by 0.09 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 2.3-3.3 3.6=100 HA ARG 48 - H CYS 349 far 2 76 3 - 3.7-11.0 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 45 + H CYS 49 far 0 98 0 - 5.3-7.7 HA LEU 45 + H CYS 349 far 0 98 0 - 7.7-15.4 HA LEU 62 + H CYS 349 far 0 65 0 - 8.4-15.6 Violated in 20 structures by 2.07 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.96: HB2 CYS 49 + H CYS 49 OK 96 100 98 99 2.2-3.2 1.8/761=79, 4.0=75, 773/141=41, 2002/757=21...(8) HB2 CYS 49 - H CYS 349 far 2 100 3 - 3.0-12.4 HD2 ARG 66 - H CYS 349 far 0 97 0 - 5.3-19.2 HB3 PHE 92 - H CYS 349 far 0 65 0 - 9.8-14.1 Violated in 1 structures by 0.01 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.95: HB3 CYS 49 + H CYS 49 OK 95 100 100 96 2.1-3.1 1.8/760=65, 4.0=62, 4.4/141=35, 2003/757=18...(8) HB3 CYS 49 - H CYS 349 far 2 100 3 - 1.4-12.2 HB3 HIS 51 - H CYS 349 far 0 95 0 - 6.8-15.0 HB3 HIS 51 - H CYS 49 far 0 95 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 4.07 A increased from 3.83 A): 1 out of 3 assignments used, quality = 0.71: QB ARG 48 + H CYS 49 OK 71 71 100 100 3.2-4.1 4.0=100 QB ARG 48 - H CYS 349 far 5 71 8 - 3.4-11.8 HB3 GLU 41 - H CYS 349 far 0 96 0 - 9.3-19.5 Violated in 0 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.82 A increased from 4.06 A): 1 out of 10 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 2.9-4.9 4.3=100 QG ARG 48 - H CYS 349 far 12 99 13 - 4.1-11.8 QG ARG 46 - H CYS 49 far 11 76 15 - 3.9-6.7 HG LEU 45 - H CYS 49 far 0 98 0 - 6.7-9.8 QB ALA 95 - H CYS 349 far 0 96 0 - 6.9-8.7 QG ARG 46 - H CYS 349 far 0 76 0 - 7.2-13.4 QB ALA 95 - H CYS 49 far 0 96 0 - 7.2-11.2 QB ALA 43 - H CYS 49 far 0 92 0 - 8.0-10.1 QB ALA 43 - H CYS 349 far 0 92 0 - 9.1-13.5 HG LEU 45 - H CYS 349 far 0 98 0 - 10.0-17.8 Violated in 1 structures by 0.00 A. Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 8 assignments used, quality = 0.00: HB2 PRO 109 + H LEU 93 far 0 71 0 - 6.1-12.9 HB2 LEU 65 + H LEU 93 far 0 85 0 - 6.2-11.5 HB2 LEU 65 + H LEU 393 far 0 85 0 - 6.7-10.6 HB3 GLN 101 + H LEU 93 far 0 92 0 - 6.9-11.5 HB VAL 104 + H LEU 93 far 0 100 0 - 7.0-12.1 HB3 GLN 101 + H LEU 393 far 0 92 0 - 7.4-14.5 HB VAL 104 + H LEU 393 far 0 100 0 - 8.1-13.9 HB2 PRO 109 + H LEU 393 far 0 71 0 - 9.1-12.9 Violated in 20 structures by 3.35 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.97: HB3 LEU 93 + H LEU 93 OK 97 100 98 99 2.8-3.7 3282=84, 3.1/3294=43, 3.1/766=36, 4.6/422=36...(19) HB3 LEU 93 - H LEU 393 far 7 100 8 - 2.0-7.0 HG LEU 62 - H LEU 93 far 0 60 0 - 4.0-10.8 HG LEU 62 - H LEU 393 far 0 60 0 - 5.1-9.8 HB3 LEU 65 - H LEU 93 far 0 92 0 - 6.0-11.2 HB3 LEU 65 - H LEU 393 far 0 92 0 - 6.8-10.5 Violated in 1 structures by 0.01 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 2 out of 12 assignments used, quality = 0.92: QD1 LEU 93 + H LEU 93 OK 86 96 90 100 1.9-4.1 3.1/765=53, 2.1/3294=52, 4.7=46, 3271/4.0=35...(22) QD1 LEU 93 + H LEU 393 OK 42 96 50 87 1.9-5.0 3300=25, 395/3.8=18, 3.1/3281=17, 877/3.0=16...(22) QG1 VAL 88 - H LEU 393 far 0 90 0 - 3.8-8.3 QG1 VAL 88 - H LEU 93 far 0 90 0 - 3.9-7.6 HB3 LEU 96 - H LEU 93 far 0 100 0 - 5.7-9.8 HB3 LEU 96 - H LEU 393 far 0 100 0 - 5.7-12.3 QD1 LEU 118 - H LEU 93 far 0 98 0 - 6.4-12.1 QD2 LEU 118 - H LEU 93 far 0 99 0 - 6.8-10.2 QD2 LEU 118 - H LEU 393 far 0 99 0 - 7.8-10.9 QD1 LEU 118 - H LEU 393 far 0 98 0 - 8.3-12.1 QG2 ILE 100 - H LEU 393 far 0 76 0 - 9.3-15.2 QG2 ILE 100 - H LEU 93 far 0 76 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 4.36 A increased from 3.49 A): 2 out of 4 assignments used, quality = 0.88: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 1.4-4.4 3294=85, 3.1/765=73, 2.1/766=60, 2.1/2718=52...(21) QD1 LEU 65 + H LEU 93 OK 20 71 35 83 3.7-7.5 2394/3.6=32, 3219/6.9=19, 2395/4.6=19, 2401/421=14...(15) QD2 LEU 93 - H LEU 393 far 6 85 8 - 3.8-7.0 QD1 LEU 65 - H LEU 393 far 2 71 3 - 4.2-6.6 Violated in 0 structures by 0.00 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + H LEU 393 poor 17 85 20 - 3.8-9.4 QD1 LEU 96 + H LEU 93 far 4 85 5 - 4.5-6.9 Violated in 12 structures by 0.64 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.6-2.9 3.0=100 HA GLN 64 - H PHE 350 far 6 73 8 - 2.0-16.6 HA PHE 50 - H PHE 350 far 0 100 0 - 5.2-11.1 HA GLN 64 - H PHE 50 far 0 73 0 - 6.5-11.1 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 48 + H PHE 50 OK 89 90 100 98 3.0-4.1 3.6/141=76, 1997=57, 3.4/777=45, 6.0/773=34...(7) HA ARG 48 - H PHE 350 far 9 90 10 - 3.9-11.1 Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 0 out of 4 assignments used, quality = 0.00: HA ARG 46 + H PHE 50 far 4 83 5 - 4.8-7.7 HA ARG 46 + H PHE 350 far 0 83 0 - 6.0-14.6 HA PHE 92 + H PHE 350 far 0 99 0 - 8.4-12.7 HA PHE 92 + H PHE 50 far 0 99 0 - 9.1-16.0 Violated in 19 structures by 1.34 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 6 assignments used, quality = 0.96: HB2 PHE 50 + H PHE 50 OK 96 100 100 96 2.4-2.9 1.8/775=68, 2021=66, 781/4.5=23, ~81=21...(8) HB2 PHE 50 - H PHE 350 far 2 100 3 - 3.0-8.6 HB2 PHE 47 - H PHE 50 far 0 97 0 - 5.0-7.5 HB2 PHE 47 - H PHE 350 far 0 97 0 - 5.4-10.4 QD ARG 46 - H PHE 50 far 0 98 0 - 5.9-10.0 QD ARG 46 - H PHE 350 far 0 98 0 - 8.7-14.8 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 6 assignments used, quality = 1.00: HB2 CYS 49 + H PHE 50 OK 100 100 100 100 2.5-4.3 4.4=96, 1.8/774=77, 760/141=70, 6.0/770=29...(7) HB2 CYS 49 - H PHE 350 far 0 100 0 - 4.5-11.1 HD2 ARG 66 - H PHE 350 far 0 97 0 - 5.5-18.4 HD2 ARG 66 - H PHE 50 far 0 97 0 - 9.2-15.2 HB2 PHE 92 - H PHE 350 far 0 73 0 - 9.4-13.1 HB3 PHE 92 - H PHE 350 far 0 65 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 1 out of 6 assignments used, quality = 0.76: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 2.7-4.3 4.4=98, 1.8/773=78, 4.0/141=65, 6.0/770=30...(7) QD ARG 48 - H PHE 350 far 15 85 18 - 2.7-13.8 QD ARG 48 - H PHE 50 far 4 85 5 - 3.5-7.2 HB3 CYS 49 - H PHE 350 far 2 76 3 - 3.8-11.0 HB3 HIS 51 - H PHE 50 far 0 93 0 - 4.7-6.0 HB3 HIS 51 - H PHE 350 far 0 93 0 - 6.4-12.7 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 5 assignments used, quality = 0.95: HB3 PHE 50 + H PHE 50 OK 95 99 100 96 2.3-2.7 1.8/772=72, 2017=69, ~81=22, 2025/141=19...(7) HB3 PHE 50 - H PHE 350 far 0 99 0 - 4.1-9.8 HD3 ARG 44 - H PHE 350 far 0 95 0 - 7.5-13.8 HD3 ARG 44 - H PHE 50 far 0 95 0 - 8.4-12.0 HB2 CYS 69 - H PHE 350 far 0 83 0 - 9.0-15.5 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 91 + H PHE 350 far 2 100 3 - 4.3-9.7 HG2 GLN 91 + H PHE 50 far 0 100 0 - 5.6-12.3 QB ARG 66 + H PHE 350 far 0 71 0 - 7.6-15.9 Violated in 19 structures by 1.87 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 5.49 A increased from 4.39 A): 1 out of 9 assignments used, quality = 0.95: QG ARG 48 + H PHE 50 OK 95 100 95 100 4.0-5.6 4.3/141=84, 3.4/770=79, 6.5/773=45, 6.5/774=45...(8) QB ALA 95 - H PHE 350 far 7 100 8 - 5.1-7.1 QG ARG 48 - H PHE 350 lone 1 100 38 1 2.3-11.9 QG ARG 66 - H PHE 350 far 0 68 0 - 6.0-14.9 QB ALA 95 - H PHE 50 far 0 100 0 - 6.9-10.0 HG LEU 45 - H PHE 50 far 0 100 0 - 8.6-12.4 QB ALA 43 - H PHE 50 far 0 99 0 - 9.0-11.6 QB ALA 43 - H PHE 350 far 0 99 0 - 9.4-14.3 QG ARG 66 - H PHE 50 far 0 68 0 - 9.6-12.6 Violated in 2 structures by 0.05 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + H PHE 350 far 2 100 3 - 4.5-10.9 QD1 LEU 68 + H PHE 50 far 0 100 0 - 5.6-7.3 Violated in 20 structures by 1.56 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 65 + H PHE 50 far 2 100 3 - 4.2-6.6 QD2 LEU 65 + H PHE 350 far 0 100 0 - 4.8-8.4 HG2 ARG 44 + H PHE 350 far 0 100 0 - 7.0-13.7 HG2 ARG 44 + H PHE 50 far 0 100 0 - 7.7-11.3 Violated in 20 structures by 1.22 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.95: HB2 PHE 50 + H HIS 51 OK 95 100 95 100 3.8-4.4 3.0/796=86, 4.6=86, 2.5/75=69, 772/4.5=55...(8) HB2 PHE 50 - H HIS 351 far 0 100 0 - 5.0-11.0 QD ARG 46 - H HIS 51 far 0 100 0 - 8.3-13.4 HB2 PHE 47 - H HIS 51 far 0 89 0 - 9.2-11.3 HB2 PHE 47 - H HIS 351 far 0 89 0 - 9.4-14.5 Violated in 4 structures by 0.02 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 4.12 A increased from 3.66 A): 1 out of 2 assignments used, quality = 0.99: HB2 HIS 51 + H HIS 51 OK 99 99 100 100 3.6-4.0 4.0=100 HB2 HIS 51 - H HIS 351 far 0 99 0 - 5.8-14.6 Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.86: HB3 HIS 51 + H HIS 51 OK 86 95 100 91 2.5-3.2 4.0=70, 2038/796=34, 4.0/320=34, 6.4/75=15...(6) HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.7-7.3 HB3 HIS 51 - H HIS 351 far 0 95 0 - 5.9-14.1 HB3 CYS 49 - H HIS 351 far 0 100 0 - 7.8-15.2 Violated in 0 structures by 0.00 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 3.8-4.5 4.6=100 HB3 PHE 50 - H HIS 351 far 0 99 0 - 6.7-10.8 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 0 out of 5 assignments used, quality = 0.00: HB2 GLN 64 + H HIS 351 far 2 97 3 - 4.8-16.3 HB2 GLN 64 + H HIS 51 far 0 97 0 - 6.2-8.7 HG3 GLU 67 + H HIS 351 far 0 85 0 - 8.4-16.8 QG GLU 54 + H HIS 51 far 0 98 0 - 9.5-11.3 HG3 GLU 67 + H HIS 51 far 0 85 0 - 9.9-13.9 Violated in 20 structures by 1.76 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.50 A increased from 5.08 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 95 + H HIS 351 far 15 100 15 - 4.5-6.2 QG ARG 48 + H HIS 351 far 12 99 13 - 4.4-14.9 QB ALA 95 + H HIS 51 far 5 100 5 - 4.7-11.2 QG ARG 48 + H HIS 51 far 0 99 0 - 6.0-9.2 QG ARG 66 + H HIS 351 far 0 85 0 - 7.7-17.3 Violated in 5 structures by 0.05 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 HD2 PRO 58 - H TYR 52 far 0 100 0 - 7.0-9.6 HA TYR 52 - H TYR 352 far 0 100 0 - 7.2-13.7 HA GLN 64 - H TYR 352 far 0 73 0 - 8.4-20.5 HA ALA 63 - H TYR 352 far 0 100 0 - 9.0-20.5 HD2 PRO 58 - H TYR 352 far 0 100 0 - 9.4-17.1 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.50 A increased from 5.06 A): 1 out of 10 assignments used, quality = 0.52: HD2 PRO 97 + H TYR 352 OK 52 100 53 99 4.5-6.3 40/4.5=83, 2061/3.3=66, ~3382=56, 6.4/1727=45 HA3 GLY 94 - H TYR 52 poor 11 63 48 38 4.1-17.5 1715/1727=17, ~1114=15, 2061/791=12 HD3 PRO 98 - H TYR 352 far 0 85 0 - 6.2-10.4 HD3 PRO 58 - H TYR 52 far 0 100 0 - 7.2-10.0 HA ARG 48 - H TYR 352 far 0 87 0 - 7.6-15.0 HA ARG 48 - H TYR 52 far 0 87 0 - 7.8-10.5 HA3 GLY 94 - H TYR 352 far 0 63 0 - 8.0-10.4 HA GLU 54 - H TYR 52 far 0 92 0 - 8.1-8.9 HD3 PRO 58 - H TYR 352 far 0 100 0 - 9.1-16.2 HD3 PRO 98 - H TYR 52 far 0 85 0 - 9.2-19.0 Violated in 7 structures by 0.19 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.93: HB2 HIS 51 + H TYR 52 OK 93 96 100 97 2.6-3.5 4.3=73, 3.0/151=70, 5.8/791=28, 6.8/149=17...(8) HB2 HIS 51 - H TYR 352 far 0 96 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.98: QB TYR 52 + H TYR 52 OK 98 100 100 98 2.2-2.3 3.4=89, 2.1/149=38, 1713/1727=26, ~41=23...(7) QB TYR 52 - H TYR 352 far 0 100 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 4.62 A increased from 3.69 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 95 + H TYR 352 OK 92 100 93 100 3.4-5.0 1727=100, 1713/3.3=76, 8175/4.5=59, 1717/2.9=49...(10) QB ALA 95 - H TYR 52 far 0 100 0 - 5.5-9.9 QG ARG 48 - H TYR 352 far 0 99 0 - 5.7-15.4 QG ARG 48 - H TYR 52 far 0 99 0 - 5.8-11.5 Violated in 3 structures by 0.03 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 96 + H TYR 352 far 0 97 0 - 6.1-9.3 HG2 GLN 91 + H TYR 52 far 0 71 0 - 7.3-14.7 HG2 GLN 91 + H TYR 352 far 0 71 0 - 8.0-11.7 Violated in 20 structures by 1.89 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 1 out of 6 assignments used, quality = 0.33: HB3 GLU 60 + H TYR 352 OK 33 90 50 73 3.7-17.5 1.8/2253=72, ~504=4 HB3 PRO 97 - H TYR 352 far 5 93 5 - 5.1-8.1 HB3 GLU 60 - H TYR 52 far 0 90 0 - 5.9-10.1 QB GLU 54 - H TYR 52 far 0 100 0 - 7.9-9.5 HG LEU 93 - H TYR 52 far 0 73 0 - 9.6-19.3 QB GLU 99 - H TYR 352 far 0 71 0 - 9.8-12.1 Violated in 12 structures by 6.66 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 52 far 0 76 0 - 8.1-10.7 HG3 PRO 58 + H TYR 352 far 0 76 0 - 9.9-15.4 Violated in 20 structures by 4.02 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 4 assignments used, quality = 0.92: HA PHE 50 + H HIS 51 OK 92 100 100 92 2.1-2.3 2029=71, 81/75=28, 3.0/781=26, 2038/784=19...(8) HA GLN 64 - H HIS 351 far 0 73 0 - 5.1-18.9 HA PHE 50 - H HIS 351 far 0 100 0 - 5.8-11.2 HA GLN 64 - H HIS 51 far 0 73 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.46 A increased from 5.13 A): 1 out of 2 assignments used, quality = 0.87: QE PHE 50 + H GLU 53 OK 87 100 88 100 3.6-5.8 265/2093=89, 2071/2073=79, 262/4.0=78, 76/7.4=29 QE PHE 50 - H GLU 353 far 0 100 0 - 7.8-10.4 Violated in 3 structures by 0.05 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.8-2.9 3.0=100 HA2 GLY 57 - H GLU 53 far 11 76 15 - 3.1-5.7 HA THR 56 - H GLU 53 far 0 78 0 - 4.0-6.6 HA GLU 60 - H GLU 353 far 0 99 0 - 4.9-17.5 HA GLU 60 - H GLU 53 far 0 99 0 - 5.8-9.8 HA THR 56 - H GLU 353 far 0 78 0 - 5.9-18.2 HA2 GLY 57 - H GLU 353 far 0 76 0 - 8.9-14.1 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 2.1-2.3 2073=100, 41/61=41, 2084/2093=34, 2071/797=18...(6) HD2 PRO 58 - H GLU 53 far 0 96 0 - 4.7-6.9 HA TYR 52 - H GLU 353 far 0 100 0 - 9.0-13.0 HA ALA 63 - H GLU 353 far 0 100 0 - 9.5-20.2 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 3.4-3.7 4.0=100 QB TYR 52 - H GLU 353 far 0 99 0 - 6.0-13.3 HB2 ASP 120 - H GLU 353 far 0 96 0 - 9.2-16.1 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 2.2-3.3 2093=100, 96/3.0=74, 2.5/802=65, 2084/2073=53...(13) HB3 GLN 64 - H GLU 53 far 0 90 0 - 9.5-13.0 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 7 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 2.5-3.9 4.0=100 HB3 PRO 98 - H GLU 53 far 0 90 0 - 7.0-24.6 HB3 GLN 101 - H GLU 53 far 0 78 0 - 8.2-20.7 QB ARG 123 - H GLU 353 far 0 100 0 - 8.4-12.9 HB3 GLN 101 - H GLU 353 far 0 78 0 - 8.7-14.2 HB3 PRO 126 - H GLU 353 far 0 98 0 - 9.1-24.6 HG LEU 93 - H GLU 53 far 0 73 0 - 9.5-19.9 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 4.08 A increased from 3.84 A): 1 out of 5 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 2.6-3.9 4.0=100 HG2 ARG 123 - H GLU 353 far 0 81 0 - 8.0-13.1 QB ARG 48 - H GLU 353 far 0 87 0 - 9.1-18.7 HB ILE 100 - H GLU 353 far 0 93 0 - 9.4-11.0 HB3 GLU 53 - H GLU 353 far 0 97 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.63: HB2 ASP 120 + H ASP 120 OK 63 68 98 95 2.1-3.1 1.8/1494=65, 1496=52, 4.3/597=30, 3957/806=22...(9) QB TYR 52 - H ASP 420 far 0 99 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A): 0 out of 10 assignments used, quality = 0.00: HB VAL 119 + H ASP 120 poor 20 100 20 - 2.1-4.3 HG2 PRO 58 + H ASP 420 far 0 96 0 - 3.5-8.5 QB GLN 107 + H ASP 120 far 0 68 0 - 6.1-9.6 HG3 GLU 114 + H ASP 420 far 0 100 0 - 6.5-14.3 HG3 GLU 114 + H ASP 120 far 0 100 0 - 7.1-10.9 QB GLN 107 + H ASP 420 far 0 68 0 - 7.1-17.8 HG2 PRO 97 + H ASP 120 far 0 97 0 - 7.9-11.4 HB VAL 119 + H ASP 420 far 0 100 0 - 8.3-14.2 HG2 PRO 58 + H ASP 120 far 0 96 0 - 8.5-13.3 QG GLU 54 + H ASP 420 far 0 98 0 - 8.8-13.2 Violated in 17 structures by 0.52 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 119 + H ASP 120 OK 97 100 98 100 1.3-3.1 3981=82, 2.1/807=64, 3979/599=54, 1761/3.0=51...(13) QG2 VAL 119 - H ASP 420 far 0 100 0 - 8.4-11.1 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 = 0.97: QG1 VAL 119 + H ASP 120 OK 97 100 98 100 1.7-3.8 3970=94, 2.1/806=76, 3969/599=70, 3958/3.6=63...(13) QG1 VAL 119 - H ASP 420 far 0 100 0 - 7.3-11.2 Violated in 0 structures by 0.00 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.95: QB GLU 54 + H ALA 55 OK 95 100 100 95 2.5-3.3 4.0=79, 2115/2.9=43, ~2117=23, 5.8/810=21...(7) HB3 PRO 98 - H ALA 55 far 0 71 0 - 5.3-29.0 HB3 PRO 97 - H ALA 55 far 0 81 0 - 5.8-23.9 HB3 GLU 60 - H ALA 55 far 0 98 0 - 6.9-9.4 HB3 PRO 97 - H ALA 355 far 0 81 0 - 8.5-10.3 HB3 GLU 60 - H ALA 355 far 0 98 0 - 9.8-17.3 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 4.56 A increased from 3.65 A): 1 out of 6 assignments used, quality = 0.92: QG GLU 54 + H ALA 55 OK 92 92 100 100 2.7-4.6 4.4=100 HG2 PRO 97 - H ALA 355 far 0 100 0 - 7.0-9.0 HG2 PRO 97 - H ALA 55 far 0 100 0 - 8.1-22.2 QG GLU 54 - H ALA 355 far 0 92 0 - 8.6-18.9 QG GLU 125 - H ALA 355 far 0 71 0 - 8.9-18.7 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.9-11.1 Violated in 2 structures by 0.01 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.69: HB3 GLU 53 + H ALA 55 OK 69 73 100 93 2.4-3.5 ~1709=53, 5.8/808=40, 2094/153=35, 2081/812=30...(7) HG2 ARG 123 - H ALA 355 far 0 99 0 - 7.6-13.1 Violated in 0 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.1-2.4 2.9=100 QB ALA 55 - H ALA 355 far 0 100 0 - 9.0-16.3 QB ALA 102 - H ALA 55 far 0 95 0 - 9.3-24.6 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 5.50 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.70: QG2 THR 56 + H ALA 55 OK 70 83 85 100 3.4-5.6 4.0/153=82, ~8150=67, 6.6=57, 2081/810=51...(13) QG2 THR 56 - H ALA 355 far 0 83 0 - 8.9-14.5 Violated in 4 structures by 0.01 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 4.1-4.5 2186=96, 3.6/153=75, 2117/3.6=61, 5.0/1707=59...(11) HD3 PRO 98 - H THR 56 lone 1 100 33 2 3.5-26.4 QA GLY 128 - H THR 356 far 0 100 0 - 5.6-24.3 HD2 PRO 97 - H THR 56 far 0 87 0 - 5.7-20.8 HD3 PRO 58 - H THR 56 far 0 81 0 - 6.6-7.3 HD2 PRO 97 - H THR 356 far 0 87 0 - 7.0-9.2 HD2 PRO 126 - H THR 356 far 0 93 0 - 9.5-22.5 HD3 PRO 58 - H THR 356 far 0 81 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.43 A increased from 4.17 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 3.5-4.3 2091=74, 2.5/815=71, 2.5/816=61, 2103/4.1=52...(11) QG GLU 53 - H THR 356 far 0 100 0 - 8.8-16.5 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 6 assignments used, quality = 0.94: HB2 GLU 53 + H THR 56 OK 94 95 100 100 1.8-3.7 2096=67, 2.5/814=66, 1.8/816=64, 1709/1707=46...(12) HB3 GLU 60 - H THR 56 far 0 87 0 - 5.4-7.2 HB3 PRO 98 - H THR 56 far 0 100 0 - 5.6-28.2 HB3 PRO 126 - H THR 356 far 0 100 0 - 5.7-24.6 QB ARG 123 - H THR 356 far 0 95 0 - 6.8-12.8 HB3 GLU 60 - H THR 356 far 0 87 0 - 8.6-15.3 Violated in 0 structures by 0.00 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 1.8-3.7 1.8/815=90, 2094=83, 2.5/814=79, 2081/4.0=64...(11) Violated in 0 structures by 0.00 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.5-3.0 1707=99, 2.9/153=49, 2106/3.0=42, 8150/4.1=36...(10) QB ALA 102 - H THR 56 far 0 99 0 - 9.6-23.8 QB ALA 55 - H THR 356 far 0 99 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 4.00 A increased from 3.77 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 1.9-3.9 4.0=100 QG2 THR 56 - H THR 356 far 0 99 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.61 A increased from 3.04 A): 2 out of 4 assignments used, quality = 0.89: HB THR 56 + H GLY 57 OK 70 97 75 95 1.8-4.4 2.1/827=60, 4.4=56, 2103/823=33, 2119/4.6=32...(9) HA THR 56 + H GLY 57 OK 65 65 100 100 2.5-3.6 3.6=100 HA ALA 55 - H GLY 57 far 0 100 0 - 4.1-5.5 HA THR 56 - H GLY 357 far 0 65 0 - 7.9-16.5 Violated in 0 structures by 0.00 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 7 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.3-3.0 2.9=100 HA GLU 53 - H GLY 57 far 0 93 0 - 4.0-6.7 HA GLU 60 - H GLY 57 far 0 100 0 - 5.6-8.7 HA GLU 60 - H GLY 357 far 0 100 0 - 6.4-16.1 HA2 GLY 57 - H GLY 357 far 0 97 0 - 9.1-12.1 HA ALA 117 - H GLY 357 far 0 78 0 - 9.6-14.4 HA GLU 53 - H GLY 357 far 0 93 0 - 9.8-17.8 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 4.88 A increased from 3.90 A): 2 out of 9 assignments used, quality = 0.96: HA GLU 54 + H GLY 57 OK 85 100 85 100 3.4-5.4 2185=96, 2183/400=54, 2186/4.6=49, 5.0/8151=37...(12) HD3 PRO 58 + H GLY 57 OK 75 93 80 100 4.0-5.1 4.8=100 HD3 PRO 98 - H GLY 57 far 17 99 18 - 2.6-24.6 HD2 PRO 97 - H GLY 57 far 12 97 13 - 3.8-18.9 HD2 PRO 97 - H GLY 357 far 0 97 0 - 5.2-7.6 HD3 PRO 58 - H GLY 357 far 0 93 0 - 7.0-12.6 QA GLY 128 - H GLY 357 far 0 98 0 - 7.0-23.4 HD2 PRO 126 - H GLY 357 far 0 99 0 - 9.7-21.3 HA GLU 54 - H GLY 357 far 0 100 0 - 9.7-17.2 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 5.38 A increased from 4.31 A): 3 out of 9 assignments used, quality = 0.93: HB3 GLU 60 + H GLY 57 OK 74 100 83 89 4.3-5.8 2233/827=80, 2109/3.6=36, 2102/4.4=15 HB2 GLU 53 + H GLY 57 OK 60 68 88 100 2.4-6.5 2.5/823=93, 815/4.6=58, 2102/4.4=50, 4.0/159=42...(11) QB GLU 54 + H GLY 57 OK 35 87 40 100 4.8-6.3 2.5/2185=81, 5.7/823=55, 2193/400=46, 5.2/8151=44...(11) HB3 PRO 98 - H GLY 57 far 10 97 10 - 4.7-26.3 QB ARG 123 - H GLY 357 far 0 68 0 - 6.1-11.8 HB3 PRO 126 - H GLY 357 far 0 87 0 - 6.1-23.1 HB3 GLU 60 - H GLY 357 far 0 100 0 - 6.8-14.3 HG LEU 93 - H GLY 57 far 0 100 0 - 8.9-20.9 QB GLU 54 - H GLY 357 far 0 87 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.37: QG GLU 53 + H GLY 57 OK 37 98 40 95 3.4-6.9 2078/827=45, 2103/4.4=43, 814/4.6=34, 2093/159=27...(11) HB2 GLU 60 - H GLY 57 far 13 87 15 - 3.3-7.4 HB2 GLU 60 - H GLY 357 far 0 87 0 - 5.3-14.8 QG GLU 53 - H GLY 357 far 0 98 0 - 9.5-15.2 Violated in 11 structures by 0.59 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLN 101 + H GLY 57 far 12 95 13 - 3.7-21.9 HG3 GLU 60 + H GLY 57 far 2 99 3 - 4.4-7.0 QG GLU 99 + H GLY 57 far 0 76 0 - 5.5-19.8 HG3 GLU 60 + H GLY 357 far 0 99 0 - 6.6-16.6 QG GLU 99 + H GLY 357 far 0 76 0 - 7.6-10.1 HG2 GLN 101 + H GLY 357 far 0 95 0 - 9.9-14.0 Violated in 15 structures by 0.64 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 0 out of 10 assignments used, quality = 0.00: HG2 PRO 97 + H GLY 57 far 0 100 0 - 4.9-20.2 QG GLU 54 + H GLY 57 far 0 78 0 - 5.3-7.2 HG2 PRO 58 + H GLY 57 far 0 71 0 - 6.0-7.0 HG2 PRO 97 + H GLY 357 far 0 100 0 - 6.1-8.8 HB2 PRO 126 + H GLY 357 far 0 68 0 - 6.9-24.2 HB VAL 119 + H GLY 357 far 0 90 0 - 8.4-10.8 QG GLU 54 + H GLY 357 far 0 78 0 - 8.6-17.5 HG2 PRO 58 + H GLY 357 far 0 71 0 - 8.7-13.7 HB VAL 119 + H GLY 57 far 0 90 0 - 9.2-18.1 QG GLU 125 + H GLY 357 far 0 87 0 - 9.6-18.8 Violated in 18 structures by 0.32 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 + H GLY 57 far 0 99 0 - 4.2-5.3 QB ALA 102 + H GLY 57 far 0 99 0 - 8.6-22.2 QB ALA 55 + H GLY 357 far 0 99 0 - 9.1-14.9 Violated in 20 structures by 0.85 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 1.8-3.9 4.1=90, 704/3.6=61, 2.1/2118=41, 1773/4.6=38...(14) QG2 THR 56 - H GLY 357 far 0 99 0 - 7.2-11.8 HB3 LEU 62 - H GLY 57 far 0 71 0 - 9.6-13.7 Violated in 1 structures by 0.00 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 4.20 A increased from 3.53 A): 2 out of 6 assignments used, quality = 0.88: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 3.0-4.1 3.5=100 HG2 GLN 59 + HE22 GLN 359 OK 22 85 50 52 1.6-9.6 829/1.7=18, ~2218=10, 2221=9, 1.8/2217=8...(8) HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 4.6-12.3 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 5.7-11.2 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 8.2-12.2 QB GLU 90 - HE22 GLN 59 far 0 96 0 - 9.2-16.9 Violated in 0 structures by 0.00 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.60 A increased from 3.39 A): 1 out of 6 assignments used, quality = 0.70: HG2 GLN 59 + HE21 GLN 59 OK 70 85 83 100 2.1-4.0 3.5=100 HG2 GLN 59 - HE21 GLN 359 poor 17 85 45 44 1.6-9.0 828/1.7=12, 2222=10, 1.8/2218=10, 2.5/848=5...(8) HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 3.9-12.2 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 5.2-11.2 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 8.6-11.7 QB GLU 90 - HE21 GLN 59 far 0 96 0 - 9.0-17.0 Violated in 4 structures by 0.08 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 1 out of 10 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.3-2.7 3.0=100 HA2 GLY 57 - H GLU 60 far 0 76 0 - 4.3-6.3 HA GLU 60 - H GLU 360 far 0 99 0 - 4.3-8.6 HA THR 56 - H GLU 60 far 0 78 0 - 4.8-7.8 HA2 GLY 57 - H GLU 360 far 0 76 0 - 6.1-12.0 HA ALA 117 - H GLU 360 far 0 97 0 - 7.1-12.6 HA GLU 53 - H GLU 60 far 0 100 0 - 7.7-12.3 HA GLU 53 - H GLU 360 far 0 100 0 - 8.3-18.4 HA THR 56 - H GLU 360 far 0 78 0 - 9.2-13.1 HA ALA 117 - H GLU 60 far 0 97 0 - 9.4-15.7 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 0 out of 9 assignments used, quality = 0.00: HA2 GLY 57 + H GLN 59 far 0 89 0 - 4.3-5.8 HA GLU 60 + H GLN 359 far 0 100 0 - 4.5-11.8 HA GLU 60 + H GLN 59 far 0 100 0 - 5.2-6.2 HA ALA 117 + H GLN 359 far 0 90 0 - 5.8-9.3 HA THR 56 + H GLN 59 far 0 63 0 - 7.2-9.1 HA2 GLY 57 + H GLN 359 far 0 89 0 - 8.2-10.2 HA ALA 117 + H GLN 59 far 0 90 0 - 9.3-12.3 HA GLU 53 + H GLN 59 far 0 99 0 - 9.3-11.4 HA THR 56 + H GLN 359 far 0 63 0 - 9.6-13.8 Violated in 19 structures by 0.44 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.49 A increased from 3.78 A): 1 out of 8 assignments used, quality = 0.97: HD2 PRO 58 + H GLN 59 OK 97 100 98 100 3.1-4.5 2.3/836=92, 1.8/834=82, 2.3/2166=75, 2181=72...(8) HD2 PRO 58 - H GLN 359 far 0 100 0 - 6.1-10.0 HA TYR 52 - H GLN 59 far 0 100 0 - 6.1-8.5 HA TYR 52 - H GLN 359 far 0 100 0 - 8.2-13.3 HA ALA 63 - H GLN 359 far 0 100 0 - 8.3-13.9 HA ALA 63 - H GLN 59 far 0 100 0 - 8.6-11.1 HA GLU 114 - H GLN 59 far 0 98 0 - 8.8-12.9 HA GLU 114 - H GLN 359 far 0 98 0 - 8.9-10.4 Violated in 1 structures by 0.03 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 12 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.3-2.7 2.9=100 HA GLN 59 - H GLN 359 far 0 100 0 - 4.4-7.3 HA ALA 115 - H GLN 59 far 0 76 0 - 5.8-13.8 QA GLY 127 - H GLN 359 far 0 99 0 - 6.3-22.9 HA PRO 112 - H GLN 59 far 0 83 0 - 6.4-13.0 HA GLN 91 - H GLN 59 far 0 97 0 - 6.9-17.4 HA ALA 115 - H GLN 359 far 0 76 0 - 7.4-9.2 HA PRO 112 - H GLN 359 far 0 83 0 - 7.6-10.6 HA LEU 89 - H GLN 59 far 0 73 0 - 8.1-14.9 HA GLN 105 - H GLN 59 far 0 93 0 - 8.5-18.2 QA GLY 121 - H GLN 359 far 0 89 0 - 8.6-12.8 HA LEU 89 - H GLN 359 far 0 73 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.32 A increased from 4.06 A): 1 out of 14 assignments used, quality = 0.95: HD3 PRO 58 + H GLN 59 OK 95 100 95 100 3.0-4.5 2.3/836=88, 1.8/832=73, 2.3/2166=71, 2164=59...(12) HA3 GLY 94 - H GLN 359 far 2 63 3 - 3.9-12.0 HA GLU 113 - H GLN 359 far 0 87 0 - 5.4-9.1 HA3 GLY 94 - H GLN 59 far 0 63 0 - 5.4-16.5 HD2 PRO 97 - H GLN 59 far 0 100 0 - 5.9-15.6 HD2 PRO 97 - H GLN 359 far 0 100 0 - 6.0-9.9 HA GLU 113 - H GLN 59 far 0 87 0 - 6.2-10.3 HD3 PRO 58 - H GLN 359 far 0 100 0 - 6.7-8.6 HA VAL 104 - H GLN 59 far 0 85 0 - 8.2-17.2 HD3 PRO 98 - H GLN 59 far 0 85 0 - 8.4-20.7 HA VAL 104 - H GLN 359 far 0 85 0 - 8.8-12.4 HD3 PRO 112 - H GLN 59 far 0 97 0 - 8.8-15.2 QA GLY 128 - H GLN 359 far 0 78 0 - 8.9-23.1 HA GLU 54 - H GLN 59 far 0 92 0 - 9.1-11.0 Violated in 2 structures by 0.04 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 4.07 A increased from 3.43 A): 1 out of 6 assignments used, quality = 0.85: HG2 GLN 59 + H GLN 59 OK 85 87 98 100 2.4-4.1 2.5/837=81, 4.9=57, 1.8/2219=55, ~2203=46...(13) HG2 GLN 59 - H GLN 359 poor 18 87 48 43 2.2-9.4 2.5/2211=9, 829/165=8, 2223=8, 2267/8218=6...(9) HG2 GLU 113 - H GLN 59 far 0 85 0 - 5.3-12.6 HG2 GLU 113 - H GLN 359 far 0 85 0 - 6.0-11.5 HG3 GLN 64 - H GLN 59 far 0 100 0 - 7.4-9.9 QB GLU 90 - H GLN 59 far 0 95 0 - 9.2-16.7 Violated in 3 structures by 0.03 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.54: HG2 PRO 58 + H GLN 59 OK 54 60 98 93 1.7-3.4 1.8/2166=47, 2.3/834=43, 2.3/832=40, 5.0=31...(8) HG3 GLU 113 - H GLN 359 far 0 99 0 - 5.2-12.1 HG2 PRO 58 - H GLN 359 far 0 60 0 - 5.4-8.3 HG3 GLU 113 - H GLN 59 far 0 99 0 - 6.1-13.2 Violated in 1 structures by 0.04 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 17 assignments used, quality = 0.90: QB GLN 59 + H GLN 59 OK 90 95 98 98 2.3-3.0 3.2=76, 8137/8135=36, 2.5/835=28, 2.5/2219=26...(16) QB GLN 59 - H GLN 359 lone 7 95 40 17 2.1-8.3 2211=7, 2.5/835=6, 2.5/2219=3, 5.4/2172=2 HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.9-6.6 HB2 GLU 60 - H GLN 359 far 0 100 0 - 5.1-11.2 HB2 PRO 112 - H GLN 359 far 0 71 0 - 6.8-12.0 HB2 LEU 118 - H GLN 59 far 0 100 0 - 7.0-15.8 HG3 PRO 97 - H GLN 59 far 0 76 0 - 7.0-17.0 HG3 PRO 97 - H GLN 359 far 0 76 0 - 7.1-11.3 HB2 LEU 118 - H GLN 359 far 0 100 0 - 7.2-11.2 HB2 PRO 112 - H GLN 59 far 0 71 0 - 7.4-12.6 QB GLU 114 - H GLN 59 far 0 98 0 - 7.6-13.1 QB GLN 105 - H GLN 59 far 0 63 0 - 7.8-17.7 QB GLU 114 - H GLN 359 far 0 98 0 - 8.9-10.9 HG2 PRO 109 - H GLN 59 far 0 89 0 - 8.9-17.3 QG GLU 90 - H GLN 59 far 0 89 0 - 9.5-17.8 HB3 GLN 64 - H GLN 59 far 0 87 0 - 9.5-12.6 HG2 PRO 109 - H GLN 359 far 0 89 0 - 9.8-13.6 Violated in 1 structures by 0.01 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 0 out of 7 assignments used, quality = 0.00: HB2 LEU 62 + H GLN 59 far 10 100 10 - 4.3-7.0 HB2 LEU 62 + H GLN 359 far 7 100 8 - 4.6-10.8 HG3 ARG 123 + H GLN 359 far 0 100 0 - 6.1-13.0 HG3 PRO 109 + H GLN 59 far 0 100 0 - 7.9-16.5 HG LEU 89 + H GLN 59 far 0 78 0 - 8.4-14.9 HG3 PRO 109 + H GLN 359 far 0 100 0 - 9.5-12.5 HG LEU 89 + H GLN 359 far 0 78 0 - 9.9-15.5 Violated in 17 structures by 0.96 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.33: QB ALA 115 + H GLN 59 OK 33 99 40 82 3.3-10.5 1678/8218=59, 145/164=17, 1207/482=15, 1691=14...(9) HG LEU 62 - H GLN 59 far 10 99 10 - 4.2-9.3 QB ALA 115 - H GLN 359 far 2 99 3 - 4.9-6.9 HG LEU 62 - H GLN 359 far 0 99 0 - 5.4-10.4 Violated in 14 structures by 3.10 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + H GLN 359 OK 99 99 100 100 2.1-4.1 8135=99, 8137/3.2=76, 2132/3.9=50, 2138/3.9=43...(16) QB ALA 116 - H GLN 59 far 0 99 0 - 4.6-6.8 Violated in 0 structures by 0.00 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.50 A increased from 5.05 A): 1 out of 4 assignments used, quality = 0.82: QG2 VAL 119 + H GLN 359 OK 82 99 83 100 3.5-6.1 2140/3.9=77, 2131/3.9=72, 1760/5.6=58, 2156/5.6=55...(11) QG2 VAL 119 - H GLN 59 far 2 99 3 - 5.4-10.5 HG LEU 65 - H GLN 59 far 0 100 0 - 8.1-11.8 HG LEU 65 - H GLN 359 far 0 100 0 - 9.3-12.8 Violated in 6 structures by 0.08 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.50 A increased from 5.25 A): 2 out of 2 assignments used, quality = 0.52: QD1 LEU 62 + H GLN 59 OK 37 98 38 100 3.6-7.5 1619/8135=72, ~2291=61, 2196/2.9=60, ~1873=53...(23) QD1 LEU 62 + H GLN 359 OK 24 98 25 100 3.9-8.3 2.1/8218=97, ~8214=73, 1596/1672=49, 2196/3.0=26...(17) Violated in 9 structures by 0.17 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 5.50 A increased from 4.41 A): 1 out of 12 assignments used, quality = 0.64: HD3 PRO 58 + HE21 GLN 59 OK 64 65 98 100 1.6-5.6 1.8/846=90, 866/1.7=82, ~8254=74, 3.7/845=70...(17) HA GLU 113 - HE21 GLN 359 far 15 97 15 - 5.1-8.4 HA GLU 113 - HE21 GLN 59 far 5 97 5 - 5.2-10.2 HA3 GLY 94 - HE21 GLN 359 far 0 100 0 - 5.8-12.3 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 5.9-16.8 HA3 GLY 94 - HE21 GLN 59 far 0 100 0 - 6.1-16.2 HD3 PRO 58 - HE21 GLN 359 far 0 65 0 - 6.1-8.3 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 6.2-9.9 HA VAL 104 - HE21 GLN 359 far 0 98 0 - 6.7-12.3 HA LEU 62 - HE21 GLN 359 far 0 99 0 - 7.3-10.1 HD3 PRO 112 - HE21 GLN 59 far 0 87 0 - 8.9-14.0 HD3 PRO 112 - HE21 GLN 359 far 0 87 0 - 9.6-13.7 Violated in 4 structures by 0.01 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 2 out of 13 assignments used, quality = 0.97: HA GLN 59 + HE21 GLN 59 OK 90 97 93 100 1.7-4.4 2203/3.5=64, 867/1.7=61, 2.9/165=52, 5.5=48...(12) HA ALA 116 + HE21 GLN 359 OK 68 81 85 100 1.6-4.7 2.1/850=86, ~856=59, 3892/1.7=45, ~1622=32...(14) HA GLN 59 - HE21 GLN 359 poor 19 97 20 - 3.9-7.6 HA ALA 115 - HE21 GLN 59 far 2 98 3 - 4.3-12.4 HA ALA 116 - HE21 GLN 59 far 2 81 3 - 4.3-8.3 HA ALA 115 - HE21 GLN 359 far 0 98 0 - 5.6-9.2 HA GLN 105 - HE21 GLN 59 far 0 63 0 - 6.5-17.9 QA GLY 127 - HE21 GLN 359 far 0 78 0 - 7.2-22.3 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 7.4-15.0 HA GLN 91 - HE21 GLN 59 far 0 73 0 - 7.6-17.2 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 8.6-13.0 HA GLN 105 - HE21 GLN 359 far 0 63 0 - 9.4-13.8 QA GLY 106 - HE21 GLN 59 far 0 99 0 - 9.6-19.3 Violated in 0 structures by 0.00 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 1 out of 9 assignments used, quality = 0.22: HA2 GLY 57 + HE21 GLN 59 OK 22 97 25 92 3.2-7.3 2147/846=59, 3.7/843=53, 6.6/165=29, 6.0/848=25...(6) HA ALA 117 - HE21 GLN 359 far 2 78 3 - 4.9-9.0 HA GLU 60 - HE21 GLN 359 far 0 100 0 - 5.6-12.0 HA GLU 60 - HE21 GLN 59 far 0 100 0 - 6.0-7.8 HA LEU 118 - HE21 GLN 359 far 0 65 0 - 7.3-11.5 HA2 GLY 57 - HE21 GLN 359 far 0 97 0 - 7.7-9.8 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 7.7-14.3 HA ALA 117 - HE21 GLN 59 far 0 78 0 - 8.1-10.9 HA GLU 53 - HE21 GLN 59 far 0 93 0 - 9.4-12.6 Violated in 19 structures by 1.11 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 1 out of 8 assignments used, quality = 0.92: HD2 PRO 58 + HE21 GLN 59 OK 92 100 93 100 1.5-5.2 1.8/843=71, ~866=68, ~8254=65, 2147/845=61...(18) HD2 PRO 58 - HE21 GLN 359 far 0 100 0 - 6.8-9.4 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 7.2-10.4 HA GLU 114 - HE21 GLN 59 far 0 98 0 - 7.6-11.6 HA GLU 114 - HE21 GLN 359 far 0 98 0 - 8.0-10.0 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 8.4-12.1 HA TYR 52 - HE21 GLN 359 far 0 100 0 - 8.7-13.4 HA ALA 63 - HE21 GLN 359 far 0 100 0 - 8.8-13.7 Violated in 2 structures by 0.01 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + HE21 GLN 59 far 0 83 0 - 6.5-8.7 QB TYR 52 + HE21 GLN 359 far 0 83 0 - 6.8-12.6 Violated in 20 structures by 2.07 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 2 out of 17 assignments used, quality = 0.91: HB3 PRO 58 + HE21 GLN 59 OK 81 99 83 100 2.0-4.3 8254/1.7=79, 8257/1658=42, 3.0/846=39, ~8260=35...(14) QB GLN 59 + HE21 GLN 59 OK 53 63 85 100 1.8-4.3 3.9=97, 1620/1658=50, 3.2/165=40, ~867=36...(10) HB3 PRO 58 - HE21 GLN 359 far 15 99 15 - 3.8-9.5 QB GLN 59 - HE21 GLN 359 poor 14 63 48 47 2.0-8.0 2.5/829=14, 2.5/2218=10, ~828=8, 854/1.7=7...(10) HG3 GLN 101 - HE21 GLN 59 far 3 60 5 - 3.2-15.5 HG3 PRO 97 - HE21 GLN 359 far 0 87 0 - 5.6-11.7 HB2 GLN 101 - HE21 GLN 59 far 0 71 0 - 5.7-17.3 HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 6.5-11.7 QB GLN 105 - HE21 GLN 59 far 0 95 0 - 6.6-17.0 HG3 PRO 97 - HE21 GLN 59 far 0 87 0 - 6.6-16.6 HG3 GLN 101 - HE21 GLN 359 far 0 60 0 - 7.3-11.0 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 7.4-12.8 HG2 PRO 109 - HE21 GLN 59 far 0 73 0 - 8.0-16.8 HG2 PRO 109 - HE21 GLN 359 far 0 73 0 - 8.5-13.7 HB2 GLN 101 - HE21 GLN 359 far 0 71 0 - 8.6-12.4 HB2 GLU 125 - HE21 GLN 359 far 0 76 0 - 8.6-20.8 QB GLN 105 - HE21 GLN 359 far 0 95 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.43: HB2 LEU 96 + HE21 GLN 59 OK 43 98 48 93 1.7-14.0 1.8/851=65, 3363/1.7=22, ~3353=20, 863/6.6=17...(14) HB2 LEU 96 - HE21 GLN 359 far 0 98 0 - 5.2-9.2 QB ALA 117 - HE21 GLN 359 far 0 95 0 - 5.5-8.3 QB ALA 63 - HE21 GLN 59 far 0 93 0 - 6.1-9.4 QB ALA 63 - HE21 GLN 359 far 0 93 0 - 6.7-11.7 QB ALA 117 - HE21 GLN 59 far 0 95 0 - 7.1-9.6 Violated in 13 structures by 5.31 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.88: QB ALA 116 + HE21 GLN 359 OK 88 99 90 100 1.5-3.4 856/1.7=71, 1658=68, 8137/3.9=50, 1622/3.5=41...(14) QB ALA 116 - HE21 GLN 59 far 7 99 8 - 3.5-6.1 QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 4.9-8.0 QG2 THR 56 - HE21 GLN 359 far 0 63 0 - 8.5-10.5 HG3 GLN 91 - HE21 GLN 59 far 0 73 0 - 9.0-16.6 Violated in 4 structures by 0.08 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 1 out of 10 assignments used, quality = 0.41: HB3 LEU 96 + HE21 GLN 59 OK 41 87 48 98 1.5-13.4 1.8/849=91, ~3353=25, 3362/1.7=21, ~3363=19...(12) HB3 LEU 96 - HE21 GLN 359 poor 20 87 23 - 3.9-8.2 QD1 ILE 100 - HE21 GLN 359 poor 18 78 23 - 3.0-7.1 QG2 ILE 100 - HE21 GLN 359 far 5 100 5 - 4.9-9.5 QD2 LEU 118 - HE21 GLN 59 far 2 95 3 - 4.9-11.4 QD1 ILE 100 - HE21 GLN 59 far 2 78 3 - 4.2-11.3 QG2 ILE 100 - HE21 GLN 59 far 0 100 0 - 5.4-13.3 QD2 LEU 118 - HE21 GLN 359 far 0 95 0 - 6.2-9.8 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 6.7-10.9 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 7.0-10.0 Violated in 13 structures by 4.38 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.24: QD1 LEU 62 + HE21 GLN 59 OK 24 90 28 96 4.0-7.6 1619/1658=57, 2208/3.5=52, 2207/3.5=46, 2196/5.5=31...(8) QD1 LEU 62 - HE21 GLN 359 far 14 90 15 - 3.2-8.1 Violated in 16 structures by 0.63 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + HE21 GLN 59 poor 20 99 20 - 3.4-6.7 QD2 LEU 62 + HE21 GLN 359 far 7 99 8 - 4.2-8.4 Violated in 11 structures by 0.31 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 3 out of 18 assignments used, quality = 0.99: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 1.9-4.2 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 81 81 100 100 2.0-4.1 8254=87, 1.8/8260=60, 3.0/866=58, 848/1.7=42...(15) QB GLN 59 + HE22 GLN 359 OK 27 93 50 57 2.5-8.9 2.5/828=15, ~829=11, ~2222=9, ~2218=9...(13) HB3 PRO 58 - HE22 GLN 359 far 0 81 0 - 4.9-9.2 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 5.1-9.8 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 5.4-14.7 HB2 GLU 60 - HE22 GLN 359 far 0 57 0 - 5.8-12.6 QB GLN 105 - HE22 GLN 59 far 0 100 0 - 5.8-16.9 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 6.2-11.9 HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 6.5-8.1 HG3 PRO 97 - HE22 GLN 359 far 0 100 0 - 6.5-11.3 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 7.0-16.3 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 7.3-16.5 HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 7.3-12.5 QB GLU 114 - HE22 GLN 359 far 0 87 0 - 7.6-9.7 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 7.7-12.5 HG2 PRO 109 - HE22 GLN 359 far 0 97 0 - 8.0-13.2 QB GLN 105 - HE22 GLN 359 far 0 100 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 117 + HE22 GLN 359 far 0 63 0 - 5.4-7.3 QB ALA 117 + HE22 GLN 59 far 0 63 0 - 5.8-9.6 HB3 LEU 118 + HE22 GLN 59 far 0 63 0 - 6.2-15.3 HB3 LEU 118 + HE22 GLN 359 far 0 63 0 - 6.3-10.7 Violated in 20 structures by 1.18 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.91: QB ALA 116 + HE22 GLN 359 OK 91 99 93 100 1.6-4.1 850/1.7=77, 8137/3.9=52, 1656=44, 1622/3.5=44...(17) QB ALA 116 - HE22 GLN 59 far 5 99 5 - 3.1-6.5 QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 5.6-8.5 QG2 THR 56 - HE22 GLN 359 far 0 63 0 - 8.2-11.1 Violated in 1 structures by 0.01 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + HE22 GLN 59 far 12 100 13 - 2.9-8.0 QD1 LEU 62 + HE22 GLN 359 far 12 100 13 - 4.6-8.7 Violated in 13 structures by 0.91 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.2-3.6 3.6=100 HA PHE 92 - H GLU 60 far 0 68 0 - 4.5-16.2 HA GLN 59 - H GLU 360 far 0 97 0 - 4.5-8.1 QA GLY 127 - H GLU 360 far 0 100 0 - 4.9-25.8 HA PHE 92 - H GLU 360 far 0 68 0 - 7.7-12.3 HA PRO 112 - H GLU 60 far 0 95 0 - 8.3-15.3 HA PRO 112 - H GLU 360 far 0 95 0 - 9.1-12.9 HA GLN 91 - H GLU 60 far 0 100 0 - 9.1-19.1 QA GLY 121 - H GLU 360 far 0 97 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 5.50 A increased from 4.98 A): 3 out of 12 assignments used, quality = 0.81: HD3 PRO 58 + H GLU 60 OK 46 99 50 94 4.4-5.9 834/4.7=66, 7.1/2212=43, 7.4/865=32, 8.5=27...(6) HD3 PRO 58 + H GLU 360 OK 46 99 48 97 4.3-11.4 3.0/860=97, ~135=8, ~135=5 HD2 PRO 97 + H GLU 60 OK 34 100 45 76 3.5-18.3 4.8/863=65, 4.8/3359=18, 1764/865=14 QA GLY 128 - H GLU 360 far 0 92 0 - 7.1-25.9 HD2 PRO 97 - H GLU 360 far 0 100 0 - 7.2-11.9 HA GLU 113 - H GLU 360 far 0 71 0 - 7.4-10.4 HA GLU 113 - H GLU 60 far 0 71 0 - 8.0-12.2 HA GLU 54 - H GLU 60 far 0 99 0 - 8.3-12.2 HD3 PRO 98 - H GLU 60 far 0 96 0 - 8.4-23.4 HD2 PRO 126 - H GLU 360 far 0 100 0 - 8.7-24.2 HA GLU 54 - H GLU 360 far 0 99 0 - 9.2-18.0 HA VAL 104 - H GLU 60 far 0 68 0 - 9.8-20.6 Violated in 0 structures by 0.00 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 0 out of 9 assignments used, quality = 0.00: HB2 PRO 58 - H GLU 360 lone 9 97 50 20 1.0-11.4 3.0/859=9, 135/3.0=5, 2172/4.6=4, 3324/3359=2 HG3 GLU 60 - H GLU 60 far 2 63 3 - 3.2-4.9 HG2 GLU 60 - H GLU 60 far 0 73 0 - 3.9-4.8 HB2 PRO 58 - H GLU 60 far 0 97 0 - 5.1-6.2 HG2 GLU 60 - H GLU 360 far 0 73 0 - 6.8-9.6 HG2 GLN 101 - H GLU 60 far 0 99 0 - 7.0-19.5 HG3 GLU 60 - H GLU 360 far 0 63 0 - 7.2-10.3 QG GLN 105 - H GLU 60 far 0 87 0 - 9.3-18.7 HG2 GLU 114 - H GLU 60 far 0 99 0 - 9.9-18.0 Violated in 8 structures by 0.19 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 12 assignments used, quality = 0.99: HB2 GLU 60 + H GLU 60 OK 94 98 98 98 2.1-3.0 2250=67, 1.8/862=56, 4.1/172=29, 134/3.0=24...(14) QB GLN 59 + H GLU 60 OK 84 99 95 89 1.5-3.1 2212=58, 837/4.7=21, 891/172=18, 2.5/2224=16...(11) QB GLN 59 - H GLU 360 far 0 99 0 - 4.3-6.6 HB2 GLU 60 - H GLU 360 far 0 98 0 - 4.8-8.2 HG3 PRO 97 - H GLU 60 far 0 89 0 - 5.8-20.1 HB3 GLN 64 - H GLU 60 far 0 73 0 - 7.0-10.8 HG3 PRO 97 - H GLU 360 far 0 89 0 - 8.7-14.0 HB2 LEU 118 - H GLU 60 far 0 100 0 - 8.7-19.0 HB2 PRO 112 - H GLU 60 far 0 85 0 - 8.8-14.6 HB2 PRO 112 - H GLU 360 far 0 85 0 - 9.1-13.0 HB3 GLN 64 - H GLU 360 far 0 73 0 - 9.6-13.3 QB GLU 114 - H GLU 60 far 0 100 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.31 A increased from 3.12 A): 1 out of 13 assignments used, quality = 0.94: HB3 GLU 60 + H GLU 60 OK 94 97 98 100 2.3-3.4 2251=85, 1.8/2250=65, 4.1/172=38, 3.0/2245=30...(16) HB2 GLU 53 - H GLU 60 far 0 83 0 - 5.3-12.6 HB3 GLU 60 - H GLU 360 far 0 97 0 - 5.6-8.9 HG LEU 93 - H GLU 60 far 0 100 0 - 6.4-17.0 QB ARG 123 - H GLU 360 far 0 83 0 - 6.5-15.2 HB VAL 104 - H GLU 60 far 0 63 0 - 7.7-18.5 HB2 GLU 113 - H GLU 360 far 0 76 0 - 7.8-13.0 HB2 GLU 53 - H GLU 360 far 0 83 0 - 8.6-18.4 HB2 GLU 113 - H GLU 60 far 0 76 0 - 8.7-14.3 QB GLU 54 - H GLU 60 far 0 73 0 - 9.4-12.6 QB ARG 123 - H GLU 60 far 0 83 0 - 9.4-19.1 HB3 PRO 126 - H GLU 360 far 0 96 0 - 9.6-26.0 HB VAL 104 - H GLU 360 far 0 63 0 - 9.8-14.3 Violated in 2 structures by 0.00 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 0 out of 6 assignments used, quality = 0.00: HB2 LEU 96 - H GLU 60 poor 16 96 33 50 3.5-17.5 849/6.6=17, 3.1/3359=16, 3365/4.7=11, 4.8/859=9...(6) QB ALA 63 - H GLU 60 far 0 99 0 - 4.5-6.5 QB ALA 63 - H GLU 360 far 0 99 0 - 5.1-10.0 HG12 ILE 100 - H GLU 60 far 0 81 0 - 5.9-18.2 HG12 ILE 100 - H GLU 360 far 0 81 0 - 8.0-12.6 HB2 LEU 96 - H GLU 360 far 0 96 0 - 8.9-11.6 Violated in 12 structures by 0.63 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 115 + H GLU 60 far 0 63 0 - 5.4-13.1 QB ALA 55 + H GLU 60 far 0 100 0 - 7.1-10.4 QB ALA 115 + H GLU 360 far 0 63 0 - 7.6-9.7 Violated in 20 structures by 2.36 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 5.50 A increased from 4.51 A): 1 out of 3 assignments used, quality = 0.90: QG2 THR 56 + H GLU 60 OK 90 100 90 100 1.9-5.7 1776=99, 2233/862=84, 2236/2250=75, 2229/2239=69...(7) QG2 THR 56 - H GLU 360 far 5 100 5 - 5.5-10.3 HG3 GLN 91 - H GLU 60 far 0 100 0 - 9.1-17.5 Violated in 3 structures by 0.03 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 1 out of 15 assignments used, quality = 0.83: HD3 PRO 58 + HE22 GLN 59 OK 83 95 88 100 3.2-5.6 3.0/8254=74, ~846=53, 3.0/8260=53, 843/1.7=50...(15) HA GLU 113 - HE22 GLN 59 far 0 100 0 - 4.8-9.8 HA GLU 113 - HE22 GLN 359 far 0 100 0 - 4.9-8.8 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 6.0-9.9 HD2 PRO 97 - HE22 GLN 359 far 0 90 0 - 6.1-10.3 HA3 GLY 94 - HE22 GLN 359 far 0 93 0 - 6.3-12.0 HA VAL 104 - HE22 GLN 359 far 0 100 0 - 6.3-11.1 HA3 GLY 94 - HE22 GLN 59 far 0 93 0 - 6.5-16.1 HD3 PRO 58 - HE22 GLN 359 far 0 95 0 - 6.6-8.3 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 6.7-16.3 HD2 PRO 97 - HE22 GLN 59 far 0 90 0 - 7.0-15.1 HA LEU 62 - HE22 GLN 359 far 0 81 0 - 8.5-11.0 HD3 PRO 112 - HE22 GLN 59 far 0 100 0 - 8.7-15.1 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 9.3-11.7 HD3 PRO 112 - HE22 GLN 359 far 0 100 0 - 9.9-14.0 Violated in 5 structures by 0.11 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 1 out of 14 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 2.4-4.5 2203/3.5=76, 5.5=57, 4.9/8254=47, 2.9/167=45...(13) HA ALA 115 - HE22 GLN 59 far 9 76 13 - 4.1-12.2 HA GLN 59 - HE22 GLN 359 far 2 100 3 - 4.7-8.3 HA ALA 115 - HE22 GLN 359 far 0 76 0 - 5.5-8.3 HA GLN 105 - HE22 GLN 59 far 0 93 0 - 6.1-17.8 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 6.1-12.5 HA PRO 112 - HE22 GLN 359 far 0 83 0 - 6.3-10.7 QA GLY 121 - HE22 GLN 359 far 0 89 0 - 7.1-11.1 QA GLY 127 - HE22 GLN 359 far 0 99 0 - 7.2-21.8 HA GLN 91 - HE22 GLN 59 far 0 97 0 - 7.5-17.5 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 7.9-15.3 HA GLN 105 - HE22 GLN 359 far 0 93 0 - 9.2-12.7 QA GLY 106 - HE22 GLN 59 far 0 99 0 - 9.3-19.1 HA LEU 89 - HE22 GLN 359 far 0 73 0 - 9.5-12.7 Violated in 1 structures by 0.00 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 117 + HE22 GLN 359 far 2 100 3 - 4.7-7.5 HA GLU 60 + HE22 GLN 359 far 0 90 0 - 5.7-12.9 HA GLU 60 + HE22 GLN 59 far 0 90 0 - 6.3-8.3 HA ALA 117 + HE22 GLN 59 far 0 100 0 - 7.2-10.5 HA THR 56 + HE22 GLN 59 far 0 93 0 - 8.1-10.8 HA THR 56 + HE22 GLN 359 far 0 93 0 - 9.6-14.9 Violated in 18 structures by 0.66 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.50 A increased from 5.09 A): 4 out of 6 assignments used, quality = 0.93: QD PHE 50 + H ALA 61 OK 65 96 68 100 4.3-6.1 277/2.9=92, ~266=74, ~1667=72, ~71=61...(7) QE PHE 92 + H ALA 361 OK 62 95 68 98 2.2-6.6 ~8145=73, 2309/8217=38, 158/2.9=38, 187/177=30...(11) QE PHE 92 + H ALA 61 OK 34 95 50 73 2.3-10.7 2309/8217=30, 2302/6.7=18, 187/177=16, 111/6.8=9...(10) QD PHE 50 + H ALA 361 OK 22 96 50 45 3.1-10.1 277/8148=14, ~3663=11, ~2258=11, ~71=9...(7) HD2 HIS 51 - H ALA 61 far 0 100 0 - 8.1-11.5 HD2 HIS 51 - H ALA 361 far 0 100 0 - 8.9-16.0 Violated in 0 structures by 0.00 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 0 out of 4 assignments used, quality = 0.00: HE22 GLN 64 + H ALA 61 far 11 71 15 - 4.5-7.3 QD TYR 52 + H ALA 361 far 2 60 3 - 4.8-12.5 QD TYR 52 + H ALA 61 far 0 60 0 - 6.0-7.6 HE22 GLN 64 + H ALA 361 far 0 71 0 - 7.0-11.9 Violated in 19 structures by 0.58 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + H ALA 361 far 0 100 0 - 6.5-13.2 QE TYR 52 + H ALA 61 far 0 100 0 - 6.5-8.6 Violated in 20 structures by 2.52 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.42: HA PRO 58 + H ALA 61 OK 42 95 48 93 4.0-6.0 1605/2.9=79, 3.5/162=44, 5.4/891=25, 6.9/174=25 HA PRO 58 - H ALA 361 far 9 95 10 - 4.1-11.2 Violated in 9 structures by 0.48 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.8-2.9 2.9=100 HA ALA 61 - H ALA 361 far 0 99 0 - 5.2-7.5 HB THR 56 - H ALA 61 far 0 85 0 - 6.5-8.4 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 0 99 0 - 8.4-10.5 HA THR 56 + H LEU 62 far 0 60 0 - 9.2-10.8 HB2 SER 111 + H LEU 62 far 0 65 0 - 9.3-14.6 HB2 SER 111 + H LEU 362 far 0 65 0 - 9.7-13.9 Violated in 20 structures by 4.45 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 + H LEU 62 far 0 95 0 - 5.1-7.1 HA PRO 58 + H LEU 362 far 0 95 0 - 5.1-10.9 Violated in 19 structures by 0.91 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 0 out of 9 assignments used, quality = 0.00: HA ALA 63 + H LEU 362 far 10 100 10 - 3.8-9.7 HA ALA 63 + H LEU 62 far 0 100 0 - 5.3-5.8 HA GLN 64 + H LEU 62 far 0 89 0 - 6.5-7.4 HA TYR 52 + H LEU 62 far 0 100 0 - 6.6-9.8 HD2 PRO 58 + H LEU 62 far 0 96 0 - 7.3-9.7 HA TYR 52 + H LEU 362 far 0 100 0 - 7.4-13.9 HA GLU 85 + H LEU 362 far 0 57 0 - 7.8-15.7 HA GLN 64 + H LEU 362 far 0 89 0 - 8.0-10.3 HD2 PRO 58 + H LEU 362 far 0 96 0 - 8.3-12.9 Violated in 19 structures by 0.67 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 2 out of 10 assignments used, quality = 0.94: HA GLN 59 + H LEU 62 OK 93 97 98 99 2.4-3.7 2215=69, 2.5/881=39, 1873/4.0=37, 3.6/175=29...(15) HA PHE 92 + H LEU 62 OK 21 68 50 62 0.9-11.6 ~428=20, 2289/4.4=11, 3.7/186=11, 3.0/419=8...(13) HA PHE 92 - H LEU 362 far 5 68 8 - 3.5-8.3 HA GLN 59 - H LEU 362 far 0 97 0 - 4.0-6.7 HA GLN 91 - H LEU 62 far 0 100 0 - 5.0-14.7 HA PRO 112 - H LEU 362 far 0 95 0 - 5.8-9.8 HA PRO 112 - H LEU 62 far 0 95 0 - 5.8-12.5 HA GLN 91 - H LEU 362 far 0 100 0 - 7.5-11.3 QA GLY 127 - H LEU 362 far 0 100 0 - 8.0-27.6 HB3 SER 111 - H LEU 362 far 0 65 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 14 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.4-2.8 3.0=100 HA3 GLY 94 - H LEU 362 far 0 99 0 - 3.7-11.7 HA LEU 62 - H LEU 362 far 0 93 0 - 4.0-5.7 HA GLU 113 - H LEU 362 far 0 100 0 - 5.5-8.1 HA3 GLY 94 - H LEU 62 far 0 99 0 - 5.7-15.4 HA GLU 113 - H LEU 62 far 0 100 0 - 6.3-10.1 HD3 PRO 58 - H LEU 62 far 0 83 0 - 7.8-9.4 HD2 PRO 97 - H LEU 62 far 0 76 0 - 8.0-16.8 HD3 PRO 58 - H LEU 362 far 0 83 0 - 8.1-11.6 HD3 PRO 112 - H LEU 62 far 0 97 0 - 8.5-13.5 HD3 PRO 112 - H LEU 362 far 0 97 0 - 8.7-12.5 HA ARG 66 - H LEU 362 far 0 100 0 - 8.8-11.4 HA ARG 66 - H LEU 62 far 0 100 0 - 8.8-10.4 HD2 PRO 97 - H LEU 362 far 0 76 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.50 A increased from 5.35 A): 1 out of 3 assignments used, quality = 0.79: HG2 GLN 64 + H LEU 62 OK 79 100 80 99 4.2-5.9 2329/3.6=78, 895/176=75, 2326/5.9=53, 907/7.1=42...(7) HG2 GLN 64 - H LEU 362 far 0 100 0 - 6.6-9.6 HB3 ASP 120 - H LEU 362 far 0 100 0 - 7.8-16.2 Violated in 4 structures by 0.04 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 0 out of 8 assignments used, quality = 0.00: HG3 GLN 64 + H LEU 62 far 4 71 5 - 4.4-6.2 HG3 GLN 59 + H LEU 62 far 0 99 0 - 4.7-6.0 HG3 GLN 59 + H LEU 362 far 0 99 0 - 5.0-8.6 QB GLU 90 + H LEU 62 far 0 93 0 - 5.4-13.8 HG2 GLU 113 + H LEU 62 far 0 99 0 - 5.6-12.3 HG2 GLU 113 + H LEU 362 far 0 99 0 - 5.8-10.6 HG3 GLN 64 + H LEU 362 far 0 71 0 - 7.5-8.7 QB GLU 90 + H LEU 362 far 0 93 0 - 7.7-12.3 Violated in 8 structures by 0.07 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.78 A increased from 4.02 A): 1 out of 15 assignments used, quality = 0.89: QB GLN 59 + H LEU 62 OK 89 99 90 100 3.4-4.9 2214=86, 2.5/2215=84, 8137/1661=63, 2212/175=53...(12) QB GLN 59 - H LEU 362 far 10 99 10 - 4.5-8.0 HB2 PRO 112 - H LEU 62 far 2 85 3 - 4.7-11.0 HB2 GLU 60 - H LEU 62 far 0 98 0 - 5.2-7.2 HB2 PRO 112 - H LEU 362 far 0 85 0 - 5.6-9.3 HB3 GLN 64 - H LEU 62 far 0 73 0 - 6.2-7.8 QG GLU 90 - H LEU 62 far 0 76 0 - 6.3-15.3 HB2 GLU 60 - H LEU 362 far 0 98 0 - 6.5-9.9 QB GLU 67 - H LEU 62 far 0 100 0 - 7.4-11.3 QB GLU 67 - H LEU 362 far 0 100 0 - 7.6-12.4 QG GLU 90 - H LEU 362 far 0 76 0 - 7.8-13.8 QB GLU 85 - H LEU 362 far 0 99 0 - 8.1-15.8 HB3 GLN 64 - H LEU 362 far 0 73 0 - 8.1-10.3 QB GLU 114 - H LEU 362 far 0 100 0 - 9.3-12.2 QB GLU 114 - H LEU 62 far 0 100 0 - 9.4-13.5 Violated in 4 structures by 0.01 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 2 out of 8 assignments used, quality = 0.98: QB ALA 61 + H LEU 62 OK 97 100 100 97 1.9-2.8 1670=66, 2.9/177=50, 8209/4.4=21, 1603/3.0=21...(22) QB ALA 61 + H LEU 362 OK 25 100 33 77 2.0-6.6 1600/3.8=33, 1596/4.8=19, 1670=17, 1603/3.0=9...(19) HB3 GLU 113 - H LEU 62 far 0 81 0 - 5.1-12.4 HB3 PRO 112 - H LEU 62 far 0 97 0 - 5.7-11.3 HB3 PRO 112 - H LEU 362 far 0 97 0 - 5.9-9.4 HG LEU 96 - H LEU 62 far 0 76 0 - 6.1-15.4 HB3 GLU 113 - H LEU 362 far 0 81 0 - 6.3-10.9 HG LEU 96 - H LEU 362 far 0 76 0 - 7.5-11.3 Violated in 0 structures by 0.00 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 2 out of 7 assignments used, quality = 0.91: HB2 LEU 62 + H LEU 62 OK 87 99 90 97 2.0-3.2 3.0/884=50, 4.0=49, 1.8/885=38, 899/176=33...(14) HB2 LEU 62 + H LEU 362 OK 30 99 40 75 1.7-6.9 1.8/885=16, 1871=14, 2286/3.8=11, 3.1/888=10...(17) HG LEU 89 - H LEU 62 far 0 63 0 - 6.8-12.9 HG LEU 89 - H LEU 362 far 0 63 0 - 8.1-13.9 QB ARG 48 - H LEU 362 far 0 76 0 - 8.6-15.8 QB LEU 84 - H LEU 362 far 0 100 0 - 9.3-15.0 QB ARG 48 - H LEU 62 far 0 76 0 - 9.9-12.9 Violated in 4 structures by 0.06 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 6 assignments used, quality = 0.28: HG LEU 62 + H LEU 62 OK 28 100 30 95 1.6-4.6 3.0/883=37, 3.0/885=29, 2.1/888=28, 2.1/889=26...(17) HG LEU 62 - H LEU 362 far 2 100 3 - 3.1-7.4 QB ALA 115 - H LEU 62 far 0 95 0 - 5.6-11.0 QB ALA 115 - H LEU 362 far 0 95 0 - 6.0-8.9 HB3 LEU 93 - H LEU 362 far 0 76 0 - 6.1-12.2 HB3 LEU 93 - H LEU 62 far 0 76 0 - 6.9-14.5 Violated in 15 structures by 0.81 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.69 A increased from 3.28 A): 2 out of 6 assignments used, quality = 0.92: HB3 LEU 62 + H LEU 62 OK 88 90 98 100 2.2-3.6 4.0=77, 3.0/884=66, 1.8/883=64, 4.6/176=38...(16) HB3 LEU 62 + H LEU 362 OK 38 90 45 92 1.5-6.7 1600/3.6=25, 1877=23, 1.8/883=22, 2287/3.0=17...(24) HB3 LEU 65 - H LEU 62 far 0 85 0 - 4.0-7.6 HB3 LEU 65 - H LEU 362 far 0 85 0 - 5.1-9.6 HB3 LEU 89 - H LEU 362 far 0 100 0 - 7.1-12.8 HB3 LEU 89 - H LEU 62 far 0 100 0 - 7.3-13.9 Violated in 0 structures by 0.00 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 2 out of 10 assignments used, quality = 0.47: QG1 VAL 88 + H LEU 362 OK 30 98 33 93 3.4-6.8 8202/3.0=48, 2262/4.8=35, 8197/3.8=31, 2270/4.8=25...(13) QG1 VAL 88 + H LEU 62 OK 25 98 28 91 3.4-7.4 8202/3.0=38, 8197/4.0=36, 2270/4.4=31, 2262/4.4=26...(13) HB3 LEU 96 - H LEU 62 far 0 100 0 - 5.5-14.7 QD1 LEU 93 - H LEU 62 far 0 85 0 - 5.7-10.3 QD1 LEU 93 - H LEU 362 far 0 85 0 - 6.0-10.1 HB3 LEU 96 - H LEU 362 far 0 100 0 - 7.1-11.3 QD2 LEU 118 - H LEU 362 far 0 100 0 - 9.1-13.5 QD2 LEU 118 - H LEU 62 far 0 100 0 - 9.3-14.8 QG2 ILE 100 - H LEU 62 far 0 90 0 - 9.7-15.9 QD1 LEU 118 - H LEU 362 far 0 90 0 - 9.7-13.6 Violated in 13 structures by 0.47 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 5.17 A increased from 4.60 A): 2 out of 4 assignments used, quality = 0.93: QD1 LEU 65 + H LEU 62 OK 83 96 88 99 2.5-5.7 2368/3.0=45, 2280/884=39, 1598/3.6=39, ~2369=38...(25) QD1 LEU 65 + H LEU 362 OK 59 96 65 96 2.2-7.0 2368/3.0=29, 2261/4.8=29, 1598/3.6=28, ~2369=20...(24) QD2 LEU 89 - H LEU 62 far 0 63 0 - 5.8-10.8 QD2 LEU 89 - H LEU 362 far 0 63 0 - 6.4-10.5 Violated in 0 structures by 0.00 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 4.19 A increased from 3.73 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + H LEU 62 OK 95 100 95 100 1.8-4.4 2.1/884=92, 4.4=88, 8209/3.6=62, 3.1/883=57...(31) QD2 LEU 62 + H LEU 362 OK 40 100 40 100 3.4-5.3 8214/2215=55, 2284/3.8=25, 8218/161=23, 2.1/889=21...(41) Violated in 0 structures by 0.00 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 4.32 A increased from 3.84 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 1.3-4.3 4.4=96, 2.1/884=94, 3.1/883=60, 2.1/888=53...(27) QD1 LEU 62 + H LEU 362 OK 41 98 43 99 2.6-6.9 1596/3.6=52, 2304=27, 770/3.8=23, 2.1/888=22...(31) Violated in 1 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 0 out of 10 assignments used, quality = 0.00: HG3 GLU 60 + H ALA 61 far 5 63 8 - 4.0-5.3 HB2 PRO 58 + H ALA 361 far 2 97 3 - 3.8-10.5 HG2 GLU 60 + H ALA 61 far 2 73 3 - 3.7-5.6 HB2 PRO 58 + H ALA 61 far 0 97 0 - 4.9-6.2 HG2 GLU 60 + H ALA 361 far 0 73 0 - 5.7-10.6 HG3 GLU 60 + H ALA 361 far 0 63 0 - 6.4-10.2 HG2 GLU 67 + H ALA 61 far 0 99 0 - 8.2-12.9 HG2 GLU 67 + H ALA 361 far 0 99 0 - 8.9-14.8 HG2 GLN 101 + H ALA 61 far 0 99 0 - 9.0-17.9 HG2 GLU 114 + H ALA 61 far 0 99 0 - 10.0-17.0 Violated in 7 structures by 0.07 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 4.08 A increased from 3.44 A): 2 out of 14 assignments used, quality = 0.92: QB GLN 59 + H ALA 61 OK 86 95 93 98 3.2-4.2 2212/172=63, 881/177=47, 3.2/162=40, 2213=38...(10) HB2 GLU 60 + H ALA 61 OK 45 100 45 100 3.6-4.6 4.1=100 QB GLN 59 - H ALA 361 far 0 95 0 - 4.3-7.6 HB2 GLU 60 - H ALA 361 far 0 100 0 - 4.8-9.0 HB3 GLN 64 - H ALA 61 far 0 87 0 - 5.4-8.2 HB2 PRO 112 - H ALA 61 far 0 71 0 - 7.2-12.9 HB2 PRO 112 - H ALA 361 far 0 71 0 - 7.6-11.6 QG GLU 90 - H ALA 61 far 0 89 0 - 8.0-17.2 QB GLU 67 - H ALA 361 far 0 100 0 - 8.2-13.1 QB GLU 67 - H ALA 61 far 0 100 0 - 8.3-12.5 HB3 GLN 64 - H ALA 361 far 0 87 0 - 8.7-10.8 HG3 PRO 97 - H ALA 61 far 0 76 0 - 8.8-18.8 QG GLU 90 - H ALA 361 far 0 89 0 - 9.3-15.2 HG3 PRO 97 - H ALA 361 far 0 76 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.1-2.6 2.9=100 QB ALA 61 - H ALA 361 poor 20 100 20 - 2.4-7.0 HG LEU 96 - H ALA 61 far 0 76 0 - 4.5-16.0 HG LEU 96 - H ALA 361 far 0 76 0 - 6.8-10.7 HB3 GLU 113 - H ALA 61 far 0 81 0 - 6.9-13.6 HB3 PRO 112 - H ALA 61 far 0 97 0 - 7.5-13.3 HB3 GLU 113 - H ALA 361 far 0 81 0 - 7.6-12.6 HB3 PRO 112 - H ALA 361 far 0 97 0 - 8.0-11.7 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 115 + H ALA 61 far 0 63 0 - 5.8-12.0 QB ALA 115 + H ALA 361 far 0 63 0 - 6.9-9.3 QB ALA 55 + H ALA 61 far 0 100 0 - 8.9-11.3 Violated in 20 structures by 3.42 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 62 + H ALA 361 far 7 87 8 - 3.5-7.8 HB3 LEU 62 + H ALA 61 far 0 87 0 - 4.0-5.7 QG2 THR 56 + H ALA 61 far 0 95 0 - 4.1-5.8 HG3 GLN 91 + H ALA 61 far 0 89 0 - 6.1-14.9 QG2 THR 56 + H ALA 361 far 0 95 0 - 6.6-9.4 HG3 GLN 91 + H ALA 361 far 0 89 0 - 8.6-12.5 Violated in 16 structures by 0.28 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.97: HG2 GLN 64 + H ALA 63 OK 97 100 98 100 2.6-4.3 907/179=91, 2326/900=80, 879/176=53, 2340/202=51...(9) HG2 GLN 64 - H ALA 363 far 0 100 0 - 5.1-11.0 HB3 ASP 120 - H ALA 363 far 0 100 0 - 7.3-19.4 HA ARG 44 - H ALA 363 far 0 97 0 - 9.4-18.2 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 6 assignments used, quality = 0.00: HG3 GLN 59 + H ALA 63 far 0 100 0 - 4.8-8.2 HG2 GLU 113 + H ALA 63 far 0 92 0 - 5.2-14.4 QB GLU 90 + H ALA 63 far 0 81 0 - 5.3-14.7 HG3 GLN 59 + H ALA 363 far 0 100 0 - 6.3-10.0 HG2 GLU 113 + H ALA 363 far 0 92 0 - 6.5-10.5 QB GLU 90 + H ALA 363 far 0 81 0 - 7.7-13.5 Violated in 20 structures by 1.44 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 0 out of 15 assignments used, quality = 0.00: QB GLN 59 + H ALA 63 poor 20 99 20 - 3.5-6.7 HB3 GLN 64 + H ALA 63 far 0 73 0 - 4.9-6.5 HB2 PRO 112 + H ALA 363 far 0 85 0 - 5.1-10.3 QB GLU 67 + H ALA 63 far 0 100 0 - 5.1-9.3 HB3 GLN 64 + H ALA 363 far 0 73 0 - 5.7-13.1 QG GLU 90 + H ALA 63 far 0 76 0 - 5.9-16.2 HB2 PRO 112 + H ALA 63 far 0 85 0 - 6.1-12.3 HB2 GLU 60 + H ALA 63 far 0 98 0 - 6.1-7.6 QB GLU 85 + H ALA 363 far 0 99 0 - 6.3-16.1 QB GLN 59 + H ALA 363 far 0 99 0 - 6.8-8.4 QB GLU 67 + H ALA 363 far 0 100 0 - 7.2-13.3 QG GLU 90 + H ALA 363 far 0 76 0 - 7.3-15.1 HB2 GLU 60 + H ALA 363 far 0 98 0 - 7.8-11.6 QB GLU 85 + H ALA 63 far 0 99 0 - 8.4-16.3 QB GLU 114 + H ALA 363 far 0 100 0 - 9.5-14.6 Violated in 17 structures by 0.37 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 4.09 A increased from 3.45 A): 1 out of 7 assignments used, quality = 0.94: HB2 LEU 62 + H ALA 63 OK 94 99 95 100 1.8-4.2 1878=96, 1.8/901=59, 4.0/176=57, 3.1/904=48...(8) HB2 LEU 62 - H ALA 363 far 0 99 0 - 4.7-7.5 QB ARG 48 - H ALA 363 far 0 76 0 - 7.6-17.7 QB LEU 84 - H ALA 363 far 0 100 0 - 8.4-14.4 HG LEU 89 - H ALA 63 far 0 63 0 - 9.0-13.3 HG LEU 89 - H ALA 363 far 0 63 0 - 9.4-15.2 QB LEU 84 - H ALA 63 far 0 100 0 - 9.6-13.9 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 5 assignments used, quality = 0.89: QB ALA 63 + H ALA 63 OK 89 95 100 94 2.1-2.5 2.9=80, 911/179=38, 2326/895=14, 5.9/176=10...(9) QB ALA 63 - H ALA 363 far 0 95 0 - 3.7-8.4 QG ARG 66 - H ALA 363 far 0 60 0 - 4.3-8.7 QG ARG 66 - H ALA 63 far 0 60 0 - 4.4-7.6 HB2 LEU 96 - H ALA 63 far 0 87 0 - 9.0-18.5 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 4.24 A increased from 3.57 A): 2 out of 6 assignments used, quality = 0.96: HB3 LEU 62 + H ALA 63 OK 95 98 98 100 2.9-4.3 1.8/899=80, 4.6=77, 4.0/176=60, 3.1/904=52...(8) HB3 LEU 62 + H ALA 363 OK 22 98 28 82 3.5-7.2 2287/3.6=21, 1600/6.2=20, 2284/4.8=20, 885/176=19...(9) HB3 LEU 65 - H ALA 363 far 9 68 13 - 3.8-11.3 HB3 LEU 65 - H ALA 63 far 0 68 0 - 4.9-7.3 HB3 LEU 89 - H ALA 363 far 0 97 0 - 7.7-13.6 HB3 LEU 89 - H ALA 63 far 0 97 0 - 8.9-14.3 Violated in 1 structures by 0.00 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.73 A increased from 4.45 A): 1 out of 3 assignments used, quality = 0.87: QD2 LEU 62 + H ALA 63 OK 87 99 88 100 2.8-4.8 5.1=78, 3.1/899=74, 4.4/176=67, 3.1/901=58...(20) QD2 LEU 62 - H ALA 363 far 17 99 18 - 3.7-6.9 HB3 ARG 44 - H ALA 363 far 0 100 0 - 9.9-18.2 Violated in 4 structures by 0.08 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 5.50 A increased from 4.44 A): 2 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 96 98 98 100 2.2-5.5 5.1=100 QD1 LEU 62 + H ALA 363 OK 47 98 50 96 3.9-7.8 1596/6.2=47, 770/4.3=30, 2260/4.8=29, 8311=28...(11) Violated in 0 structures by 0.00 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 5.50 A increased from 4.95 A): 2 out of 6 assignments used, quality = 0.79: QD1 LEU 65 + H ALA 63 OK 67 90 75 99 2.7-6.8 4.7/202=61, 2368/3.6=42, 7.7/179=37, 7.8/900=35...(12) QD1 LEU 65 + H ALA 363 OK 37 90 50 82 3.2-7.5 2361/4.8=29, 2368/3.6=27, 2400/202=19, 1598/6.2=18...(10) QD2 LEU 89 - H ALA 363 far 0 100 0 - 6.8-11.8 QD2 LEU 89 - H ALA 63 far 0 100 0 - 7.7-11.2 QD1 LEU 87 - H ALA 363 far 0 100 0 - 9.7-12.9 QD1 LEU 87 - H ALA 63 far 0 100 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.4-2.8 2339=99, 1.8/2351=68, 3.0/909=55, 159/3.0=52...(16) HG2 GLN 64 - H GLN 364 far 0 100 0 - 5.9-9.8 HA ARG 44 - H GLN 364 far 0 97 0 - 8.4-16.5 HA ARG 44 - H GLN 64 far 0 97 0 - 9.4-13.9 HB3 ASP 120 - H GLN 364 far 0 100 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.73 A increased from 3.51 A): 1 out of 10 assignments used, quality = 0.90: HG3 GLN 64 + H GLN 64 OK 90 100 90 100 2.3-4.0 2351=100, 1.8/907=81, 2334/909=66, 3.0/2347=55...(18) QB GLU 90 - H GLN 64 far 0 99 0 - 5.6-14.7 HG3 GLN 64 - H GLN 364 far 0 100 0 - 5.7-10.2 HG3 GLN 59 - H GLN 64 far 0 63 0 - 7.1-9.7 HG2 GLN 59 - H GLN 64 far 0 71 0 - 7.7-10.9 HG2 GLU 113 - H GLN 64 far 0 96 0 - 7.8-16.6 QB GLU 90 - H GLN 364 far 0 99 0 - 7.9-13.3 HG3 GLN 59 - H GLN 364 far 0 63 0 - 8.4-11.9 HG2 GLN 59 - H GLN 364 far 0 71 0 - 8.7-12.9 HG2 GLU 113 - H GLN 364 far 0 96 0 - 8.7-12.8 Violated in 3 structures by 0.02 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.39 A increased from 3.19 A): 1 out of 7 assignments used, quality = 0.92: HB2 GLN 64 + H GLN 64 OK 92 100 93 100 2.2-3.6 2343=81, 1.8/2347=59, 2334/2351=52, 3.0/907=52...(19) HB2 GLN 64 - H GLN 364 far 0 100 0 - 4.0-11.4 HB2 LEU 89 - H GLN 364 far 0 83 0 - 8.5-14.6 HG2 PRO 58 - H GLN 64 far 0 71 0 - 9.3-13.3 HB2 LEU 89 - H GLN 64 far 0 83 0 - 9.6-15.4 HG3 GLU 85 - H GLN 364 far 0 65 0 - 9.8-18.3 QG GLU 125 - H GLN 364 far 0 87 0 - 9.9-28.0 Violated in 3 structures by 0.02 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.83 A increased from 3.23 A): 1 out of 16 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 3.1-3.7 3.8=100 QB GLU 67 - H GLN 64 far 2 92 3 - 3.9-8.1 QB GLN 59 - H GLN 64 far 0 65 0 - 5.2-8.1 HB3 GLN 64 - H GLN 364 far 0 100 0 - 5.3-11.6 QB GLU 67 - H GLN 364 far 0 92 0 - 5.6-11.3 QG GLU 90 - H GLN 64 far 0 100 0 - 6.4-16.4 HB2 GLU 60 - H GLN 64 far 0 97 0 - 6.4-8.6 QG GLU 90 - H GLN 364 far 0 100 0 - 7.2-15.3 QB GLU 85 - H GLN 364 far 0 93 0 - 7.4-16.6 HB2 LEU 68 - H GLN 64 far 0 68 0 - 7.7-12.6 QG GLU 53 - H GLN 64 far 0 90 0 - 7.8-12.6 QB GLN 59 - H GLN 364 far 0 65 0 - 7.8-10.0 HB2 LEU 68 - H GLN 364 far 0 68 0 - 7.9-17.3 QG GLU 53 - H GLN 364 far 0 90 0 - 8.3-17.8 HB2 GLU 60 - H GLN 364 far 0 97 0 - 8.6-11.6 QB GLU 85 - H GLN 64 far 0 93 0 - 9.3-16.3 Violated in 1 structures by 0.00 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.89: QB ALA 63 + H GLN 64 OK 89 99 90 99 2.3-3.4 1697=92, 900/179=56, 2326/907=28, 934/201=18...(13) QB ALA 63 - H GLN 364 far 0 99 0 - 3.3-9.8 HG3 ARG 70 - H GLN 364 far 0 63 0 - 7.6-17.2 HG3 ARG 70 - H GLN 64 far 0 63 0 - 9.3-15.0 Violated in 4 structures by 0.05 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.90: HG2 GLN 64 + HE21 GLN 64 OK 90 100 93 98 2.1-3.4 3.5=88, 3.0/915=34, 2339/188=25, 2321/917=23...(7) HG2 GLN 64 - HE21 GLN 364 far 0 100 0 - 8.1-12.1 HB3 ASP 120 - HE21 GLN 364 far 0 97 0 - 9.2-19.5 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 6 assignments used, quality = 0.82: HG3 GLN 64 + HE21 GLN 64 OK 82 97 85 100 2.2-3.9 3.5=100 QB GLU 90 - HE21 GLN 64 far 0 100 0 - 6.6-18.7 HG3 GLN 64 - HE21 GLN 364 far 0 97 0 - 6.8-12.3 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 7.2-10.9 QB GLU 90 - HE21 GLN 364 far 0 100 0 - 9.4-16.8 HG3 GLN 59 - HE21 GLN 364 far 0 78 0 - 9.8-13.1 Violated in 1 structures by 0.01 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.84 A increased from 3.61 A): 1 out of 6 assignments used, quality = 0.87: HG3 GLU 60 + HE21 GLN 64 OK 87 93 95 99 2.1-3.8 2238=72, 923/1.7=61, 1.8/2242=55, 3.0/916=50...(6) HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 6.7-11.0 HB2 PRO 58 - HE21 GLN 364 far 0 71 0 - 7.1-16.0 HG2 GLU 67 - HE21 GLN 364 far 0 99 0 - 7.7-16.6 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 8.5-11.0 HG3 GLU 60 - HE21 GLN 364 far 0 93 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.56 A increased from 4.05 A): 1 out of 14 assignments used, quality = 0.92: HB3 GLN 64 + HE21 GLN 64 OK 92 100 93 100 3.5-4.5 4.6=98, 3.0/912=85, 2332/185=49, 1340/5.5=49...(8) HB2 GLU 60 - HE21 GLN 64 far 10 97 10 - 4.2-6.3 QG GLU 53 - HE21 GLN 64 far 2 90 3 - 4.5-9.8 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 5.0-7.9 QB GLU 67 - HE21 GLN 364 far 0 92 0 - 6.0-13.6 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.8-10.8 QG GLU 53 - HE21 GLN 364 far 0 90 0 - 6.9-18.2 HB3 GLN 64 - HE21 GLN 364 far 0 100 0 - 7.1-13.1 QG GLU 90 - HE21 GLN 64 far 0 100 0 - 8.3-20.4 HB2 GLU 60 - HE21 GLN 364 far 0 97 0 - 8.4-11.5 QB GLN 59 - HE21 GLN 364 far 0 65 0 - 8.7-11.2 QG GLU 90 - HE21 GLN 364 far 0 100 0 - 9.0-18.7 HB2 LEU 68 - HE21 GLN 364 far 0 68 0 - 9.5-20.6 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 9.8-15.3 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 5 assignments used, quality = 0.34: HB3 GLU 60 + HE21 GLN 64 OK 34 100 35 98 3.7-5.7 3.0/914=69, 3.0/2242=56, ~923=41, 2233/919=40...(6) HB3 GLU 60 - HE21 GLN 364 far 0 100 0 - 7.4-12.3 QB ARG 70 - HE21 GLN 364 far 0 63 0 - 9.7-17.7 HB2 GLU 81 - HE21 GLN 364 far 0 99 0 - 9.8-27.7 HB3 PRO 97 - HE21 GLN 64 far 0 63 0 - 9.8-25.0 Violated in 11 structures by 0.45 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.84: QB ALA 63 + HE21 GLN 64 OK 84 100 85 99 3.0-5.3 2321/3.5=70, 926/1.7=64, 1697/188=58, 5.8/915=39...(8) QB ALA 63 - HE21 GLN 364 lone 2 100 25 7 3.5-12.2 934/6.8=5, 2321/3.5=2 HB2 LEU 96 - HE21 GLN 64 far 0 100 0 - 8.8-21.4 Violated in 2 structures by 0.05 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + HE21 GLN 64 far 0 99 0 - 7.4-11.0 Violated in 20 structures by 4.15 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 5.07 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.87: QG2 THR 56 + HE21 GLN 64 OK 87 100 88 100 2.9-5.4 1770/1.7=94, 1765/914=77, 2233/916=67, 2231/2242=63 HG3 GLN 91 - HE21 GLN 64 far 2 100 3 - 3.6-18.3 QG2 THR 56 - HE21 GLN 364 far 0 100 0 - 6.6-12.6 HG3 GLN 91 - HE21 GLN 364 far 0 100 0 - 7.9-15.8 Violated in 2 structures by 0.04 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + HE21 GLN 364 far 0 73 0 - 7.4-15.9 QD1 LEU 68 + HE21 GLN 64 far 0 73 0 - 7.9-10.7 Violated in 20 structures by 3.80 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.97: HG2 GLN 64 + HE22 GLN 64 OK 97 100 98 100 2.1-3.7 3.5=100 HG2 GLN 64 - HE22 GLN 364 far 0 100 0 - 8.0-12.8 HB3 ASP 120 - HE22 GLN 364 far 0 97 0 - 9.8-20.4 Violated in 3 structures by 0.01 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 5 assignments used, quality = 0.94: HG3 GLN 64 + HE22 GLN 64 OK 94 97 98 100 2.9-3.9 3.5=100 QB GLU 90 - HE22 GLN 64 far 0 100 0 - 6.9-19.4 HG3 GLN 64 - HE22 GLN 364 far 0 97 0 - 7.0-13.0 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 8.2-12.0 QB GLU 90 - HE22 GLN 364 far 0 100 0 - 9.6-17.8 Violated in 1 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 4.32 A increased from 3.84 A): 1 out of 6 assignments used, quality = 0.76: HG3 GLU 60 + HE22 GLN 64 OK 76 81 95 99 3.3-4.2 914/1.7=87, 2237=62, ~2242=53, 1765/1770=52 HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 7.6-11.3 HG2 GLU 67 - HE22 GLN 364 far 0 100 0 - 7.7-17.0 HB2 PRO 58 - HE22 GLN 364 far 0 87 0 - 7.9-17.6 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 8.2-12.6 HG3 GLU 60 - HE22 GLN 364 far 0 81 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.62 A increased from 4.35 A): 1 out of 14 assignments used, quality = 0.95: HB3 GLN 64 + HE22 GLN 64 OK 95 100 95 100 3.7-4.8 4.6=100 HB2 GLU 60 - HE22 GLN 64 far 0 97 0 - 4.9-7.0 QG GLU 53 - HE22 GLN 64 far 0 90 0 - 5.5-9.1 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 5.8-8.8 QB GLU 67 - HE22 GLN 364 far 0 92 0 - 6.1-13.8 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 6.4-10.9 QG GLU 53 - HE22 GLN 364 far 0 90 0 - 7.0-18.9 HB3 GLN 64 - HE22 GLN 364 far 0 100 0 - 7.2-13.5 QG GLU 90 - HE22 GLN 64 far 0 100 0 - 7.7-21.2 HB2 GLU 60 - HE22 GLN 364 far 0 97 0 - 7.9-12.8 QG GLU 90 - HE22 GLN 364 far 0 100 0 - 8.8-19.7 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 9.6-14.8 QB GLN 59 - HE22 GLN 364 far 0 65 0 - 9.8-12.1 HB2 LEU 68 - HE22 GLN 364 far 0 68 0 - 9.9-21.1 Violated in 1 structures by 0.01 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 0 out of 5 assignments used, quality = 0.00: HB3 GLU 60 + HE22 GLN 64 far 2 76 3 - 4.4-6.3 HB3 GLU 60 + HE22 GLN 364 far 0 76 0 - 6.9-13.7 HB2 GLU 81 + HE22 GLN 364 far 0 93 0 - 8.7-26.9 HB3 PRO 97 + HE22 GLN 64 far 0 99 0 - 9.7-26.2 HG LEU 68 + HE22 GLN 364 far 0 96 0 - 9.8-20.2 Violated in 20 structures by 1.24 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 5.42 A increased from 4.82 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 63 + HE22 GLN 64 OK 92 100 93 100 2.8-5.4 917/1.7=92, 2321/3.5=83, 911/388=65, 5.0/394=47...(6) QB ALA 63 - HE22 GLN 364 poor 20 100 20 - 4.7-12.6 HB2 LEU 96 - HE22 GLN 64 far 0 100 0 - 8.7-22.7 HB2 LEU 96 - HE22 GLN 364 far 0 100 0 - 9.6-17.0 Violated in 1 structures by 0.00 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + HE22 GLN 64 far 0 95 0 - 7.5-10.4 Violated in 20 structures by 4.17 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.32: QG2 THR 56 + HE22 GLN 64 OK 32 100 33 100 3.3-6.1 1770=99, 919/1.7=64, 1765/923=57 HG3 GLN 91 - HE22 GLN 64 far 2 100 3 - 3.2-19.3 QG2 THR 56 - HE22 GLN 364 far 0 100 0 - 6.1-13.6 HG3 GLN 91 - HE22 GLN 364 far 0 100 0 - 7.3-16.6 Violated in 15 structures by 0.72 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + HE22 GLN 364 far 0 89 0 - 7.1-16.8 QD1 LEU 68 + HE22 GLN 64 far 0 89 0 - 7.7-10.9 Violated in 20 structures by 3.72 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 9 assignments used, quality = 0.89: HB2 LEU 65 + H LEU 65 OK 89 99 90 99 2.1-3.7 4.0=65, 1.8/933=64, 3.0/935=52, 3.1/937=30...(20) HB2 LEU 65 - H LEU 365 far 2 99 3 - 2.7-8.3 QB ARG 70 - H LEU 365 far 0 68 0 - 6.6-12.8 HB3 GLU 81 - H LEU 365 far 0 95 0 - 6.9-19.1 QB ARG 70 - H LEU 65 far 0 68 0 - 7.3-11.6 QB ARG 46 - H LEU 365 far 0 63 0 - 7.4-16.1 QB ARG 46 - H LEU 65 far 0 63 0 - 8.1-12.4 HB2 LEU 93 - H LEU 65 far 0 78 0 - 9.6-14.7 HB2 LEU 93 - H LEU 365 far 0 78 0 - 9.8-13.0 Violated in 2 structures by 0.02 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 4.30 A increased from 3.62 A): 1 out of 6 assignments used, quality = 0.97: HB2 GLN 64 + H LEU 65 OK 97 97 100 99 2.0-4.3 4.3=99 HB VAL 88 - H LEU 365 far 4 57 8 - 2.6-9.1 HB2 GLN 64 - H LEU 365 far 2 97 3 - 4.2-9.6 HB VAL 88 - H LEU 65 far 1 57 3 - 4.4-9.3 HB2 LEU 89 - H LEU 365 far 0 65 0 - 7.8-12.7 HB2 LEU 89 - H LEU 65 far 0 65 0 - 8.8-14.5 Violated in 1 structures by 0.00 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 3.62 A): 1 out of 15 assignments used, quality = 0.25: HB3 GLN 64 + H LEU 65 OK 25 100 25 100 3.2-4.7 2348=100, 1340/3.6=58, 1.8/931=55, 2347/201=47...(18) QB GLU 67 - H LEU 65 far 2 78 3 - 3.7-6.7 QB GLU 67 - H LEU 365 far 0 78 0 - 4.0-9.5 QG GLU 90 - H LEU 65 far 0 100 0 - 4.2-14.7 HB3 GLN 64 - H LEU 365 far 0 100 0 - 5.3-10.0 QG GLU 90 - H LEU 365 far 0 100 0 - 5.3-13.6 HB2 LEU 68 - H LEU 65 far 0 85 0 - 5.7-10.7 HB2 LEU 68 - H LEU 365 far 0 85 0 - 6.0-15.1 QB GLU 85 - H LEU 365 far 0 81 0 - 7.4-14.4 HB2 GLU 60 - H LEU 65 far 0 87 0 - 7.7-11.4 QG GLU 53 - H LEU 65 far 0 98 0 - 8.9-14.1 QB GLU 85 - H LEU 65 far 0 81 0 - 9.2-15.7 HB2 GLU 60 - H LEU 365 far 0 87 0 - 9.3-13.0 QB GLN 71 - H LEU 65 far 0 100 0 - 9.4-14.1 QB GLN 71 - H LEU 365 far 0 100 0 - 9.9-15.9 Violated in 17 structures by 0.54 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 2.1-3.8 4.0=82, 1.8/930=81, 3.0/935=60, 3.1/937=35...(22) HB3 LEU 65 - H LEU 365 far 12 100 13 - 1.9-8.1 HB3 LEU 89 - H LEU 365 far 0 87 0 - 7.1-12.4 HB3 LEU 89 - H LEU 65 far 0 87 0 - 8.7-13.4 HB3 LEU 86 - H LEU 365 far 0 95 0 - 9.3-16.1 Violated in 2 structures by 0.01 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.87 A increased from 4.10 A): 1 out of 4 assignments used, quality = 0.85: QB ALA 63 + H LEU 65 OK 85 100 85 100 4.1-5.4 1697/201=87, 2.9/202=73, 1698=63, 2326/2340=51...(19) QB ALA 63 - H LEU 365 poor 16 100 50 32 2.8-9.8 1698=11, 7.8/936=8, 7.8/937=8, 8.9/2393=5...(6) HG3 ARG 70 - H LEU 365 far 0 81 0 - 6.0-15.3 HG3 ARG 70 - H LEU 65 far 0 81 0 - 7.2-12.4 Violated in 3 structures by 0.06 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.59: HG LEU 65 + H LEU 65 OK 59 100 60 99 1.5-4.6 3.0/930=55, 3.0/933=51, 2.1/937=39, 4.8=38...(18) HG LEU 65 - H LEU 365 poor 20 100 20 - 3.2-8.4 QD2 LEU 68 - H LEU 365 far 0 99 0 - 5.8-13.8 QD2 LEU 68 - H LEU 65 far 0 99 0 - 6.0-9.4 QD2 LEU 87 - H LEU 365 far 0 73 0 - 6.5-9.8 QD2 LEU 87 - H LEU 65 far 0 73 0 - 6.6-9.9 Violated in 11 structures by 0.47 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 4.28 A increased from 3.81 A): 2 out of 10 assignments used, quality = 0.99: QD1 LEU 65 + H LEU 65 OK 97 100 98 100 2.1-4.4 2.1/935=88, 4.7=77, 3.1/930=74, 3.1/933=70...(22) QD1 LEU 65 + H LEU 365 OK 51 100 53 97 2.5-5.9 2400=31, 2431/6.3=28, 2427/6.2=27, 2.1/937=25...(21) QD2 LEU 89 - H LEU 365 far 0 81 0 - 7.0-11.6 QD1 LEU 87 - H LEU 365 far 0 85 0 - 7.3-11.0 QD1 LEU 87 - H LEU 65 far 0 85 0 - 7.7-11.0 QD1 LEU 84 - H LEU 365 far 0 85 0 - 7.9-13.0 QD2 LEU 89 - H LEU 65 far 0 81 0 - 8.1-11.0 QD1 LEU 84 - H LEU 65 far 0 85 0 - 9.2-13.5 QD2 LEU 45 - H LEU 365 far 0 60 0 - 9.5-17.0 QD2 LEU 45 - H LEU 65 far 0 60 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 1.1-3.7 2.1/935=80, 3.1/930=65, 3.1/933=60, 4.7=59...(17) QD2 LEU 65 + H LEU 365 OK 46 100 50 92 1.2-6.4 2408=26, 2.1/936=22, 8295/6.8=19, 8298/2.9=18...(20) HG2 ARG 44 - H LEU 65 far 0 97 0 - 5.8-14.0 HG2 ARG 44 - H LEU 365 far 0 97 0 - 7.5-14.2 Violated in 0 structures by 0.00 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.50 A increased from 5.06 A): 1 out of 6 assignments used, quality = 0.74: QD2 LEU 62 + H LEU 65 OK 74 99 75 100 3.7-6.3 2315=94, 3.9/203=72, 5.1/202=60, 948/4.6=59...(18) QD2 LEU 62 - H LEU 365 poor 20 99 20 - 4.3-7.7 HB3 ARG 44 - H LEU 365 far 0 90 0 - 7.2-14.6 HB3 ARG 44 - H LEU 65 far 0 90 0 - 8.2-14.5 QD1 LEU 73 - H LEU 365 far 0 100 0 - 8.9-13.8 QD1 LEU 73 - H LEU 65 far 0 100 0 - 9.8-13.8 Violated in 10 structures by 0.28 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.72 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 2.1-4.5 2340=90, 3.0/2348=84, 3.0/931=73, 2339/201=72...(16) HG2 GLN 64 - H LEU 365 far 0 90 0 - 5.6-10.0 HA ARG 44 - H LEU 365 far 0 76 0 - 7.1-14.4 HA ARG 44 - H LEU 65 far 0 76 0 - 7.4-11.9 HG2 GLN 71 - H LEU 65 far 0 100 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.57 A increased from 4.07 A): 2 out of 6 assignments used, quality = 0.85: HD2 ARG 66 + H ARG 66 OK 78 87 90 100 1.6-5.5 3.2/941=88, 2.5/942=61, 1.8/2439=54, 2441=46...(14) HD2 ARG 66 + H ARG 366 OK 32 87 40 92 1.5-9.9 2.5/942=23, 1.8/2439=20, 2441=20, 3.2/2447=16...(21) HB3 PHE 92 - H ARG 66 far 0 83 0 - 5.6-13.1 HB3 PHE 92 - H ARG 366 far 0 83 0 - 5.6-9.9 HB2 CYS 49 - H ARG 366 far 0 97 0 - 8.7-17.9 HB2 CYS 49 - H ARG 66 far 0 97 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 6 assignments used, quality = 0.89: QB ARG 66 + H ARG 66 OK 89 98 98 93 2.0-3.0 3.3=69, 2.1/942=29, 3.8/210=26, 3.2/940=17...(12) QB ARG 66 - H ARG 366 far 17 98 18 - 1.0-7.9 QB ALA 61 - H ARG 66 far 0 76 0 - 5.5-7.3 QB ALA 61 - H ARG 366 far 0 76 0 - 5.8-9.5 HB2 LYS 80 - H ARG 366 far 0 100 0 - 7.5-20.0 HB2 LYS 80 - H ARG 66 far 0 100 0 - 9.3-18.6 Violated in 3 structures by 0.01 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.83 A increased from 3.60 A): 2 out of 10 assignments used, quality = 0.94: QG ARG 66 + H ARG 66 OK 91 99 93 100 1.3-4.0 2.1/941=89, 4.3=71, 4.5/210=39, 2.5/940=35...(16) QG ARG 66 + H ARG 366 OK 34 99 38 93 0.7-7.6 8295/5.0=25, 2443=20, 8283/5.0=17, 2417/2.9=16...(23) QB ALA 95 - H ARG 366 far 0 60 0 - 6.9-11.3 QB ALA 43 - H ARG 366 far 0 68 0 - 7.0-13.8 QB ALA 95 - H ARG 66 far 0 60 0 - 8.0-11.7 QB ALA 43 - H ARG 66 far 0 68 0 - 8.3-11.2 QG ARG 74 - H ARG 366 far 0 100 0 - 8.9-16.0 QG ARG 74 - H ARG 66 far 0 100 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 2 out of 8 assignments used, quality = 0.95: HB3 LEU 65 + H ARG 66 OK 94 100 95 99 1.5-4.1 4.2=79, 933/4.6=40, 3.1/946=33, 3.1/947=30...(15) HB3 LEU 65 + H ARG 366 OK 25 100 30 85 1.6-8.3 ~2431=24, ~2427=22, 3.1/946=19, 3.1/947=14...(17) HB3 LEU 89 - H ARG 366 far 0 87 0 - 6.6-12.0 HB3 LEU 89 - H ARG 66 far 0 87 0 - 7.2-12.0 HB3 LEU 86 - H ARG 366 far 0 95 0 - 7.8-14.2 HB3 LEU 86 - H ARG 66 far 0 95 0 - 8.3-15.0 Violated in 1 structures by 0.01 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.27: QG2 VAL 88 + H ARG 366 OK 27 100 28 99 1.6-7.1 3162=80, 3145/3.1=68, 2.1/945=52, ~2430=32...(8) QG2 VAL 88 - H ARG 66 far 15 100 15 - 2.3-6.5 Violated in 14 structures by 0.99 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 8 assignments used, quality = 0.51: QG1 VAL 88 + H ARG 366 OK 51 98 53 100 1.7-6.5 2.1/944=71, 2767=62, 2426/3.1=55, 2430/2.9=53...(14) QG1 VAL 88 - H ARG 66 poor 17 98 28 63 3.3-5.5 2767=21, 2364/4.2=16, 2412/4.3=14, 2365/4.2=13...(8) QD2 LEU 86 - H ARG 366 far 0 68 0 - 6.0-10.6 QD2 LEU 86 - H ARG 66 far 0 68 0 - 6.7-11.3 QD1 LEU 93 - H ARG 366 far 0 85 0 - 7.9-12.8 QD1 LEU 93 - H ARG 66 far 0 85 0 - 8.8-13.1 Violated in 8 structures by 0.73 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 2 out of 12 assignments used, quality = 0.92: QD1 LEU 65 + H ARG 66 OK 84 100 85 99 1.5-4.9 4.9=63, 3.1/943=50, 2.1/947=41, 8282/2767=39...(18) QD1 LEU 65 + H ARG 366 OK 49 100 50 99 1.4-6.4 2431/2.9=64, 2427/3.1=55, 8283/4.3=25, 2.1/947=20...(23) QD1 LEU 87 - H ARG 66 far 0 85 0 - 5.2-10.1 QD2 LEU 89 - H ARG 366 far 0 81 0 - 5.3-12.0 QD1 LEU 87 - H ARG 366 far 0 85 0 - 5.4-9.0 QD1 LEU 84 - H ARG 366 far 0 85 0 - 6.1-11.7 QD2 LEU 89 - H ARG 66 far 0 81 0 - 6.3-10.3 QD1 LEU 84 - H ARG 66 far 0 85 0 - 6.6-10.1 QD2 LEU 45 - H ARG 66 far 0 60 0 - 9.6-15.0 QD2 LEU 45 - H ARG 366 far 0 60 0 - 9.9-16.8 Violated in 2 structures by 0.02 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 3.2-4.6 4.9=88, 793/3.6=60, 3.1/943=60, 2.1/946=54...(15) QD2 LEU 65 + H ARG 366 OK 47 100 48 99 1.2-7.2 8295/4.3=60, ~2431=49, ~2427=44, 2.1/946=31...(24) HG2 ARG 44 - H ARG 66 far 0 100 0 - 4.8-14.0 HG2 ARG 44 - H ARG 366 far 0 100 0 - 7.3-13.1 Violated in 0 structures by 0.00 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 1 out of 8 assignments used, quality = 0.20: QD2 LEU 62 + H ARG 66 OK 20 93 23 95 3.8-6.8 938/4.6=44, 2375/5.0=32, 2262/2767=30, 8281/4.9=30...(9) QD2 LEU 62 - H ARG 366 far 2 93 3 - 4.9-8.5 QD1 LEU 73 - H ARG 366 far 0 98 0 - 6.8-11.6 HB3 ARG 44 - H ARG 66 far 0 76 0 - 6.9-13.2 HB3 ARG 44 - H ARG 366 far 0 76 0 - 7.2-13.5 QD1 LEU 73 - H ARG 66 far 0 98 0 - 7.5-11.5 Violated in 17 structures by 1.11 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 0 out of 8 assignments used, quality = 0.00: HD2 ARG 66 + H GLU 67 poor 20 89 23 - 2.2-6.6 HD2 ARG 66 + H GLU 367 far 16 89 18 - 3.2-11.3 HA CYS 69 + H GLU 367 far 12 97 13 - 3.7-11.6 HA CYS 69 + H GLU 67 far 5 97 5 - 4.7-7.0 HB2 CYS 49 + H GLU 367 far 0 71 0 - 7.1-17.5 HB2 PHE 92 + H GLU 67 far 0 100 0 - 7.4-16.3 HB2 PHE 92 + H GLU 367 far 0 100 0 - 7.6-13.1 HB2 CYS 49 + H GLU 67 far 0 71 0 - 8.7-12.9 Violated in 5 structures by 0.07 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.90 A increased from 3.67 A): 1 out of 4 assignments used, quality = 0.95: HG2 GLU 67 + H GLU 67 OK 95 100 95 100 1.4-4.4 2472=87, 2.5/951=81, 1.8/2468=66, 2477/217=38...(12) HG2 GLU 67 - H GLU 367 far 5 100 5 - 3.5-9.9 HG3 GLU 60 - H GLU 367 far 0 81 0 - 9.9-16.4 HG3 GLU 60 - H GLU 67 far 0 81 0 - 10.0-14.7 Violated in 1 structures by 0.02 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 3.08 A increased from 2.90 A): 1 out of 13 assignments used, quality = 0.97: QB GLU 67 + H GLU 67 OK 97 100 98 99 2.0-3.1 2479=91, 2.5/950=40, 2.5/2468=35, 4.0/217=29...(14) QB GLU 67 - H GLU 367 far 5 100 5 - 2.7-8.9 QG GLU 90 - H GLU 67 far 0 89 0 - 3.4-15.1 HB3 GLN 64 - H GLU 367 far 0 87 0 - 3.6-12.0 QG GLU 90 - H GLU 367 far 0 89 0 - 4.0-14.5 HB3 GLN 64 - H GLU 67 far 0 87 0 - 4.5-8.3 QB GLN 71 - H GLU 67 far 0 87 0 - 5.8-9.0 QB GLN 71 - H GLU 367 far 0 87 0 - 6.7-13.3 QB GLU 85 - H GLU 367 far 0 100 0 - 7.7-14.2 HB2 PRO 112 - H GLU 367 far 0 71 0 - 9.0-13.4 HG3 MET 83 - H GLU 367 far 0 65 0 - 9.0-15.3 QB GLU 85 - H GLU 67 far 0 100 0 - 9.3-15.5 HB2 PRO 112 - H GLU 67 far 0 71 0 - 9.9-14.1 Violated in 1 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.95 A increased from 3.33 A): 2 out of 6 assignments used, quality = 0.99: QB ARG 66 + H GLU 67 OK 98 98 100 100 2.2-4.0 3.8=100 QB ARG 66 + H GLU 367 OK 23 98 33 71 2.0-8.6 2437=18, 185/3.6=15, 2427/7.5=14, 3.2/2434=13...(10) QB ALA 61 - H GLU 367 far 0 76 0 - 6.1-10.4 QB ALA 61 - H GLU 67 far 0 76 0 - 6.2-9.6 HB2 LYS 80 - H GLU 367 far 0 100 0 - 7.4-19.2 HB2 LYS 80 - H GLU 67 far 0 100 0 - 8.9-19.5 Violated in 2 structures by 0.00 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.62 A increased from 4.11 A): 2 out of 8 assignments used, quality = 0.92: QG ARG 66 + H GLU 67 OK 90 92 98 100 2.6-4.6 4.5=100 QG ARG 66 + H GLU 367 OK 25 92 30 91 2.2-8.8 2459/2468=46, 2.5/2434=21, 2.5/2436=19, 2417/3.6=19...(13) QB ALA 63 - H GLU 67 far 0 65 0 - 5.1-8.7 QB ALA 63 - H GLU 367 far 0 65 0 - 5.4-12.5 QG ARG 74 - H GLU 367 far 0 97 0 - 7.4-15.0 QG ARG 74 - H GLU 67 far 0 97 0 - 9.2-14.5 Violated in 0 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 5.20 A increased from 4.89 A): 1 out of 7 assignments used, quality = 0.92: HB3 LEU 65 + H GLU 67 OK 92 98 95 99 3.7-5.3 4.2/210=74, 2381=34, 1.8/2383=33, 3.1/957=32...(12) HB3 LEU 65 - H GLU 367 poor 17 98 23 77 1.8-9.1 3.1/957=30, 943/4.6=14, 179/7.5=12, 180/7.5=11...(13) HB3 LEU 89 - H GLU 367 far 0 71 0 - 8.2-14.2 HB3 LEU 86 - H GLU 67 far 0 83 0 - 8.6-16.5 HB3 LEU 86 - H GLU 367 far 0 83 0 - 8.6-16.4 Violated in 1 structures by 0.01 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 3.96 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 1 out of 8 assignments used, quality = 0.25: QD2 LEU 68 + H GLU 67 OK 25 92 28 99 4.1-6.6 2463/951=60, 4.5/217=56, 2451/2468=37, 196/5.8=37...(11) HG LEU 65 - H GLU 67 poor 20 99 20 - 3.6-6.8 HG LEU 65 - H GLU 367 far 15 99 15 - 2.7-10.0 QD2 LEU 87 - H GLU 367 far 9 89 10 - 3.6-8.0 QD2 LEU 68 - H GLU 367 far 5 92 5 - 2.6-11.7 QD2 LEU 87 - H GLU 67 far 2 89 3 - 4.0-9.0 Violated in 16 structures by 1.05 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.50 A increased from 5.20 A): 2 out of 12 assignments used, quality = 0.59: QD1 LEU 65 + H GLU 67 OK 37 100 38 99 3.6-6.5 4.9/210=71, 3.1/954=62, 7.6=37, 8283/4.5=32...(17) QD1 LEU 65 + H GLU 367 OK 35 100 35 100 3.0-8.0 2431/3.6=85, 2427/3.9=76, 8283/4.4=40, 946/4.6=26...(19) QD1 LEU 87 - H GLU 367 far 4 85 5 - 4.9-10.2 QD1 LEU 87 - H GLU 67 far 2 85 3 - 5.2-10.6 QD1 LEU 84 - H GLU 367 far 0 85 0 - 5.6-11.3 QD1 LEU 84 - H GLU 67 far 0 85 0 - 7.3-10.7 QD2 LEU 89 - H GLU 367 far 0 81 0 - 7.7-13.8 QD2 LEU 45 - H GLU 367 far 0 60 0 - 8.1-16.5 QD2 LEU 45 - H GLU 67 far 0 60 0 - 8.6-12.9 QD2 LEU 89 - H GLU 67 far 0 81 0 - 8.9-12.4 Violated in 6 structures by 0.14 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.88: H CYS 69 + H LEU 68 OK 88 100 95 93 2.1-3.1 4.6=39, 2515/971=29, 2535/970=27, 2.9/967=24...(13) H CYS 69 - H LEU 368 far 0 100 0 - 3.6-10.3 H GLN 105 - H ALA 416 far 0 61 0 - 6.0-14.4 H GLU 60 - H ALA 116 far 0 62 0 - 6.3-13.3 H GLN 105 - H ALA 116 far 0 61 0 - 7.2-9.8 H GLU 60 - H ALA 416 far 0 62 0 - 7.6-9.4 Violated in 2 structures by 0.04 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.2-3.6 3.6=100 HA GLU 67 - H LEU 368 far 10 100 10 - 3.1-12.0 HA ALA 117 - H ALA 116 far 0 42 0 - 4.9-5.8 HA ALA 117 - H ALA 416 far 0 42 0 - 6.2-10.9 HA LEU 118 - H ALA 116 far 0 48 0 - 6.4-7.6 HA LEU 118 - H ALA 416 far 0 48 0 - 7.7-12.7 HA GLU 60 - H ALA 116 far 0 69 0 - 8.4-15.0 HA2 GLY 57 - H ALA 416 far 0 70 0 - 8.8-11.7 HA LEU 86 - H LEU 368 far 0 71 0 - 8.9-17.2 HA LEU 86 - H LEU 68 far 0 71 0 - 8.9-16.8 HA GLU 60 - H ALA 416 far 0 69 0 - 9.1-11.4 HA2 GLY 57 - H ALA 116 far 0 70 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 1 out of 14 assignments used, quality = 0.96: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.4-2.9 2.9=100 HA LEU 68 - H LEU 368 far 2 96 3 - 3.2-10.9 HA GLU 114 - H ALA 416 far 0 69 0 - 3.9-8.2 HA GLU 114 - H ALA 116 far 0 69 0 - 3.9-5.5 HA ALA 63 - H LEU 368 far 0 78 0 - 6.5-15.7 HD2 PRO 58 - H ALA 416 far 0 65 0 - 6.8-9.4 HA ALA 63 - H LEU 68 far 0 78 0 - 6.8-11.0 HA LEU 96 - H ALA 116 far 0 64 0 - 8.0-10.7 HA ALA 63 - H ALA 416 far 0 49 0 - 8.1-14.1 HA LEU 96 - H ALA 416 far 0 64 0 - 8.5-13.5 HD2 PRO 58 - H ALA 116 far 0 65 0 - 8.9-12.1 HA ALA 42 - H LEU 68 far 0 83 0 - 9.0-12.3 HA ALA 42 - H LEU 368 far 0 83 0 - 9.2-18.4 HA GLU 85 - H LEU 368 far 0 99 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.76 A increased from 3.54 A): 1 out of 8 assignments used, quality = 0.91: H GLU 67 + H LEU 68 OK 91 100 93 99 2.1-3.9 217=85, 3.3/973=63, 956/4.5=31, 199/959=30...(12) QE PHE 47 - H LEU 368 poor 17 73 23 - 2.6-10.2 QE PHE 47 - H LEU 68 far 11 73 15 - 1.3-7.7 HZ2 TRP 72 - H LEU 368 far 9 63 15 - 3.0-13.8 H GLU 67 - H LEU 368 far 2 100 3 - 3.3-9.9 HH2 TRP 72 - H LEU 368 far 0 100 0 - 4.4-14.5 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 5.8-8.6 HH2 TRP 72 - H LEU 68 far 0 100 0 - 7.2-10.2 Violated in 3 structures by 0.01 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.97: QE PHE 92 + H ALA 116 OK 95 98 98 100 1.6-4.7 162/2.9=61, 1688/3.6=57, ~176=55, 3893/3.0=34...(18) QE PHE 92 + H ALA 416 OK 46 98 63 75 2.4-8.2 166/977=23, 162/2.9=22, 1688/3.6=16, 133=14...(12) Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 5.50 A increased from 4.73 A): 3 out of 11 assignments used, quality = 0.99: HE22 GLN 59 + H ALA 416 OK 91 99 93 100 3.0-5.7 856/2.9=93, ~850=75, ~1658=69, 3892/3.0=52...(10) QD PHE 92 + H ALA 116 OK 85 100 85 100 3.1-6.2 145/3.6=93, 2.2/964=59, ~162=49, ~3893=46...(13) QD PHE 92 + H ALA 416 OK 36 100 43 84 3.7-9.3 147/977=32, 2.2/964=29, ~1657=24, 145/1691=18...(12) HE22 GLN 59 - H ALA 116 poor 4 99 23 20 4.4-8.9 1687/3.6=13, 3.5/2219=6, 1687/1691=2 H PHE 50 - H LEU 368 far 0 40 0 - 6.7-15.1 H LEU 96 - H ALA 416 far 0 95 0 - 7.5-12.3 H LEU 96 - H ALA 116 far 0 95 0 - 7.6-11.4 H PHE 50 - H LEU 68 far 0 40 0 - 8.0-10.6 HE22 GLN 107 - H ALA 116 far 0 78 0 - 8.3-10.4 HE22 GLN 107 - H ALA 416 far 0 78 0 - 9.0-15.4 QD PHE 92 - H LEU 368 far 0 71 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 1 out of 14 assignments used, quality = 0.95: HA ALA 116 + H ALA 116 OK 95 95 100 100 2.5-2.8 3.0=100 HA ALA 115 - H ALA 416 far 5 100 5 - 1.3-9.4 HA LEU 65 - H LEU 68 far 3 53 5 - 3.3-6.0 HA ALA 115 - H ALA 116 far 2 100 3 - 3.4-3.6 HA LEU 65 - H LEU 368 far 1 53 3 - 3.3-10.3 HA GLN 59 - H ALA 416 far 0 87 0 - 4.6-6.5 HA GLN 59 - H ALA 116 far 0 87 0 - 4.7-10.1 HA ALA 116 - H ALA 416 far 0 95 0 - 4.8-7.9 HA LEU 89 - H ALA 416 far 0 100 0 - 6.1-11.1 HA LEU 89 - H ALA 116 far 0 100 0 - 6.6-10.6 HA LEU 89 - H LEU 368 far 0 72 0 - 9.1-16.6 QA GLY 106 - H ALA 416 far 0 93 0 - 9.4-16.8 QA GLY 106 - H ALA 116 far 0 93 0 - 9.5-12.0 HA LEU 89 - H LEU 68 far 0 72 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.41 A increased from 5.09 A): 1 out of 11 assignments used, quality = 0.72: HA CYS 69 + H LEU 68 OK 72 78 93 100 4.6-5.4 2.9/959=97, 6.4=61, 6.3/971=50, 6.3/970=47...(8) HA CYS 69 - H LEU 368 far 14 78 18 - 4.6-12.2 HD2 ARG 66 - H LEU 368 far 10 100 10 - 3.4-13.9 HB2 PHE 92 - H ALA 116 far 5 69 8 - 5.1-8.4 HB2 PHE 92 - H ALA 416 far 2 69 3 - 5.3-12.3 HD2 ARG 66 - H LEU 68 far 0 100 0 - 5.6-9.7 HB2 CYS 49 - H LEU 368 far 0 95 0 - 6.4-16.2 HB2 CYS 49 - H LEU 68 far 0 95 0 - 7.2-11.5 HB2 PHE 92 - H LEU 368 far 0 99 0 - 8.9-15.2 HD2 ARG 66 - H ALA 416 far 0 71 0 - 9.3-16.9 HB2 PHE 92 - H LEU 68 far 0 99 0 - 9.6-18.1 Violated in 3 structures by 0.07 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 4.22 A increased from 3.55 A): 1 out of 12 assignments used, quality = 0.90: QD2 LEU 68 + H LEU 68 OK 90 100 90 100 1.6-4.3 2.1/971=83, 4.5=80, 196/2.9=72, 2.1/2528=60...(11) QD2 LEU 68 - H LEU 368 far 5 100 5 - 3.8-11.4 QG2 VAL 119 - H ALA 116 far 5 65 8 - 3.8-6.6 QD2 LEU 87 - H LEU 68 far 2 60 3 - 3.9-9.7 QD2 LEU 87 - H LEU 368 far 2 60 3 - 4.3-10.0 HG LEU 65 - H LEU 368 far 0 99 0 - 5.0-11.9 HG LEU 65 - H LEU 68 far 0 99 0 - 5.9-8.7 QG2 VAL 119 - H ALA 416 far 0 65 0 - 6.2-9.6 HG LEU 65 - H ALA 116 far 0 70 0 - 9.4-14.0 HG LEU 65 - H ALA 416 far 0 70 0 - 9.7-13.0 Violated in 3 structures by 0.02 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.92: QD1 LEU 68 + H LEU 68 OK 92 99 93 100 1.4-3.9 2514=62, 2.1/970=58, 195/2.9=54, 2.1/2528=47...(13) QD1 LEU 68 - H LEU 368 far 2 99 3 - 3.1-11.4 Violated in 3 structures by 0.03 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.71 A increased from 3.49 A): 1 out of 18 assignments used, quality = 0.90: HB3 LEU 68 + H LEU 68 OK 90 90 100 100 2.1-3.6 3.7=100 HB2 ARG 44 - H LEU 368 far 5 60 8 - 3.2-13.7 HB2 ARG 44 - H LEU 68 far 5 60 8 - 3.5-10.0 HB3 LEU 68 - H LEU 368 far 2 90 3 - 3.4-12.0 QB ALA 117 - H ALA 116 far 0 68 0 - 4.0-4.7 HG3 ARG 70 - H LEU 368 far 0 100 0 - 4.0-13.2 QB ALA 117 - H ALA 416 far 0 68 0 - 4.8-8.9 HG3 ARG 70 - H LEU 68 far 0 100 0 - 5.2-8.7 HB2 LEU 96 - H ALA 416 far 0 64 0 - 6.2-13.0 HB2 LEU 96 - H ALA 116 far 0 64 0 - 6.6-9.6 QB ALA 63 - H LEU 368 far 0 87 0 - 6.7-14.5 QB ALA 63 - H LEU 68 far 0 87 0 - 6.9-10.1 QB ALA 63 - H ALA 416 far 0 56 0 - 7.0-12.1 QG ARG 108 - H ALA 416 far 0 72 0 - 7.7-16.5 QB ALA 63 - H ALA 116 far 0 56 0 - 8.6-13.2 QG ARG 108 - H ALA 116 far 0 72 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.11 A): 1 out of 21 assignments used, quality = 0.58: QB GLU 67 + H LEU 68 OK 58 73 93 85 1.6-3.3 4.0=46, 3.3/963=35, 2.5/2477=22, 2.5/2476=20...(7) QB GLU 67 - H LEU 368 far 6 73 8 - 2.2-10.5 QB GLN 59 - H ALA 416 far 0 65 0 - 3.2-7.1 QB GLU 114 - H ALA 416 far 0 59 0 - 3.4-8.5 QB GLU 114 - H ALA 116 far 0 59 0 - 3.9-5.9 HG2 PRO 109 - H ALA 416 far 0 69 0 - 4.0-12.4 QB GLN 59 - H ALA 116 far 0 65 0 - 4.2-10.6 HB2 PRO 112 - H ALA 416 far 0 72 0 - 4.3-10.7 HG2 PRO 109 - H ALA 116 far 0 69 0 - 4.3-8.6 HB3 PRO 58 - H ALA 416 far 0 48 0 - 4.5-6.5 HB2 LEU 118 - H ALA 116 far 0 48 0 - 4.6-6.7 HB2 LEU 118 - H ALA 416 far 0 48 0 - 5.0-11.6 HB2 PRO 112 - H ALA 116 far 0 72 0 - 5.3-8.4 QB GLN 105 - H ALA 416 far 0 72 0 - 6.1-14.4 HB3 PRO 58 - H ALA 116 far 0 48 0 - 7.1-9.2 QB GLN 105 - H ALA 116 far 0 72 0 - 7.9-10.5 QB PRO 75 - H LEU 368 far 0 98 0 - 8.2-16.1 HB2 GLU 60 - H ALA 116 far 0 38 0 - 9.0-15.4 QB PRO 75 - H LEU 68 far 0 98 0 - 9.1-15.1 HG3 PRO 97 - H ALA 116 far 0 72 0 - 9.5-12.6 HB2 GLU 60 - H ALA 416 far 0 38 0 - 9.9-11.9 Violated in 2 structures by 0.03 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 0 out of 20 assignments used, quality = 0.00: HB3 GLU 113 + H ALA 416 poor 15 36 43 - 1.5-10.7 HB2 LEU 93 + H ALA 416 far 4 58 8 - 3.4-10.3 HB2 LEU 93 + H ALA 116 far 3 58 5 - 3.7-8.2 HB2 LEU 65 + H LEU 368 far 2 100 3 - 2.6-11.3 HG LEU 118 + H ALA 116 far 2 64 3 - 3.8-7.1 QB ARG 46 + H LEU 68 far 0 76 0 - 4.2-9.9 HB3 GLU 113 + H ALA 116 far 0 36 0 - 4.2-7.1 HB VAL 104 + H ALA 116 far 0 56 0 - 4.5-7.8 HB2 LEU 65 + H LEU 68 far 0 100 0 - 5.0-8.4 HG LEU 118 + H ALA 416 far 0 64 0 - 5.1-12.1 HB VAL 104 + H ALA 416 far 0 56 0 - 5.7-12.2 HB3 GLN 101 + H ALA 416 far 0 72 0 - 7.5-15.6 QB ARG 46 + H LEU 368 far 0 76 0 - 8.4-13.7 HB3 GLN 101 + H ALA 116 far 0 72 0 - 8.6-12.2 HB3 GLU 81 + H LEU 368 far 0 99 0 - 8.8-19.2 HB2 ARG 74 + H LEU 68 far 0 68 0 - 9.0-14.5 HB2 LEU 65 + H ALA 416 far 0 72 0 - 9.0-13.4 QB ARG 123 + H ALA 116 far 0 42 0 - 9.2-12.5 HG LEU 122 + H ALA 116 far 0 64 0 - 9.7-12.8 HB2 ARG 74 + H LEU 368 far 0 68 0 - 9.7-16.0 Violated in 3 structures by 0.02 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 4.54 A increased from 3.82 A): 1 out of 18 assignments used, quality = 0.55: HA GLU 113 + H ALA 116 OK 55 65 85 99 3.2-4.9 1623/2.9=74, 575/533=67, 3824=38, 2.9/634=33...(13) HA GLU 113 - H ALA 416 poor 17 65 43 62 1.6-8.9 567/565=17, 2.9/634=15, 3824=13, 3836/977=9...(10) HA ARG 66 - H LEU 68 poor 9 44 20 - 3.4-6.0 HA ARG 66 - H LEU 368 far 2 44 5 - 4.4-10.1 HD3 PRO 112 - H ALA 416 far 2 85 3 - 4.6-10.7 HA VAL 104 - H ALA 116 far 0 63 0 - 6.6-8.3 HA ARG 48 - H LEU 68 far 0 68 0 - 6.8-10.3 HA ARG 48 - H LEU 368 far 0 68 0 - 6.9-15.4 HD3 PRO 112 - H ALA 116 far 0 85 0 - 6.9-9.6 HA2 GLY 110 - H ALA 416 far 0 99 0 - 7.0-13.7 HD3 PRO 58 - H ALA 416 far 0 97 0 - 7.0-9.7 HA VAL 104 - H ALA 416 far 0 63 0 - 7.9-13.9 HA2 GLY 110 - H ALA 116 far 0 99 0 - 8.1-11.4 QA GLY 128 - H ALA 116 far 0 95 0 - 8.1-22.6 HD3 PRO 58 - H ALA 116 far 0 97 0 - 8.2-12.0 HA GLU 81 - H LEU 368 far 0 69 0 - 8.5-18.0 HD2 PRO 97 - H ALA 116 far 0 99 0 - 9.5-12.3 QA GLY 128 - H ALA 416 far 0 95 0 - 9.8-25.9 Violated in 3 structures by 0.05 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 1 out of 21 assignments used, quality = 0.40: QB GLU 67 + H LEU 68 OK 40 46 100 88 1.6-3.3 4.0=58, 3.3/217=29, 2.5/2476=23, 2.5/2477=21...(7) QB GLU 67 - H LEU 368 far 5 46 10 - 2.2-10.5 QB GLN 59 - H ALA 416 far 2 96 3 - 3.2-7.1 QB GLU 114 - H ALA 416 far 2 90 3 - 3.4-8.5 QB GLU 114 - H ALA 116 far 0 90 0 - 3.9-5.9 HG2 PRO 109 - H ALA 416 far 0 99 0 - 4.0-12.4 QB GLN 59 - H ALA 116 far 0 96 0 - 4.2-10.6 HB2 PRO 112 - H ALA 416 far 0 100 0 - 4.3-10.7 HG2 PRO 109 - H ALA 116 far 0 99 0 - 4.3-8.6 HB3 PRO 58 - H ALA 416 far 0 76 0 - 4.5-6.5 HB2 LEU 118 - H ALA 116 far 0 76 0 - 4.6-6.7 HB2 LEU 118 - H ALA 416 far 0 76 0 - 5.0-11.6 HB2 PRO 112 - H ALA 116 far 0 100 0 - 5.3-8.4 QB GLN 105 - H ALA 416 far 0 100 0 - 6.1-14.4 HB3 PRO 58 - H ALA 116 far 0 76 0 - 7.1-9.2 QB GLN 105 - H ALA 116 far 0 100 0 - 7.9-10.5 QB PRO 75 - H LEU 368 far 0 68 0 - 8.2-16.1 HB2 GLU 60 - H ALA 116 far 0 63 0 - 9.0-15.4 QB PRO 75 - H LEU 68 far 0 68 0 - 9.1-15.1 HG3 PRO 97 - H ALA 116 far 0 100 0 - 9.5-12.6 HB2 GLU 60 - H ALA 416 far 0 63 0 - 9.9-11.9 Violated in 1 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 1 out of 10 assignments used, quality = 0.47: QD2 LEU 62 + H ALA 416 OK 47 100 48 100 2.1-6.8 8208/2.9=88, 1678/3.6=64, 2.1/978=52, 3886/3.0=51...(17) HB3 ARG 44 - H LEU 368 poor 16 62 25 - 3.0-13.4 HB3 ARG 44 - H LEU 68 far 8 62 13 - 3.6-9.4 QD2 LEU 62 - H ALA 116 far 7 100 8 - 3.3-7.8 QD1 LEU 73 - H LEU 368 far 0 72 0 - 7.0-13.0 QD1 LEU 73 - H LEU 68 far 0 72 0 - 7.4-11.2 QD2 LEU 62 - H LEU 68 far 0 71 0 - 7.5-11.4 QD2 LEU 62 - H LEU 368 far 0 71 0 - 8.3-12.9 Violated in 9 structures by 0.65 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.52: QD1 LEU 62 + H ALA 416 OK 38 96 40 100 3.0-7.3 2.1/977=67, 1619/2.9=65, 3885/3.0=60, 1299/533=50...(16) QD1 LEU 62 + H ALA 116 OK 22 96 35 67 2.5-8.4 2305=28, 8301/2.9=22, 3837/3824=10, 1274/544=9...(11) QD1 LEU 62 - H LEU 68 far 0 65 0 - 8.4-12.6 QD1 LEU 62 - H LEU 368 far 0 65 0 - 9.4-14.4 Violated in 5 structures by 0.09 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 0 out of 16 assignments used, quality = 0.00: QD2 LEU 89 + H ALA 416 far 2 90 3 - 4.1-9.9 QD1 LEU 65 + H LEU 368 far 2 72 3 - 4.0-9.7 QD1 LEU 65 + H LEU 68 far 2 72 3 - 4.4-8.5 QD2 LEU 89 + H ALA 116 far 0 90 0 - 4.8-9.6 QD1 LEU 87 + H LEU 368 far 0 62 0 - 5.3-12.3 QD1 LEU 87 + H LEU 68 far 0 62 0 - 6.0-10.7 QD1 LEU 84 + H LEU 368 far 0 62 0 - 6.5-12.4 QD1 LEU 65 + H ALA 116 far 0 100 0 - 6.6-10.1 QD1 LEU 65 + H ALA 416 far 0 100 0 - 7.1-10.3 QD2 LEU 45 + H LEU 368 far 0 46 0 - 7.2-16.2 QD1 LEU 84 + H LEU 68 far 0 62 0 - 7.4-11.3 QD2 LEU 45 + H LEU 68 far 0 46 0 - 7.9-11.0 QD2 LEU 89 + H LEU 368 far 0 59 0 - 9.0-16.0 QD2 LEU 89 + H LEU 68 far 0 59 0 - 9.5-15.0 Violated in 18 structures by 0.76 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 4.36 A increased from 3.87 A): 1 out of 12 assignments used, quality = 0.66: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 1.6-4.3 4.5=88, 196/2.9=73, 2.1/2514=61, 2.1/2528=51...(11) QG2 VAL 119 - H ALA 116 far 7 100 8 - 3.8-6.6 QD2 LEU 68 - H LEU 368 far 7 66 10 - 3.8-11.4 QD2 LEU 87 - H LEU 68 far 1 51 3 - 3.9-9.7 QD2 LEU 87 - H LEU 368 far 1 51 3 - 4.3-10.0 HG LEU 65 - H LEU 368 far 0 72 0 - 5.0-11.9 HG LEU 65 - H LEU 68 far 0 72 0 - 5.9-8.7 QG2 VAL 119 - H ALA 416 far 0 100 0 - 6.2-9.6 HG LEU 65 - H ALA 116 far 0 100 0 - 9.4-14.0 HG LEU 65 - H ALA 416 far 0 100 0 - 9.7-13.0 Violated in 2 structures by 0.01 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.2 2.9=100 QB ALA 116 - H ALA 416 far 10 100 10 - 2.1-7.3 HG3 GLN 91 - H LEU 368 far 0 38 0 - 5.2-13.1 HG3 GLN 91 - H LEU 68 far 0 38 0 - 5.7-14.4 HB2 LEU 73 - H LEU 68 far 0 70 0 - 7.4-11.9 HB2 LEU 73 - H LEU 368 far 0 70 0 - 7.8-13.2 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 1 out of 10 assignments used, quality = 0.97: QB ALA 115 + H ALA 116 OK 97 100 100 97 1.8-2.8 3.6=76, 2.9/630=50, 1295/533=25, 4.6/1662=25...(13) QB ALA 115 - H ALA 416 poor 18 100 48 39 1.5-7.2 1691=15, 1690/565=7, 1688/964=6, ~1285=4...(11) HG LEU 62 - H ALA 416 far 0 99 0 - 3.8-9.6 HG LEU 62 - H ALA 116 far 0 99 0 - 4.5-11.0 HB3 LEU 45 - H LEU 68 far 0 66 0 - 8.1-11.7 HG LEU 62 - H LEU 368 far 0 69 0 - 9.3-15.1 HB3 LEU 45 - H LEU 368 far 0 66 0 - 9.5-17.8 HG LEU 62 - H LEU 68 far 0 69 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 1 out of 19 assignments used, quality = 0.68: HB3 LEU 68 + H LEU 68 OK 68 68 100 100 2.1-3.6 3.7=100 HB2 ARG 44 - H LEU 368 far 4 49 8 - 3.2-13.7 HB2 ARG 44 - H LEU 68 far 4 49 8 - 3.5-10.0 HB3 LEU 68 - H LEU 368 far 2 68 3 - 3.4-12.0 QB ALA 117 - H ALA 116 far 0 100 0 - 4.0-4.7 HG3 ARG 70 - H LEU 368 far 0 71 0 - 4.0-13.2 QB ALA 117 - H ALA 416 far 0 100 0 - 4.8-8.9 HG3 ARG 70 - H LEU 68 far 0 71 0 - 5.2-8.7 HB2 LEU 96 - H ALA 416 far 0 83 0 - 6.2-13.0 HB2 LEU 96 - H ALA 116 far 0 83 0 - 6.6-9.6 QB ALA 63 - H LEU 368 far 0 44 0 - 6.7-14.5 QB ALA 63 - H LEU 68 far 0 44 0 - 6.9-10.1 QB ALA 63 - H ALA 416 far 0 71 0 - 7.0-12.1 QG ARG 108 - H ALA 416 far 0 100 0 - 7.7-16.5 HB3 LYS 80 - H LEU 368 far 0 42 0 - 8.5-21.7 QB ALA 63 - H ALA 116 far 0 71 0 - 8.6-13.2 QG ARG 108 - H ALA 116 far 0 100 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 8 assignments used, quality = 0.93: HB2 CYS 69 + H CYS 69 OK 93 96 100 97 2.1-3.6 1.8/986=73, 2552=70, 4.7/198=29, 2546/8158=21...(7) HB2 CYS 69 - H CYS 369 far 12 96 13 - 2.7-8.9 HD3 ARG 44 - H CYS 69 poor 7 85 40 20 1.9-9.6 2498/2515=6, 1799/4.1=6, 203/2.9=5, 209/986=2 HD3 ARG 44 - H CYS 369 far 0 85 0 - 4.0-9.1 HG2 MET 83 - H CYS 69 far 0 99 0 - 8.0-14.2 HG2 MET 83 - H CYS 369 far 0 99 0 - 8.7-13.9 HB3 PHE 50 - H CYS 69 far 0 71 0 - 8.9-11.5 HB3 PHE 50 - H CYS 369 far 0 71 0 - 9.3-13.7 Violated in 1 structures by 0.00 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.91: HB3 CYS 69 + H CYS 69 OK 91 99 95 96 2.1-3.7 2545=72, 1.8/984=67, 4.7/198=29, 2541/8158=24...(7) HB3 CYS 69 - H CYS 369 far 2 99 3 - 2.9-9.4 Violated in 5 structures by 0.02 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 4.45 A increased from 3.75 A): 2 out of 13 assignments used, quality = 0.90: QB GLU 67 + H CYS 69 OK 76 97 80 98 3.8-5.4 4.0/959=65, 3.3/199=45, 2463/4.7=40, 5.3/8158=36...(11) HB2 LEU 68 + H CYS 69 OK 57 57 100 100 2.1-4.4 4.1=100 QB GLU 67 - H CYS 369 far 17 97 18 - 2.4-10.9 QB GLN 71 - H CYS 69 poor 16 99 23 71 3.9-7.1 5.9/198=34, 275/7.8=19, 7.8/986=18, 7.8/2552=18...(6) QG GLU 90 - H CYS 69 far 12 99 13 - 3.9-15.5 QG GLU 90 - H CYS 369 far 5 99 5 - 3.9-15.1 HB2 LEU 68 - H CYS 369 far 1 57 3 - 2.9-11.4 QB GLN 71 - H CYS 369 far 0 99 0 - 4.8-11.0 HB3 GLN 64 - H CYS 69 far 0 99 0 - 7.4-11.3 HB3 GLN 64 - H CYS 369 far 0 99 0 - 7.6-14.5 HG3 MET 83 - H CYS 69 far 0 89 0 - 8.4-13.7 HG3 MET 83 - H CYS 369 far 0 89 0 - 8.6-13.9 QB GLU 85 - H CYS 369 far 0 97 0 - 9.3-14.5 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 4 assignments used, quality = 0.90: HD3 ARG 70 + H ARG 70 OK 68 78 88 100 1.5-5.1 3.2/989=70, 3.0/2607=54, 1.8/2599=53, 3.0/2603=46...(14) HA CYS 69 + H ARG 70 OK 68 68 100 100 2.3-3.6 3.5=100 HD3 ARG 70 - H ARG 370 far 14 78 18 - 2.0-8.5 HA CYS 69 - H ARG 370 lone 3 68 30 13 1.8-8.6 2538/195=5, 3.0/2544=3, 3.0/2551=3, 2539=1 Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 10 assignments used, quality = 0.86: QB ARG 70 + H ARG 70 OK 86 89 98 99 2.1-3.2 3.3=88, 2.5/2607=35, 276/222=34, 2.5/2603=28...(15) QB ARG 70 - H ARG 370 far 16 89 18 - 0.7-8.0 QG PRO 75 - H ARG 370 far 2 98 3 - 3.0-11.2 QG PRO 75 - H ARG 70 far 0 98 0 - 4.1-9.5 QB GLU 76 - H ARG 370 far 0 100 0 - 6.2-13.3 QB GLU 76 - H ARG 70 far 0 100 0 - 6.7-12.5 HB2 GLU 81 - H ARG 70 far 0 87 0 - 6.9-14.8 HB2 GLU 81 - H ARG 370 far 0 87 0 - 7.7-15.7 QB GLN 82 - H ARG 370 far 0 100 0 - 8.4-15.0 QB GLN 82 - H ARG 70 far 0 100 0 - 9.7-14.6 Violated in 3 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 1 out of 10 assignments used, quality = 0.31: ?HB3 LEU 73 + H ARG 70 OK 31 95 35 92 2.6-5.2 2556/3.5=56, 277/222=44, 2573/3.3=43, 209/136=25...(6) QD1 LEU 87 - H ARG 370 far 15 100 15 - 1.9-8.2 QD1 LEU 84 - H ARG 370 far 15 100 15 - 2.7-8.1 ?HB3 LEU 73 - H ARG 370 far 14 95 15 - 2.5-7.3 QD1 LEU 87 - H ARG 70 far 10 100 10 - 3.2-7.9 QD1 LEU 84 - H ARG 70 far 5 100 5 - 3.8-7.0 QD1 LEU 65 - H ARG 370 far 0 95 0 - 5.5-10.5 QD1 LEU 65 - H ARG 70 far 0 95 0 - 6.6-10.2 QD2 LEU 89 - H ARG 370 far 0 100 0 - 8.2-15.1 QD2 LEU 89 - H ARG 70 far 0 100 0 - 8.5-13.9 Violated in 10 structures by 0.33 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 5.35 A increased from 4.51 A): 2 out of 4 assignments used, quality = 0.93: ?HB3 LEU 73 + H ARG 70 OK 90 100 93 97 2.6-5.2 2559/4.7=87, 208/136=58, 1904/3.0=41, 1897/4.9=16 ?HB3 LEU 73 + H ARG 370 OK 27 100 55 49 2.5-7.3 1904/3.0=23, 208/136=19, 208/136=8, 1897/5.0=6 QD2 LEU 68 - H ARG 70 far 9 73 13 - 4.7-7.5 QD2 LEU 68 - H ARG 370 far 6 73 8 - 3.8-10.3 Violated in 0 structures by 0.00 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 5.22 A increased from 4.64 A): 1 out of 4 assignments used, quality = 0.87: ?HB3 LEU 73 + H ARG 70 OK 87 99 90 98 2.6-5.2 2557/4.7=86, 2554/3.5=83 QG2 VAL 88 - H ARG 370 far 10 100 10 - 3.6-10.4 QG2 VAL 88 - H ARG 70 far 5 100 5 - 4.9-10.1 ?HB3 LEU 73 - H ARG 370 lone 4 99 55 8 2.5-7.3 2557/2544=5, 2554/2539=2 Violated in 0 structures by 0.00 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 0 out of 4 assignments used, quality = 0.00: HB3 TRP 72 + H ARG 374 far 5 100 5 - 2.7-13.4 HB3 TRP 72 + H ARG 74 far 0 100 0 - 5.7-8.2 HD3 ARG 78 + H ARG 74 far 0 100 0 - 8.1-13.8 HD3 ARG 78 + H ARG 374 far 0 100 0 - 8.2-16.0 Violated in 20 structures by 1.53 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 4.37 A increased from 3.50 A): 2 out of 8 assignments used, quality = 0.72: HD3 PRO 75 + H ARG 74 OK 58 68 85 100 1.9-4.9 1.8/313=94, 4.8=76, 4.8/996=50, 5.6/292=28...(11) QD ARG 74 + H ARG 74 OK 34 98 35 99 3.6-5.5 3.2/996=72, 5.1=64, ~1265=48, 5.9/313=36...(15) HD3 PRO 75 - H ARG 374 poor 19 68 28 - 2.9-10.6 QD ARG 74 - H ARG 374 far 15 98 15 - 2.9-11.1 HD2 ARG 70 - H ARG 374 far 6 73 8 - 3.6-10.7 HD2 ARG 70 - H ARG 74 far 0 73 0 - 4.7-9.3 HD2 ARG 44 - H ARG 74 far 0 81 0 - 7.9-15.0 HD2 ARG 44 - H ARG 374 far 0 81 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 1 out of 10 assignments used, quality = 0.38: QB ARG 70 + H ARG 74 OK 38 89 45 94 2.7-6.0 2.5/3659=54, 2.5/2610=49, 2.5/2604=46, 2098=25...(8) QB ARG 70 - H ARG 374 poor 18 89 20 - 1.5-9.0 QG PRO 75 - H ARG 74 far 5 98 5 - 3.8-6.1 QG PRO 75 - H ARG 374 far 5 98 5 - 4.1-9.2 QB GLU 76 - H ARG 74 far 0 100 0 - 4.8-7.8 QB GLN 82 - H ARG 74 far 0 100 0 - 6.2-12.4 QB GLU 76 - H ARG 374 far 0 100 0 - 6.5-10.7 HB2 GLU 81 - H ARG 74 far 0 87 0 - 7.4-14.9 HB2 GLU 81 - H ARG 374 far 0 87 0 - 8.8-15.8 QB GLN 82 - H ARG 374 far 0 100 0 - 9.0-14.1 Violated in 11 structures by 0.57 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 1 out of 17 assignments used, quality = 0.43: HB3 ARG 74 + H ARG 74 OK 43 63 70 97 2.2-4.1 3.9=80, 4.8/313=33, ~1265=26, 4.8/2704=23...(12) QE MET 83 - H ARG 74 far 15 100 15 - 2.3-7.4 HB3 ARG 74 - H ARG 374 poor 13 63 20 - 1.4-10.5 HG2 ARG 70 - H ARG 74 far 11 71 15 - 3.1-7.7 ?HB3 LEU 73 - H ARG 374 poor 8 26 30 - 1.4-7.3 HG2 ARG 70 - H ARG 374 far 5 71 8 - 2.7-9.1 QB LEU 84 - H ARG 74 far 2 93 3 - 3.6-7.9 QB LEU 84 - H ARG 374 far 0 93 0 - 4.2-9.6 QE MET 83 - H ARG 374 far 0 100 0 - 4.7-8.9 QD LYS 80 - H ARG 74 far 0 63 0 - 6.4-9.1 QD LYS 80 - H ARG 374 far 0 63 0 - 7.1-13.7 HG2 ARG 78 - H ARG 374 far 0 100 0 - 8.0-15.6 HG2 ARG 78 - H ARG 74 far 0 100 0 - 8.0-12.7 HB3 GLU 41 - H ARG 374 far 0 68 0 - 8.3-17.8 HB3 GLU 41 - H ARG 74 far 0 68 0 - 9.9-13.8 HB2 LEU 86 - H ARG 374 far 0 100 0 - 9.9-16.1 Violated in 10 structures by 0.12 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 0 out of 8 assignments used, quality = 0.00: ?HB3 LEU 73 - H ARG 374 poor 14 56 25 - 1.4-7.3 ?HB3 LEU 73 - H ARG 74 lone 8 56 93 15 1.6-3.5 213/2610=15 HG3 ARG 70 - H ARG 374 far 2 90 3 - 1.5-10.1 HG3 ARG 70 - H ARG 74 far 0 90 0 - 3.6-8.6 HB3 ARG 78 - H ARG 74 far 0 90 0 - 5.7-11.4 HB3 LEU 68 - H ARG 374 far 0 60 0 - 7.9-14.1 HB3 ARG 78 - H ARG 374 far 0 90 0 - 8.3-13.5 HB3 LEU 68 - H ARG 74 far 0 60 0 - 8.3-12.4 Violated in 0 structures by 0.00 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 4 out of 4 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 1.2-4.2 1.8/997=96, 4.6=79, 4.0/290=46, 3.1/1001=37...(15) ?HB3 LEU 73 + H ARG 74 OK 79 91 100 86 1.6-3.5 235/3.6=33, 752/4.6=33, 1781/5.0=25, 1920/5.0=20...(13) HB2 LEU 73 + H ARG 374 OK 34 99 43 81 1.6-8.8 1.8/999=22, 3.1/1929=21, 2.9/1855=16, 2679/4.8=16...(15) ?HB3 LEU 73 + H ARG 374 OK 27 91 48 62 1.4-7.3 2679/4.8=17, 242/5.2=9, 1920/1929=9, 243/5.2=9...(12) Violated in 0 structures by 0.00 A. Peak 999 from n15no.peaks (0.94, 8.35, 112.81 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.99: ?HB3 LEU 73 + H ARG 74 OK 98 100 100 98 1.6-3.5 2649/3.6=48, 1900/4.6=46, 753/4.6=35, 1896/5.4=34...(16) ?HB3 LEU 73 + H ARG 374 OK 43 100 50 86 1.4-7.3 2681/4.8=26, 1895/5.2=18, 1900/4.6=15, 1894/5.2=13...(16) QD2 LEU 68 - H ARG 374 far 0 73 0 - 7.3-13.0 QD2 LEU 68 - H ARG 74 far 0 73 0 - 7.8-11.3 Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + H ARG 74 OK 95 100 95 100 1.7-4.8 5.0=89, 3.1/997=89, 4.7/290=48, 2.1/1002=41...(16) QD2 LEU 73 + H ARG 374 OK 36 100 38 97 1.2-7.9 106/4.6=60, 2.1/1929=31, 1790=27, 1930/5.2=22...(18) Violated in 0 structures by 0.00 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 1.3-4.5 3.1/997=87, 5.0=84, 2.1/1001=53, 1922/3.6=51...(17) QD1 LEU 73 + H ARG 374 OK 70 99 75 94 1.0-6.0 1929=36, 1895/4.6=23, 2.1/1790=22, 1930/5.2=22...(17) ?HB3 LEU 73 - H ARG 74 poor 15 39 100 37 1.6-3.5 755/4.6=14, 237/3.6=9, 1915/5.4=6, 1777/5.0=6...(6) ?HB3 LEU 73 - H ARG 374 lone 2 39 60 9 1.4-7.3 755/290=4, 237/1855=2, 1777/1790=2 HB3 ARG 44 - H ARG 374 far 0 81 0 - 8.5-14.8 HB3 ARG 44 - H ARG 74 far 0 81 0 - 9.7-13.2 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 9 assignments used, quality = 0.94: ?HB3 LEU 73 + H ARG 74 OK 84 97 100 87 1.6-3.5 754/290=36, 2573/995=29, 236/3.6=29, 1901/4.6=25...(9) HG LEU 73 + H ARG 74 OK 47 73 65 99 1.5-5.1 3.0/997=76, 5.4=45, 2.1/1001=41, 5.2/290=31...(11) QD1 LEU 84 + H ARG 74 OK 26 63 45 93 1.3-5.7 2683/313=50, 8315/4.8=31, 2695/5.9=23, 2697/6.5=20...(11) HG LEU 73 - H ARG 374 poor 18 73 25 - 1.6-8.2 ?HB3 LEU 73 - H ARG 374 poor 17 97 40 45 1.4-7.3 754/290=10, 236/1855=7, 8277/1929=6, 754/4.6=6...(12) QD1 LEU 84 - H ARG 374 poor 14 63 23 - 2.8-7.6 QD1 LEU 87 - H ARG 374 far 3 63 5 - 3.3-9.2 QD1 LEU 87 - H ARG 74 far 0 63 0 - 4.5-7.9 QD1 LEU 65 - H ARG 374 far 0 93 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 2 out of 9 assignments used, quality = 0.55: QG1 VAL 77 + H ARG 74 OK 43 96 63 72 2.4-5.1 2.1/1739=33, 1007/305=26, 8196/1929=21, 8198/4.3=19 QG1 VAL 77 + H ARG 374 OK 22 96 33 70 3.1-8.3 8196/5.2=46, 8204/7.6=18, 2.1/1739=14, 3146/6.2=10...(7) QG2 VAL 77 - H ARG 74 poor 16 100 30 53 3.3-6.2 1739=34, 6.8/292=21, 2694/5.9=10 ?HB3 LEU 73 - H ARG 74 lone 9 100 100 9 1.6-3.5 2681/4.8=9 QG2 VAL 77 - H ARG 374 far 5 100 5 - 4.2-10.4 ?HB3 LEU 73 - H ARG 374 lone 4 100 50 9 1.4-7.3 2681/4.8=8 QD2 LEU 86 - H ARG 374 far 0 100 0 - 6.1-10.8 QD2 LEU 86 - H ARG 74 far 0 100 0 - 6.2-9.3 QG1 VAL 88 - H ARG 374 far 0 90 0 - 9.0-13.7 Violated in 5 structures by 0.08 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.92: HG2 GLU 76 + H GLU 76 OK 92 97 95 100 1.4-4.3 1.8/1011=78, 2737=69, 2748/3.0=64, 5.0/294=44...(10) HG2 GLU 76 - H GLU 376 far 0 97 0 - 5.8-11.6 Violated in 1 structures by 0.01 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 2 out of 8 assignments used, quality = 0.95: QG1 VAL 77 + H GLU 76 OK 94 100 95 99 2.7-4.0 2763/294=59, 2779/1005=55, 2770=43, 2753/1011=39...(11) QG1 VAL 77 + H GLU 376 OK 22 100 38 58 2.5-9.7 3146/4.8=15, 2770=15, 8196/8.8=12, 2.1/1741=12...(9) QG2 VAL 77 - H GLU 376 poor 16 96 25 68 2.0-11.1 1731/4.8=30, 1735/5.6=25, 1731/3.4=15, 2.1/2770=14...(6) QG2 VAL 77 - H GLU 76 far 12 96 13 - 3.3-5.6 QD2 LEU 86 - H GLU 376 far 0 99 0 - 7.8-13.4 QD2 LEU 86 - H GLU 76 far 0 99 0 - 8.0-12.3 Violated in 0 structures by 0.00 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.50 A increased from 5.08 A): 1 out of 6 assignments used, quality = 0.54: QD1 LEU 84 + H GLU 76 OK 54 99 55 100 4.1-6.9 3006/310=79, 2697/3.9=78, 3007/3.5=76, 8315/2705=68 QD1 LEU 84 - H GLU 376 far 5 99 5 - 4.8-9.6 ?HB3 LEU 73 - H GLU 76 far 5 96 5 - 4.8-8.5 ?HB3 LEU 73 - H GLU 376 far 2 96 3 - 5.1-10.0 QD1 LEU 87 - H GLU 76 far 0 99 0 - 6.6-11.1 QD1 LEU 87 - H GLU 376 far 0 99 0 - 6.7-11.2 Violated in 9 structures by 0.30 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 0 out of 9 assignments used, quality = 0.00: HG3 ARG 70 + H GLU 376 far 4 87 5 - 3.1-12.2 HB3 ARG 78 + H GLU 376 far 2 87 3 - 4.3-14.9 HG3 ARG 70 + H GLU 76 far 0 87 0 - 5.8-11.8 HB3 ARG 78 + H GLU 76 far 0 87 0 - 6.3-8.6 HB3 LYS 80 + H GLU 76 far 0 96 0 - 7.0-10.6 HB3 LEU 68 + H GLU 76 far 0 100 0 - 9.6-17.1 HB3 LYS 80 + H GLU 376 far 0 96 0 - 9.9-15.6 Violated in 18 structures by 0.79 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 8 assignments used, quality = 0.94: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.1-2.9 3.1=100 QG PRO 75 + H GLU 76 OK 59 76 95 82 1.7-3.3 2.2/310=39, 4.8=33, 2.2/2705=23, 6.1/305=12...(10) QG PRO 75 - H GLU 376 far 2 76 3 - 3.1-9.8 QB GLU 76 - H GLU 376 far 0 85 0 - 4.1-10.2 QB GLN 82 - H GLU 376 far 0 97 0 - 7.7-16.0 HB2 GLU 81 - H GLU 376 far 0 100 0 - 8.0-17.7 QB GLN 82 - H GLU 76 far 0 97 0 - 8.3-11.4 HB2 GLU 81 - H GLU 76 far 0 100 0 - 9.1-13.9 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 4 assignments used, quality = 0.84: HG3 GLU 76 + H GLU 76 OK 84 100 85 99 1.8-4.4 1.8/1005=74, 2741=66, 2755/294=46, ~2744=43...(11) HG3 GLU 76 - H GLU 376 far 0 100 0 - 5.2-11.0 HG2 PRO 40 - H GLU 376 far 0 78 0 - 7.3-19.6 HG2 PRO 40 - H GLU 76 far 0 78 0 - 8.9-18.3 Violated in 1 structures by 0.02 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 1 out of 10 assignments used, quality = 0.24: HB3 ARG 74 + H GLU 76 OK 24 100 30 81 2.2-5.9 4.8/310=33, 3.9/305=29, 4.8/2705=25, 5.9/2719=22...(6) QE MET 83 - H GLU 76 poor 19 76 25 - 2.5-6.4 QE MET 83 - H GLU 376 far 2 76 3 - 3.6-9.8 HG2 ARG 78 - H GLU 376 far 2 63 3 - 2.7-17.2 HB3 ARG 74 - H GLU 376 far 0 100 0 - 4.4-11.0 HG LEU 84 - H GLU 76 far 0 78 0 - 5.5-9.7 HG2 ARG 78 - H GLU 76 far 0 63 0 - 7.0-9.6 HG LEU 84 - H GLU 376 far 0 78 0 - 7.5-13.2 HG LEU 87 - H GLU 76 far 0 96 0 - 8.3-12.5 HG LEU 87 - H GLU 376 far 0 96 0 - 8.6-13.7 Violated in 12 structures by 0.51 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 4 assignments used, quality = 0.00: QB ARG 66 + H GLU 376 far 0 97 0 - 6.5-15.2 HB2 LYS 80 + H GLU 76 far 0 100 0 - 6.6-9.8 QB ARG 66 + H GLU 76 far 0 97 0 - 8.6-14.2 HB2 LYS 80 + H GLU 376 far 0 100 0 - 8.7-15.7 Violated in 20 structures by 3.61 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.54: HG2 GLU 76 + H VAL 77 OK 54 57 95 100 2.6-4.0 2.5/1017=72, 2779/2763=63, 1.8/2755=63, 5.0=59...(11) HG2 GLU 76 - H VAL 377 far 0 57 0 - 5.7-11.2 Violated in 3 structures by 0.03 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.70 A increased from 3.49 A): 1 out of 5 assignments used, quality = 0.91: HB VAL 77 + H VAL 77 OK 91 98 93 100 2.6-3.8 2774=86, 2.1/1737=73, 2.1/2763=65, 2759/295=45...(14) HB VAL 77 - H VAL 377 far 0 98 0 - 4.5-13.1 HB2 MET 83 - H VAL 77 far 0 83 0 - 5.5-9.5 HG3 GLU 81 - H VAL 377 far 0 83 0 - 7.7-19.8 HB2 MET 83 - H VAL 377 far 0 83 0 - 8.3-13.2 Violated in 3 structures by 0.02 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.92 A increased from 3.69 A): 1 out of 9 assignments used, quality = 1.00: QB GLU 76 + H VAL 77 OK 100 100 100 100 3.1-4.0 4.0=94, 3.1/294=69, 2.5/1015=59, 2.5/2755=48...(10) QG PRO 75 - H VAL 377 far 7 98 8 - 2.9-11.3 QG PRO 75 - H VAL 77 far 5 98 5 - 3.7-5.1 QB GLU 76 - H VAL 377 far 0 100 0 - 4.3-11.6 QB ARG 70 - H VAL 377 far 0 89 0 - 4.7-12.2 HB2 GLU 81 - H VAL 377 far 0 87 0 - 6.1-18.5 QB ARG 70 - H VAL 77 far 0 89 0 - 6.2-10.8 QB GLN 82 - H VAL 77 far 0 100 0 - 7.5-10.2 QB GLN 82 - H VAL 377 far 0 100 0 - 10.0-15.5 Violated in 3 structures by 0.01 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 4.09 A increased from 3.63 A): 1 out of 12 assignments used, quality = 0.60: QE MET 83 + H VAL 77 OK 60 71 90 94 1.7-4.3 1025/295=76, 1730/1737=44, 2775/1016=21, 1643/6.4=17...(9) HG2 ARG 78 - H VAL 77 far 0 83 0 - 4.6-7.2 QD LYS 80 - H VAL 77 far 0 99 0 - 4.8-8.1 HG2 ARG 78 - H VAL 377 far 0 83 0 - 4.9-15.8 HG2 ARG 70 - H VAL 377 far 0 100 0 - 5.6-12.5 QD LYS 80 - H VAL 377 far 0 99 0 - 5.7-15.7 QE MET 83 - H VAL 377 far 0 71 0 - 5.8-9.8 HG2 ARG 70 - H VAL 77 far 0 100 0 - 6.7-12.6 QB LEU 84 - H VAL 77 far 0 99 0 - 6.9-10.1 QB LEU 84 - H VAL 377 far 0 99 0 - 7.0-12.6 Violated in 2 structures by 0.04 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 0 out of 6 assignments used, quality = 0.00: HB3 ARG 78 + H VAL 77 far 0 100 0 - 4.3-5.2 HG3 ARG 70 + H VAL 377 far 0 100 0 - 5.8-12.8 HB3 ARG 78 + H VAL 377 far 0 100 0 - 6.7-13.5 HG3 ARG 70 + H VAL 77 far 0 100 0 - 7.2-13.2 Violated in 20 structures by 0.65 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 5.50 A increased from 4.59 A): 2 out of 4 assignments used, quality = 0.92: HD2 ARG 78 + H ARG 78 OK 90 100 90 100 3.9-5.7 2835=95, 3.5/1026=92, 1.8/1021=82, 273/2.9=81...(12) HE2 LYS 80 + H ARG 78 OK 21 93 30 74 4.4-6.9 2877/5.7=38, 2893/7.9=27, 2874/8.6=22, 1029/4.6=15...(6) HD2 ARG 78 - H ARG 378 far 0 100 0 - 7.6-17.1 HE2 LYS 80 - H ARG 378 far 0 93 0 - 8.6-17.9 Violated in 0 structures by 0.00 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.50 A increased from 4.74 A): 1 out of 4 assignments used, quality = 0.77: HD3 ARG 78 + H ARG 78 OK 77 100 78 100 4.2-6.1 2837=95, 3.5/1026=92, 3.0/2831=80, 1.8/2835=79...(11) HB3 TRP 72 - H ARG 378 far 2 100 3 - 5.1-16.5 HD3 ARG 78 - H ARG 378 far 0 100 0 - 5.9-17.6 HB3 TRP 72 - H ARG 78 far 0 100 0 - 8.0-15.2 Violated in 7 structures by 0.09 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 0 out of 2 assignments used, quality = 0.00: HG2 MET 83 + H ARG 78 far 2 100 3 - 4.4-6.8 HG2 MET 83 + H ARG 378 far 0 100 0 - 8.3-13.7 Violated in 20 structures by 1.23 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLU 76 + H ARG 78 far 10 100 10 - 4.5-6.2 HG2 GLU 76 + H ARG 378 far 0 100 0 - 6.4-12.5 HG2 GLU 81 + H ARG 378 far 0 68 0 - 7.6-20.0 HG2 GLU 81 + H ARG 78 far 0 68 0 - 9.1-10.5 HG2 GLU 85 + H ARG 78 far 0 100 0 - 9.7-12.8 Violated in 18 structures by 0.68 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 4.36 A increased from 3.67 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 77 + H ARG 78 OK 100 100 100 100 2.1-4.3 2759=99, 2.1/1738=73, 2774/295=71, 2.1/2764=71...(13) HB VAL 77 - H ARG 378 far 0 100 0 - 6.4-14.6 Violated in 2 structures by 0.01 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 1 out of 12 assignments used, quality = 0.61: QE MET 83 + H ARG 78 OK 61 71 93 94 1.7-3.5 1647=46, 1018/295=39, 1645/1026=33, 1034/4.6=24...(13) HG2 ARG 78 - H ARG 78 far 4 83 5 - 3.1-5.1 QD LYS 80 - H ARG 78 far 0 99 0 - 4.1-7.1 QD LYS 80 - H ARG 378 far 0 99 0 - 6.1-16.6 HG2 ARG 78 - H ARG 378 far 0 83 0 - 6.6-16.0 QB LEU 84 - H ARG 78 far 0 99 0 - 6.7-9.8 HG2 ARG 70 - H ARG 378 far 0 100 0 - 6.8-14.8 QE MET 83 - H ARG 378 far 0 71 0 - 7.1-10.3 QB LEU 84 - H ARG 378 far 0 99 0 - 7.5-12.9 HG2 ARG 70 - H ARG 78 far 0 100 0 - 7.7-14.0 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 8 assignments used, quality = 0.98: HB3 ARG 78 + H ARG 78 OK 98 100 100 98 2.6-3.3 4.1=63, 1645/1647=44, 1729/4.3=37, 2.9/2831=35...(11) HG3 ARG 70 - H ARG 378 far 0 100 0 - 6.0-14.6 HB3 LYS 80 - H ARG 78 far 0 68 0 - 7.0-8.6 HG3 ARG 70 - H ARG 78 far 0 100 0 - 7.1-14.8 HB3 LYS 80 - H ARG 378 far 0 68 0 - 7.5-18.8 HB3 ARG 78 - H ARG 378 far 0 100 0 - 8.3-14.5 Violated in 0 structures by 0.00 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.75 A increased from 3.33 A): 2 out of 8 assignments used, quality = 0.97: QG1 VAL 77 + H ARG 78 OK 86 96 90 100 1.9-4.0 2764=71, 672/3.6=57, 2.1/1738=57, 2.1/1024=54...(16) QG2 VAL 77 + H ARG 78 OK 77 100 78 100 1.5-4.2 1738=72, 1737/295=62, 2.1/2764=56, 1729/1026=55...(15) QG1 VAL 77 - H ARG 378 far 0 96 0 - 5.0-10.3 QG2 VAL 77 - H ARG 378 far 0 100 0 - 5.6-11.8 QD2 LEU 86 - H ARG 78 far 0 100 0 - 7.2-11.4 QD2 LEU 86 - H ARG 378 far 0 100 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 2 out of 8 assignments used, quality = 0.98: QG1 VAL 77 + H VAL 77 OK 94 96 100 98 1.5-2.9 2.1/1737=49, 2763=46, 672/2.9=45, 2.1/1016=44...(12) QG2 VAL 77 + H VAL 77 OK 71 100 73 98 1.7-3.8 1737=61, 2.1/1016=44, 2.1/2763=42, 1738/295=29...(15) QG1 VAL 77 - H VAL 377 far 0 96 0 - 3.9-9.2 QG2 VAL 77 - H VAL 377 far 0 100 0 - 3.9-10.3 QD2 LEU 86 - H VAL 77 far 0 100 0 - 7.5-11.9 QD2 LEU 86 - H VAL 377 far 0 100 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.93 A increased from 4.64 A): 2 out of 5 assignments used, quality = 0.96: HD2 ARG 78 + H SER 79 OK 95 100 95 100 3.2-4.9 3.5/1035=80, 1.8/1030=75, 3.0/2830=71, 2839=69...(11) HE2 LYS 80 + H SER 79 OK 30 93 33 98 4.2-6.1 2877/3.0=53, ~2876=52, 1039/4.6=46, 285/6.2=34...(9) HE2 LYS 80 - H SER 379 far 0 93 0 - 9.2-19.1 HD2 ARG 78 - H SER 379 far 0 100 0 - 9.3-17.7 HD3 ARG 66 - H SER 379 far 0 60 0 - 9.9-20.2 Violated in 0 structures by 0.00 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 5.13 A increased from 4.56 A): 1 out of 6 assignments used, quality = 0.91: HD3 ARG 78 + H SER 79 OK 91 96 95 100 3.4-5.1 3.5/1035=84, 3.0/2830=75, 2838=74, 1.8/2839=69...(9) QB PRO 40 - H SER 379 far 7 73 10 - 3.7-18.0 QB PRO 40 - H SER 79 far 0 73 0 - 5.7-17.2 HB3 TRP 72 - H SER 379 far 0 100 0 - 5.9-18.8 HD3 ARG 78 - H SER 379 far 0 96 0 - 7.8-18.4 HB3 TRP 72 - H SER 79 far 0 100 0 - 8.0-17.3 Violated in 0 structures by 0.00 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 0 out of 1 assignment used, quality = 0.00: QG GLN 82 + H SER 79 far 2 63 3 - 3.3-7.5 Violated in 19 structures by 3.06 A. Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 76 + H SER 79 far 0 57 0 - 7.5-9.6 HG2 GLU 76 + H SER 379 far 0 57 0 - 8.3-15.8 Violated in 20 structures by 4.86 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 4 assignments used, quality = 0.00: HB2 LYS 80 + H SER 379 far 0 81 0 - 5.5-19.6 HB2 LYS 80 + H SER 79 far 0 81 0 - 6.5-7.6 QB ARG 66 + H SER 379 far 0 98 0 - 8.4-16.1 QB ARG 66 + H SER 79 far 0 98 0 - 9.8-16.7 Violated in 20 structures by 3.32 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 1 out of 13 assignments used, quality = 0.83: QE MET 83 + H SER 79 OK 83 97 93 93 1.7-4.2 1645/1035=42, 1647/4.6=35, 1650/4.6=22, 1648/349=19...(13) HG2 ARG 78 - H SER 79 far 12 99 13 - 3.0-4.6 QD LYS 80 - H SER 79 far 0 81 0 - 4.7-7.1 QD LYS 80 - H SER 379 far 0 81 0 - 6.2-17.8 QB LEU 84 - H SER 79 far 0 99 0 - 6.8-9.2 QB LEU 84 - H SER 379 far 0 99 0 - 7.2-13.0 QE MET 83 - H SER 379 far 0 97 0 - 7.5-11.2 HG2 ARG 70 - H SER 79 far 0 87 0 - 8.0-15.6 HG2 ARG 70 - H SER 379 far 0 87 0 - 8.0-17.0 HG2 ARG 78 - H SER 379 far 0 99 0 - 9.2-17.7 HB2 LEU 86 - H SER 79 far 0 100 0 - 9.7-14.2 Violated in 1 structures by 0.05 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 7 assignments used, quality = 0.83: HB3 ARG 78 + H SER 79 OK 83 87 100 96 1.7-3.3 4.6=47, 1645/1034=41, 2.9/2830=39, 4.1/321=34...(10) HB3 LYS 80 - H SER 379 far 0 96 0 - 6.3-19.7 HB3 LYS 80 - H SER 79 far 0 96 0 - 6.4-7.5 HG3 ARG 70 - H SER 379 far 0 87 0 - 6.8-16.7 HG3 ARG 70 - H SER 79 far 0 87 0 - 7.4-16.7 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 5.50 A increased from 4.86 A): 2 out of 8 assignments used, quality = 0.80: QG2 VAL 77 + H SER 79 OK 72 96 75 100 3.0-6.5 2766=94, 1729/1035=87, 4.3/321=73, 2817/2830=65...(12) QG1 VAL 77 + H SER 79 OK 30 100 30 100 3.8-6.9 2.1/2766=78, 2764/4.6=73, 6.6/1035=49, 7.0=47...(12) QG1 VAL 77 - H SER 379 far 0 100 0 - 6.2-11.4 QD2 LEU 86 - H SER 79 far 0 99 0 - 6.2-10.5 QG2 VAL 77 - H SER 379 far 0 96 0 - 7.5-13.5 QD2 LEU 86 - H SER 379 far 0 99 0 - 8.7-13.5 Violated in 0 structures by 0.00 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 2.5-4.2 1.8/1039=83, 2.5/1040=80, 2895=64, 731/2.9=64...(11) Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 2.0-3.5 2.5/1040=76, 1.8/1037=75, 285/2.9=63, 2893=60...(16) HD2 ARG 78 - H LYS 380 far 0 87 0 - 6.7-21.4 HD2 ARG 78 - H LYS 80 far 0 87 0 - 6.9-9.4 HD2 ARG 66 - H LYS 380 far 0 99 0 - 7.7-20.7 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 1 out of 12 assignments used, quality = 0.93: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.8-4.1 284/2.9=68, 2.5/1039=60, 5.1=59, 2.5/1041=58...(12) QE MET 83 - H LYS 80 far 13 87 15 - 3.1-5.3 QB LEU 84 - H LYS 80 far 0 100 0 - 5.4-8.1 HG2 ARG 70 - H LYS 80 far 0 97 0 - 5.9-16.0 QE MET 83 - H LYS 380 far 0 87 0 - 6.0-13.5 HG2 ARG 70 - H LYS 380 far 0 97 0 - 6.5-17.6 HG2 ARG 78 - H LYS 80 far 0 95 0 - 7.1-8.6 HG2 ARG 78 - H LYS 380 far 0 95 0 - 7.3-20.3 QB LEU 84 - H LYS 380 far 0 100 0 - 8.5-11.9 HB2 LEU 86 - H LYS 380 far 0 98 0 - 9.9-19.4 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.6-4.6 5.1=82, 2.5/1040=79, 3.6/1039=61, 3.6/1037=58...(9) HG3 LYS 80 - H LYS 380 far 0 100 0 - 9.8-17.5 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 8 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.1-3.5 4.0=100 HG3 ARG 70 - H LYS 380 far 0 87 0 - 4.9-18.1 HG3 ARG 70 - H LYS 80 far 0 87 0 - 5.6-16.3 HB3 ARG 78 - H LYS 80 far 0 87 0 - 6.0-6.9 HB3 ARG 78 - H LYS 380 far 0 87 0 - 8.0-18.9 HB3 LYS 80 - H LYS 380 far 0 96 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.2-3.7 4.0=100 QB ARG 66 - H LYS 380 far 0 87 0 - 6.3-16.4 QB ARG 66 - H LYS 80 far 0 87 0 - 7.4-16.0 HB2 LYS 80 - H LYS 380 far 0 99 0 - 9.5-17.6 Violated in 0 structures by 0.00 A. Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 1 out of 7 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 3.1-5.0 2.5/2896=75, 4.8/1049=66, 4.8/1048=64, 3.6/1047=64...(11) HD2 ARG 78 - H GLU 381 far 2 100 3 - 5.2-21.7 HD3 ARG 66 - H GLU 381 far 0 78 0 - 5.6-19.1 HD2 ARG 66 - H GLU 381 far 0 60 0 - 6.0-19.4 HD3 ARG 66 - H GLU 81 far 0 78 0 - 6.8-18.2 HD2 ARG 66 - H GLU 81 far 0 60 0 - 7.4-17.2 HD2 ARG 78 - H GLU 81 far 0 100 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 4.55 A): 0 out of 9 assignments used, quality = 0.00: QD1 LEU 84 + H GLU 81 far 12 100 13 - 4.3-5.8 QD1 LEU 87 + H GLU 381 far 0 100 0 - 6.2-12.1 QD1 LEU 87 + H GLU 81 far 0 100 0 - 6.5-9.3 QD1 LEU 84 + H GLU 381 far 0 100 0 - 7.0-10.1 QD2 LEU 89 + H GLU 81 far 0 100 0 - 9.1-15.7 QD2 LEU 89 + H GLU 381 far 0 100 0 - 9.2-17.6 QD1 LEU 65 + H GLU 381 far 0 95 0 - 9.9-16.5 Violated in 16 structures by 0.44 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.92 A increased from 4.38 A): 1 out of 3 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 2.2-4.9 3.0/1049=90, 3.0/1048=86, 5.4=78, 2.5/2896=72...(13) Violated in 0 structures by 0.00 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 99 1.7-3.0 1.8/1049=80, 4.7=52, 4.0/334=40, 1060/335=39...(12) HG3 ARG 70 - H GLU 381 far 2 87 3 - 3.6-17.6 HG3 ARG 70 - H GLU 81 far 0 87 0 - 5.1-16.4 HB3 ARG 78 - H GLU 381 far 0 87 0 - 5.6-19.4 HB3 ARG 78 - H GLU 81 far 0 87 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.50 A increased from 3.11 A): 1 out of 4 assignments used, quality = 0.75: HB2 LYS 80 + H GLU 81 OK 75 83 93 98 1.6-3.7 1.8/1048=66, 4.7=43, 4.0/334=34, 3.0/1047=32...(12) HB2 ARG 74 - H GLU 81 far 0 63 0 - 4.9-14.1 HB2 ARG 74 - H GLU 381 far 0 63 0 - 7.5-16.1 HB3 PRO 112 - H GLU 81 far 0 92 0 - 8.8-18.0 Violated in 3 structures by 0.03 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 1 out of 10 assignments used, quality = 0.77: HB2 GLU 81 + H GLU 81 OK 77 87 93 96 2.5-3.2 1.8/2920=48, 4.0=47, 2.9/1051=41, 2.9/1052=40...(13) QB GLN 82 - H GLU 81 far 0 100 0 - 3.5-4.4 QB ARG 70 - H GLU 381 far 0 89 0 - 4.1-14.2 QB ARG 70 - H GLU 81 far 0 89 0 - 5.1-13.1 QG PRO 75 - H GLU 81 far 0 98 0 - 5.4-10.8 QB GLN 82 - H GLU 381 far 0 100 0 - 7.6-16.1 QB GLU 76 - H GLU 81 far 0 100 0 - 7.7-12.2 QG PRO 75 - H GLU 381 far 0 98 0 - 8.1-15.4 QB GLU 76 - H GLU 381 far 0 100 0 - 9.4-16.0 HB2 GLU 81 - H GLU 381 far 0 87 0 - 9.7-15.9 Violated in 5 structures by 0.02 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.82: HG3 GLU 81 + H GLU 81 OK 82 83 100 99 2.0-3.6 1.8/1052=71, 2.9/1050=66, 2.9/2920=53, 2913=49...(13) HB VAL 77 - H GLU 381 far 0 98 0 - 3.9-19.8 HB2 MET 83 - H GLU 381 far 0 83 0 - 4.3-14.3 HB2 MET 83 - H GLU 81 far 0 83 0 - 4.8-8.7 HB VAL 77 - H GLU 81 far 0 98 0 - 8.6-12.3 HG3 GLU 113 - H GLU 81 far 0 73 0 - 9.5-21.2 Violated in 2 structures by 0.00 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.98: HG2 GLU 81 + H GLU 81 OK 98 99 100 100 1.8-2.6 1.8/1051=75, 2912=69, 2.9/1050=68, 2.9/2920=55...(13) QG GLN 82 - H GLU 81 far 12 83 15 - 3.1-6.2 QG GLN 82 - H GLU 381 far 0 83 0 - 6.6-17.6 HG3 GLN 71 - H GLU 381 far 0 73 0 - 7.9-20.8 HG3 GLN 71 - H GLU 81 far 0 73 0 - 9.5-20.1 Violated in 0 structures by 0.00 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.1-3.6 3.6=100 HA GLU 81 - H GLN 382 far 0 96 0 - 8.3-14.2 HD2 PRO 40 - H GLN 382 far 0 100 0 - 9.5-24.9 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.50 A increased from 5.09 A): 1 out of 3 assignments used, quality = 0.46: HE2 LYS 80 + H GLN 82 OK 46 95 50 97 5.0-6.0 2871/1060=66, 2894/335=60, 285/2905=52, 2868/8.0=29...(6) HD2 ARG 66 - H GLN 382 far 0 100 0 - 6.8-19.4 HD2 ARG 66 - H GLN 82 far 0 100 0 - 8.3-17.7 Violated in 15 structures by 0.17 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: QB PRO 40 + H GLN 382 far 0 100 0 - 6.9-19.9 HB3 TRP 72 + H GLN 382 far 0 73 0 - 9.0-19.3 QB PRO 40 + H GLN 82 far 0 100 0 - 9.1-19.0 Violated in 20 structures by 8.07 A. Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 4.02 A increased from 3.22 A): 1 out of 6 assignments used, quality = 0.78: QG GLN 82 + H GLN 82 OK 78 81 100 97 2.0-4.0 4.4=75, 4.3/347=49, 305/3.0=41, 7.1/339=18...(8) QG GLN 82 - H GLN 382 far 0 81 0 - 7.5-16.3 HG3 GLN 71 - H GLN 382 far 0 89 0 - 9.5-21.4 QB GLU 90 - H GLN 82 far 0 100 0 - 9.5-15.9 QB GLU 90 - H GLN 382 far 0 100 0 - 9.5-16.5 HG2 GLU 113 - H GLN 82 far 0 100 0 - 9.6-21.4 Violated in 0 structures by 0.00 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 85 + H GLN 82 far 0 85 0 - 3.7-6.9 HG2 GLU 85 + H GLN 382 far 0 85 0 - 8.5-15.6 Violated in 20 structures by 1.84 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 4.09 A increased from 3.85 A): 1 out of 5 assignments used, quality = 0.99: HG3 GLU 81 + H GLN 82 OK 99 99 100 100 2.1-3.9 2914=92, 1.8/2911=59, 2.9/1062=56, 2913/335=49...(9) HB2 MET 83 - H GLN 82 far 0 99 0 - 4.2-6.8 HB2 MET 83 - H GLN 382 far 0 99 0 - 5.3-13.6 HG3 GLU 81 - H GLN 382 far 0 99 0 - 9.3-16.9 HG3 GLU 113 - H GLN 82 far 0 100 0 - 9.7-21.0 Violated in 0 structures by 0.00 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 3 assignments used, quality = 0.00: HB2 ARG 74 + H GLN 82 far 0 92 0 - 4.0-14.2 HB2 ARG 74 + H GLN 382 far 0 92 0 - 8.7-16.4 HB3 PRO 112 + H GLN 82 far 0 100 0 - 9.0-16.8 Violated in 20 structures by 7.74 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.48 A increased from 4.22 A): 1 out of 8 assignments used, quality = 0.81: HB3 LYS 80 + H GLN 82 OK 81 96 88 97 3.5-4.8 1048/335=67, 3.0/2905=49, 2871/1054=36, 6.7/1062=27...(9) HG3 ARG 70 - H GLN 382 far 0 87 0 - 4.8-17.8 HG3 ARG 70 - H GLN 82 far 0 87 0 - 5.7-16.8 HB3 ARG 78 - H GLN 82 far 0 87 0 - 6.4-8.9 HB3 ARG 78 - H GLN 382 far 0 87 0 - 6.9-19.1 HB3 LYS 80 - H GLN 382 far 0 96 0 - 9.9-16.7 Violated in 4 structures by 0.05 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 0 out of 5 assignments used, quality = 0.00: HB3 MET 83 + H GLN 82 far 2 89 3 - 4.4-6.1 HG2 LYS 80 + H GLN 82 far 0 71 0 - 4.9-6.7 HB3 MET 83 + H GLN 382 far 0 89 0 - 5.6-14.9 Violated in 20 structures by 0.48 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 4.37 A increased from 3.50 A): 1 out of 8 assignments used, quality = 0.60: HB3 GLU 81 + H GLN 82 OK 60 60 100 100 3.1-4.2 4.6=85, 2.9/1058=68, 4.0/339=61, 2.9/2911=52...(9) QB ARG 70 - H GLN 382 far 0 97 0 - 4.7-14.7 QB ARG 70 - H GLN 82 far 0 97 0 - 5.8-14.6 QG PRO 75 - H GLN 82 far 0 87 0 - 6.3-11.1 QG PRO 75 - H GLN 382 far 0 87 0 - 7.2-15.5 HB3 GLU 81 - H GLN 382 far 0 60 0 - 7.7-16.0 QB GLU 76 - H GLN 82 far 0 78 0 - 8.8-12.3 QB GLU 76 - H GLN 382 far 0 78 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 2 out of 6 assignments used, quality = 0.97: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-4.1 3.5=100 HG3 GLN 91 + HE21 GLN 391 OK 51 95 55 97 1.7-7.7 1161/1.7=28, 1.8/1065=27, 3211/4.0=25, 3209/3.5=25...(20) QG2 THR 56 - HE21 GLN 91 far 2 98 3 - 4.5-15.5 QG2 THR 56 - HE21 GLN 391 far 0 98 0 - 7.8-14.1 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 8.1-13.1 HB3 LEU 62 - HE21 GLN 391 far 0 78 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 5.39 A increased from 4.31 A): 2 out of 12 assignments used, quality = 0.93: QB ALA 95 + HE21 GLN 91 OK 86 99 88 99 3.5-5.6 2.1/416=76, 1719/1.7=76, 1720=65, 1728/6.7=19...(7) QG ARG 48 + HE21 GLN 391 OK 50 100 55 91 1.8-9.4 3.4/414=76, ~1995=48, 1162/1.7=26 QB ALA 95 - HE21 GLN 391 poor 18 99 45 41 1.6-8.1 1728/6.7=16, 1719/1.7=15, 3310/3.5=8, 1716/8.7=8 QG ARG 48 - HE21 GLN 91 lone 0 100 23 1 2.3-8.7 QG ARG 66 - HE21 GLN 391 far 0 63 0 - 6.0-14.2 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 6.8-12.9 HG LEU 45 - HE21 GLN 391 far 0 100 0 - 7.6-17.1 HG LEU 45 - HE21 GLN 91 far 0 100 0 - 8.0-16.2 QG ARG 46 - HE21 GLN 391 far 0 63 0 - 8.3-14.8 QB ALA 43 - HE21 GLN 391 far 0 97 0 - 8.8-15.1 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 8.9-13.5 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 2 out of 7 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-3.8 3.5=100 HG2 GLN 91 + HE21 GLN 391 OK 45 99 48 96 3.2-7.0 1.8/1063=25, 3227=25, 3226/1.7=24, 3209/3.5=23...(19) HG LEU 87 - HE21 GLN 391 far 0 78 0 - 8.5-16.6 HG LEU 86 - HE21 GLN 91 far 0 71 0 - 8.7-18.4 HG LEU 86 - HE21 GLN 391 far 0 71 0 - 9.1-19.4 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 9.1-16.3 HG3 PRO 112 - HE21 GLN 391 far 0 98 0 - 9.4-16.8 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 7 assignments used, quality = 0.00: QD ARG 74 + H MET 83 far 5 92 5 - 2.1-11.6 HA LEU 73 + H MET 383 far 4 71 5 - 5.2-15.1 QD ARG 74 + H MET 383 far 2 92 3 - 4.6-15.4 HA LEU 73 + H MET 83 far 2 71 3 - 5.3-11.1 HD2 ARG 70 + H MET 383 far 0 87 0 - 7.0-16.1 HD2 ARG 70 + H MET 83 far 0 87 0 - 8.2-15.6 HD2 ARG 44 + H MET 383 far 0 65 0 - 8.9-20.8 Violated in 18 structures by 1.80 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 0 out of 7 assignments used, quality = 0.00: HD3 ARG 66 + H MET 383 far 0 60 0 - 5.3-17.2 HE2 LYS 80 + H MET 83 far 0 93 0 - 5.9-6.9 HD2 ARG 78 + H MET 83 far 0 100 0 - 6.3-9.1 HD2 ARG 66 + H MET 383 far 0 78 0 - 6.7-17.6 HD3 ARG 66 + H MET 83 far 0 60 0 - 7.4-17.3 HD2 ARG 78 + H MET 383 far 0 100 0 - 8.4-18.9 HD2 ARG 66 + H MET 83 far 0 78 0 - 8.4-16.3 Violated in 19 structures by 0.85 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.36: HG2 MET 83 + H MET 83 OK 36 100 40 89 1.6-4.7 2984=39, 1.8/2981=37, 4.9/348=28, 3.3/1648=28...(8) HG2 MET 83 - H MET 383 far 0 100 0 - 6.7-13.8 HB2 CYS 69 - H MET 83 far 0 100 0 - 8.7-13.8 HB2 CYS 69 - H MET 383 far 0 100 0 - 8.8-14.4 Violated in 16 structures by 0.74 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 77 + H MET 383 far 0 100 0 - 5.8-17.7 HB VAL 77 + H MET 83 far 0 100 0 - 5.8-10.3 HG3 GLU 41 + H MET 383 far 0 99 0 - 7.6-24.0 Violated in 20 structures by 6.01 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 0 out of 14 assignments used, quality = 0.00: QE MET 83 + H MET 83 far 9 87 10 - 2.4-4.7 QB LEU 84 + H MET 83 far 0 100 0 - 4.4-5.3 QB LEU 84 + H MET 383 far 0 100 0 - 5.2-9.5 QD LYS 80 + H MET 83 far 0 93 0 - 5.8-7.7 HG2 ARG 70 + H MET 83 far 0 97 0 - 5.9-14.5 HG2 ARG 78 + H MET 83 far 0 95 0 - 6.1-9.7 HG2 ARG 70 + H MET 383 far 0 97 0 - 6.3-15.5 HB2 LEU 86 + H MET 383 far 0 98 0 - 6.8-15.4 QE MET 83 + H MET 383 far 0 87 0 - 6.9-11.7 HB2 LEU 86 + H MET 83 far 0 98 0 - 7.0-9.5 HG2 ARG 78 + H MET 383 far 0 95 0 - 7.4-18.3 QD LYS 80 + H MET 383 far 0 93 0 - 7.8-15.0 Violated in 18 structures by 0.57 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.30: QD2 LEU 73 + H MET 83 OK 30 93 33 100 3.6-7.0 2964/3.8=61, 2949/1068=54, 2937/1648=53, 2970/3.8=53...(10) QD2 LEU 73 - H MET 383 far 9 93 10 - 3.9-8.9 Violated in 16 structures by 1.00 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 73 + H MET 83 far 12 99 13 - 4.6-7.4 QD1 LEU 73 + H MET 383 far 7 99 8 - 3.4-9.6 Violated in 14 structures by 0.46 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.74 A increased from 4.21 A): 1 out of 9 assignments used, quality = 0.97: QD1 LEU 84 + H MET 83 OK 97 99 98 100 3.2-4.8 3025/348=83, 1636/1648=65, 3002/1068=63, 2.3/3014=56...(12) QD1 LEU 84 - H MET 383 far 10 99 10 - 4.3-8.2 QD1 LEU 87 - H MET 83 far 7 99 8 - 4.6-7.0 QD1 LEU 87 - H MET 383 far 0 99 0 - 5.6-10.1 QD2 LEU 89 - H MET 383 far 0 100 0 - 8.2-15.1 QD2 LEU 89 - H MET 83 far 0 100 0 - 8.5-14.4 QD1 LEU 65 - H MET 383 far 0 83 0 - 10.0-14.8 Violated in 2 structures by 0.00 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 3.62 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 73 + H MET 83 far 0 93 0 - 5.4-11.1 HB2 LEU 73 + H MET 383 far 0 93 0 - 5.8-13.6 Violated in 20 structures by 2.55 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 0 out of 7 assignments used, quality = 0.00: HB3 ARG 78 + H MET 83 far 0 97 0 - 4.6-7.0 HG3 ARG 70 + H MET 383 far 0 97 0 - 5.6-15.6 HG3 ARG 70 + H MET 83 far 0 97 0 - 5.8-15.8 HB3 ARG 78 + H MET 383 far 0 97 0 - 8.0-16.6 QB ALA 63 + H MET 383 far 0 97 0 - 9.4-18.3 Violated in 20 structures by 1.99 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 4.04 A increased from 3.41 A): 1 out of 7 assignments used, quality = 0.87: HB2 MET 83 + H LEU 84 OK 87 95 93 100 1.7-4.3 4.3=85, 3.8/348=59, 2.9/2980=50, 2.9/2983=47...(15) HB2 MET 83 - H LEU 384 far 2 95 3 - 4.1-10.2 HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.3-7.6 HB VAL 77 - H LEU 384 far 0 90 0 - 5.7-17.0 HB VAL 77 - H LEU 84 far 0 90 0 - 6.0-11.4 HG3 GLU 41 - H LEU 384 far 0 95 0 - 7.6-21.0 HG3 GLU 81 - H LEU 384 far 0 95 0 - 7.7-14.4 Violated in 1 structures by 0.02 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 3.10 A increased from 2.76 A): 1 out of 15 assignments used, quality = 0.99: QB LEU 84 + H LEU 84 OK 99 99 100 100 2.6-2.9 3.1=100 QE MET 83 - H LEU 84 far 2 97 3 - 2.8-5.1 QB LEU 84 - H LEU 384 far 0 99 0 - 4.0-7.3 HG2 ARG 70 - H LEU 84 far 0 87 0 - 4.4-13.0 HG2 ARG 70 - H LEU 384 far 0 87 0 - 4.5-14.0 HB2 LEU 86 - H LEU 384 far 0 100 0 - 5.0-13.9 QD LYS 80 - H LEU 84 far 0 81 0 - 5.3-7.8 QE MET 83 - H LEU 384 far 0 97 0 - 5.6-11.0 HB2 LEU 86 - H LEU 84 far 0 100 0 - 6.3-8.5 HG2 ARG 78 - H LEU 384 far 0 99 0 - 7.5-17.4 HG2 ARG 78 - H LEU 84 far 0 99 0 - 7.6-10.9 QD LYS 80 - H LEU 384 far 0 81 0 - 7.9-13.7 HB2 LEU 62 - H LEU 384 far 0 97 0 - 9.9-18.7 Violated in 0 structures by 0.00 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 1 out of 10 assignments used, quality = 0.90: QD1 LEU 84 + H LEU 84 OK 90 100 90 100 1.6-3.5 3025=99, 2.1/3022=59, 816/3.0=53, 1074/348=28...(13) QD1 LEU 87 - H LEU 84 poor 20 100 20 - 2.9-5.4 QD1 LEU 84 - H LEU 384 far 5 100 5 - 2.5-7.2 QD1 LEU 87 - H LEU 384 far 0 100 0 - 4.0-7.7 QD2 LEU 89 - H LEU 384 far 0 100 0 - 6.8-13.7 QD2 LEU 89 - H LEU 84 far 0 100 0 - 7.1-13.0 QD1 LEU 65 - H LEU 384 far 0 95 0 - 7.9-12.9 QD1 LEU 65 - H LEU 84 far 0 95 0 - 9.5-12.8 Violated in 3 structures by 0.06 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.50 A increased from 5.00 A): 2 out of 7 assignments used, quality = 0.96: QD1 LEU 73 + H LEU 84 OK 89 99 90 100 3.1-5.6 2.1/1082=62, 1635/6.2=58, 2997/1080=54, 8279/3.0=48...(16) QD1 LEU 73 + H LEU 384 OK 66 99 68 99 1.8-8.6 2993/3022=53, 2997/3025=40, 2939/3.4=37, 8279/2.9=36...(15) ?HB3 LEU 73 - H LEU 384 far 5 39 13 - 4.9-10.5 ?HB3 LEU 73 - H LEU 84 far 4 39 10 - 4.2-8.9 QD2 LEU 62 - H LEU 384 far 0 96 0 - 8.8-13.1 QD2 LEU 62 - H LEU 84 far 0 96 0 - 9.9-14.7 HB3 ARG 44 - H LEU 384 far 0 81 0 - 9.9-18.1 Violated in 0 structures by 0.00 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 2 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + H LEU 84 OK 89 99 90 100 2.0-5.9 1072/348=70, 2964/4.3=64, 2970/2987=59, 3067/1080=59...(20) QD2 LEU 73 + H LEU 384 OK 29 99 30 98 2.0-7.5 8186/3097=40, 3067/3025=32, 2938/3.4=32, 2.1/1081=32...(16) Violated in 2 structures by 0.02 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 0 out of 7 assignments used, quality = 0.00: HB2 MET 83 + H GLU 85 far 0 65 0 - 4.1-5.7 HB2 MET 83 + H GLU 385 far 0 65 0 - 4.3-11.1 HG3 GLU 81 + H GLU 85 far 0 65 0 - 4.5-7.1 HG3 GLU 41 + H GLU 385 far 0 100 0 - 6.7-22.4 HB VAL 77 + H GLU 385 far 0 100 0 - 7.9-18.3 HG3 GLU 81 + H GLU 385 far 0 65 0 - 8.1-15.1 HB VAL 77 + H GLU 85 far 0 100 0 - 8.5-13.5 Violated in 20 structures by 1.43 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 5 assignments used, quality = 0.00: HB2 LEU 87 + H GLU 385 far 0 98 0 - 4.3-9.1 HB2 LEU 87 + H GLU 85 far 0 98 0 - 4.3-7.0 HB VAL 88 + H GLU 385 far 0 95 0 - 4.9-12.7 HB VAL 88 + H GLU 85 far 0 95 0 - 6.8-9.9 HG2 GLU 41 + H GLU 385 far 0 83 0 - 8.2-22.9 Violated in 20 structures by 2.42 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.57 A increased from 3.17 A): 1 out of 4 assignments used, quality = 0.72: HG2 GLU 85 + H GLU 85 OK 72 78 98 95 2.0-3.6 1.8/3037=52, 3040=46, ~325=32, ~1389=31...(11) HG2 GLU 81 - H GLU 85 far 0 100 0 - 4.7-7.2 HG2 GLU 85 - H GLU 385 far 0 78 0 - 5.4-11.8 HG2 GLU 81 - H GLU 385 far 0 100 0 - 8.7-14.9 Violated in 2 structures by 0.00 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 9 assignments used, quality = 0.00: HB2 GLU 81 + H GLU 85 far 0 97 0 - 4.2-6.7 QB ARG 70 + H GLU 385 far 0 73 0 - 4.7-12.1 QB GLN 82 + H GLU 85 far 0 100 0 - 4.7-5.6 QG PRO 75 + H GLU 385 far 0 90 0 - 5.5-14.3 HB2 GLU 81 + H GLU 385 far 0 97 0 - 6.1-14.1 QG PRO 75 + H GLU 85 far 0 90 0 - 6.3-11.9 QB ARG 70 + H GLU 85 far 0 73 0 - 6.3-12.2 QB GLN 82 + H GLU 385 far 0 100 0 - 8.6-13.3 HB2 GLU 113 + H GLU 85 far 0 93 0 - 9.5-15.7 Violated in 20 structures by 1.43 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.79 A increased from 3.19 A): 1 out of 19 assignments used, quality = 0.82: QB LEU 84 + H GLU 85 OK 82 93 88 100 2.1-3.9 3012=93, 3.1/354=65, 2.5/3021=55, 2.3/3024=43...(13) QB LEU 84 - H GLU 385 far 2 93 3 - 3.6-7.9 HB2 LEU 86 - H GLU 385 far 0 100 0 - 4.0-13.1 HB2 LEU 86 - H GLU 85 far 0 100 0 - 4.6-6.5 QE MET 83 - H GLU 85 far 0 100 0 - 4.9-7.1 HG2 ARG 70 - H GLU 385 far 0 71 0 - 5.0-14.5 HG2 ARG 70 - H GLU 85 far 0 71 0 - 5.4-14.3 HB3 ARG 74 - H GLU 85 far 0 63 0 - 5.4-14.0 HB3 GLU 41 - H GLU 385 far 0 68 0 - 6.9-20.6 QD LYS 80 - H GLU 85 far 0 63 0 - 7.4-9.5 HB2 LEU 62 - H GLU 385 far 0 89 0 - 7.6-17.4 QE MET 83 - H GLU 385 far 0 100 0 - 7.7-12.0 HB3 ARG 74 - H GLU 385 far 0 63 0 - 8.1-16.5 HG2 ARG 78 - H GLU 385 far 0 100 0 - 8.4-18.5 HG2 ARG 78 - H GLU 85 far 0 100 0 - 8.7-13.0 HB3 GLU 41 - H GLU 85 far 0 68 0 - 8.9-19.3 QD LYS 80 - H GLU 385 far 0 63 0 - 9.6-14.7 Violated in 6 structures by 0.03 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.50 A increased from 5.19 A): 1 out of 10 assignments used, quality = 0.62: HB3 LEU 86 + H GLU 85 OK 62 96 65 100 4.3-5.9 1096/360=90, 4.6/357=66, 3.1/1090=65, 7.1=46...(8) HB3 LEU 86 - H GLU 385 far 12 96 13 - 5.0-12.9 HB3 LEU 89 - H GLU 385 far 5 99 5 - 5.5-11.8 HB3 LEU 89 - H GLU 85 far 2 99 3 - 5.1-10.4 HB3 LEU 65 - H GLU 385 far 0 76 0 - 7.0-13.7 HB3 LEU 62 - H GLU 385 far 0 96 0 - 8.3-16.7 HB3 LEU 65 - H GLU 85 far 0 76 0 - 9.1-14.9 HB3 LEU 62 - H GLU 85 far 0 96 0 - 9.9-16.6 Violated in 7 structures by 0.07 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 88 + H GLU 85 far 5 100 5 - 3.9-7.1 QG2 VAL 88 + H GLU 385 far 2 100 3 - 3.9-9.4 Violated in 19 structures by 1.12 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 2 out of 10 assignments used, quality = 0.88: QD2 LEU 86 + H GLU 85 OK 84 100 85 99 2.4-5.0 3077/360=69, 3.1/1088=44, 1105/357=42, 3049/1091=35...(11) QD2 LEU 86 + H GLU 385 OK 26 100 40 64 2.4-9.8 2998/3012=64 QG1 VAL 88 - H GLU 385 far 0 90 0 - 5.4-11.2 QG2 VAL 77 - H GLU 85 far 0 100 0 - 5.9-11.7 QG1 VAL 88 - H GLU 85 far 0 90 0 - 6.2-8.8 QG2 VAL 77 - H GLU 385 far 0 100 0 - 6.5-15.1 QG1 VAL 77 - H GLU 85 far 0 96 0 - 7.3-11.2 QG1 VAL 77 - H GLU 385 far 0 96 0 - 7.4-13.2 Violated in 2 structures by 0.04 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.42 A increased from 3.93 A): 2 out of 10 assignments used, quality = 0.91: QD1 LEU 87 + H GLU 85 OK 83 100 85 98 2.5-5.5 1104/357=54, 3123/3.6=52, 3117/3012=45, 3049/1090=41...(12) QD1 LEU 84 + H GLU 85 OK 45 100 45 100 4.1-5.5 2.3/3012=84, 1080/354=77, 2.1/3021=77, 3024=74...(14) QD1 LEU 87 - H GLU 385 far 17 100 18 - 2.3-8.1 QD1 LEU 84 - H GLU 385 far 7 100 8 - 3.9-8.5 QD2 LEU 89 - H GLU 385 far 0 100 0 - 5.2-12.1 QD2 LEU 89 - H GLU 85 far 0 100 0 - 5.5-11.2 QD1 LEU 65 - H GLU 385 far 0 95 0 - 7.2-11.9 QD1 LEU 65 - H GLU 85 far 0 95 0 - 8.4-11.6 Violated in 1 structures by 0.00 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 0 out of 6 assignments used, quality = 0.00: HB2 LEU 87 + H LEU 86 far 10 100 10 - 3.7-5.9 HB2 LEU 87 + H LEU 386 far 2 100 3 - 3.7-9.0 HB VAL 88 + H LEU 386 far 0 99 0 - 4.3-11.4 HB VAL 88 + H LEU 86 far 0 99 0 - 5.6-8.8 HG2 GLU 41 + H LEU 386 far 0 93 0 - 6.7-23.3 HG2 GLU 41 + H LEU 86 far 0 93 0 - 9.5-20.7 Violated in 16 structures by 0.77 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 10 assignments used, quality = 0.00: HB2 MET 83 + H LEU 86 far 0 95 0 - 4.8-6.7 HG3 GLU 41 + H LEU 386 far 0 95 0 - 5.2-22.7 HG3 GLU 113 + H LEU 86 far 0 89 0 - 5.9-17.1 HG3 GLU 81 + H LEU 86 far 0 95 0 - 6.9-9.4 HB2 MET 83 + H LEU 386 far 0 95 0 - 7.2-12.1 HG3 GLU 81 + H LEU 386 far 0 95 0 - 8.0-16.3 HG3 GLU 113 + H LEU 386 far 0 89 0 - 9.2-15.8 HB VAL 77 + H LEU 86 far 0 90 0 - 9.6-14.8 HG3 GLU 41 + H LEU 86 far 0 95 0 - 9.9-20.0 HB VAL 77 + H LEU 386 far 0 90 0 - 9.9-17.6 Violated in 20 structures by 2.04 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 6 assignments used, quality = 0.00: QB GLN 82 + H LEU 86 far 0 89 0 - 5.7-7.8 QB ARG 70 + H LEU 386 far 0 100 0 - 6.0-12.2 QG PRO 75 + H LEU 386 far 0 100 0 - 6.4-15.3 QB ARG 70 + H LEU 86 far 0 100 0 - 6.7-12.5 QG PRO 75 + H LEU 86 far 0 100 0 - 7.8-12.8 QB GLN 82 + H LEU 386 far 0 89 0 - 9.2-13.3 Violated in 20 structures by 2.30 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 1 out of 16 assignments used, quality = 0.21: HG LEU 86 + H LEU 86 OK 21 76 30 93 1.8-3.9 2.1/3077=44, 2.1/1099=42, 3.0/1096=36, 3075=30...(10) HB2 LEU 86 - H LEU 86 far 7 87 8 - 2.8-3.7 HG LEU 87 - H LEU 86 far 0 68 0 - 3.2-6.0 HG LEU 87 - H LEU 386 far 0 68 0 - 3.2-9.0 QB LEU 84 - H LEU 386 far 0 65 0 - 3.2-8.6 HG LEU 86 - H LEU 386 far 0 76 0 - 3.3-10.6 QB LEU 84 - H LEU 86 far 0 65 0 - 3.7-5.0 HB2 LEU 86 - H LEU 386 far 0 87 0 - 4.3-11.3 HB3 GLU 41 - H LEU 386 far 0 95 0 - 4.8-20.9 QE MET 83 - H LEU 86 far 0 98 0 - 6.7-8.1 HB3 ARG 74 - H LEU 86 far 0 92 0 - 7.4-14.8 HB3 GLU 41 - H LEU 86 far 0 95 0 - 7.7-18.5 HG2 ARG 78 - H LEU 86 far 0 93 0 - 8.5-15.0 QE MET 83 - H LEU 386 far 0 98 0 - 8.9-11.2 HB2 LEU 45 - H LEU 386 far 0 65 0 - 9.4-22.7 HB3 ARG 74 - H LEU 386 far 0 92 0 - 9.5-16.6 Violated in 17 structures by 0.71 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 10 assignments used, quality = 0.95: HB3 LEU 86 + H LEU 86 OK 95 96 100 100 2.4-3.6 3.9=82, 3.0/1095=69, 3.1/3077=54, 3.1/1099=52...(15) HB3 LEU 89 - H LEU 386 far 0 99 0 - 4.0-10.8 HB3 LEU 89 - H LEU 86 far 0 99 0 - 4.5-8.4 HB3 LEU 86 - H LEU 386 far 0 96 0 - 5.1-10.7 HB3 LEU 65 - H LEU 386 far 0 76 0 - 7.6-12.7 HB3 LEU 65 - H LEU 86 far 0 76 0 - 7.8-13.6 HB3 LEU 62 - H LEU 386 far 0 96 0 - 8.0-15.5 HB3 LEU 62 - H LEU 86 far 0 96 0 - 9.3-15.7 Violated in 1 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 5.50 A increased from 4.56 A): 2 out of 8 assignments used, quality = 0.91: QD2 LEU 87 + H LEU 86 OK 86 99 88 100 2.3-5.7 2.1/3099=96, 4.7/359=79, 3.1/3103=68, 3.1/3105=66...(15) QD2 LEU 87 + H LEU 386 OK 32 99 38 87 3.6-7.1 3127/3099=36, 354/3105=26, 3124/3016=24, 1106/363=24...(8) QD2 LEU 68 - H LEU 386 far 0 73 0 - 7.3-15.7 HG LEU 65 - H LEU 386 far 0 92 0 - 8.8-14.1 QD2 LEU 68 - H LEU 86 far 0 73 0 - 8.9-14.8 HG LEU 65 - H LEU 86 far 0 92 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 10 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.2-3.3 3077=100, 2.1/1095=84, 2.1/1099=66, 339/3.0=59...(15) QD2 LEU 86 - H LEU 386 far 2 100 3 - 3.5-9.0 QG1 VAL 88 - H LEU 386 far 0 90 0 - 5.4-10.5 QG1 VAL 88 - H LEU 86 far 0 90 0 - 5.7-7.8 QG2 VAL 77 - H LEU 86 far 0 100 0 - 6.7-12.2 QG1 VAL 77 - H LEU 86 far 0 96 0 - 7.9-11.8 QG2 VAL 77 - H LEU 386 far 0 100 0 - 8.1-14.8 QG1 VAL 77 - H LEU 386 far 0 96 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 86 + H LEU 86 OK 90 97 93 100 1.5-3.8 3080=96, 2.1/1095=87, 2.1/3077=72, 3.1/1096=56...(16) QD1 LEU 86 - H LEU 386 far 0 97 0 - 4.1-10.0 Violated in 4 structures by 0.03 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 73 + H LEU 386 far 0 99 0 - 5.3-9.8 QD1 LEU 73 + H LEU 86 far 0 99 0 - 5.5-7.4 HB3 ARG 44 + H LEU 386 far 0 99 0 - 6.7-19.1 QD2 LEU 62 + H LEU 86 far 0 100 0 - 7.2-13.1 QD2 LEU 62 + H LEU 386 far 0 100 0 - 7.5-10.8 HB3 ARG 44 + H LEU 86 far 0 99 0 - 7.7-16.5 Violated in 14 structures by 0.50 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + H LEU 86 far 17 100 18 - 3.8-6.5 QD2 LEU 73 + H LEU 386 far 0 100 0 - 4.4-8.3 Violated in 15 structures by 0.97 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 5.50 A increased from 4.45 A): 2 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + H LEU 87 OK 86 100 88 98 3.4-5.5 1788=69, 3133/1104=58, 3132/3100=45, 3134/4.7=45...(9) QD2 LEU 73 + H LEU 387 OK 39 100 40 98 3.9-8.2 8186/4.6=72, 8187/5.1=64, 3134/4.6=33, 1788=31...(10) Violated in 4 structures by 0.12 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 73 + H LEU 387 far 8 100 8 - 4.3-9.0 QD1 LEU 73 + H LEU 87 far 0 100 0 - 5.0-7.3 HB3 ARG 44 + H LEU 387 far 0 93 0 - 5.2-17.0 QD2 LEU 62 + H LEU 87 far 0 100 0 - 6.0-11.8 QD2 LEU 62 + H LEU 387 far 0 100 0 - 6.2-10.0 HB3 ARG 44 + H LEU 87 far 0 93 0 - 7.3-14.7 Violated in 12 structures by 0.37 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 12 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.5-3.3 3096=63, 3.1/1110=50, 2.1/3100=47, 348/2.9=37...(20) QD1 LEU 87 - H LEU 387 far 15 99 15 - 2.8-6.7 QD2 LEU 89 - H LEU 387 far 12 100 13 - 2.8-9.6 QD2 LEU 89 - H LEU 87 far 2 100 3 - 3.2-8.1 QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.5-6.2 QD1 LEU 84 - H LEU 387 far 0 99 0 - 4.5-8.2 QD1 LEU 65 - H LEU 87 far 0 83 0 - 4.9-8.9 QD1 LEU 65 - H LEU 387 far 0 83 0 - 4.9-9.4 QD2 LEU 45 - H LEU 387 far 0 100 0 - 8.2-19.2 QD2 LEU 45 - H LEU 87 far 0 100 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 1 out of 10 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.3-3.4 3077/359=63, 339/3.6=60, 3049/1104=57, 5.0=53...(16) QD2 LEU 86 - H LEU 387 poor 13 99 25 53 3.3-7.9 2998/3011=28, 3049/3096=9, 1090/357=9, 3049/3096=7...(7) QG1 VAL 88 - H LEU 387 far 4 76 5 - 4.1-9.2 QG1 VAL 88 - H LEU 87 far 2 76 3 - 3.6-6.4 QG2 VAL 77 - H LEU 87 far 0 100 0 - 6.7-13.2 QG1 VAL 77 - H LEU 87 far 0 85 0 - 7.9-12.5 QG2 VAL 77 - H LEU 387 far 0 100 0 - 8.4-14.5 QG1 VAL 77 - H LEU 387 far 0 85 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 4.38 A increased from 3.69 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.6-4.3 2.1/1104=91, 4.7=81, 2.1/3100=75, 3.1/1110=74...(19) QD2 LEU 87 + H LEU 387 OK 41 100 43 97 1.9-6.1 3127/3100=26, 3091=26, 354/4.0=25, 8222/1788=25...(23) HG LEU 65 - H LEU 387 far 0 78 0 - 6.4-11.9 HG LEU 65 - H LEU 87 far 0 78 0 - 6.6-12.6 Violated in 0 structures by 0.00 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.75 A increased from 4.23 A): 2 out of 4 assignments used, quality = 0.84: QG2 VAL 88 + H LEU 87 OK 80 87 93 100 2.8-4.7 4.0/369=71, 4.1/366=55, 6.6=38, 6.6/1104=35...(13) QG2 VAL 88 + H LEU 387 OK 22 87 53 49 3.0-8.0 1121/369=19, 357/6.3=10, 6.6/1106=9, 6.6/3096=6...(9) Violated in 1 structures by 0.01 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.81 A increased from 4.05 A): 1 out of 10 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 3.4-4.6 4.6=100 HB3 LEU 89 - H LEU 387 poor 8 100 28 28 2.1-10.3 1120/369=8, 6.4/1107=7, 8.3/1106=6, 3188/7.9=6 HB3 LEU 89 - H LEU 87 far 8 100 8 - 4.3-7.3 HB3 LEU 86 - H LEU 387 far 5 100 5 - 2.7-10.5 HB3 LEU 65 - H LEU 387 far 0 90 0 - 5.0-9.9 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.1-11.6 HB3 LEU 62 - H LEU 387 far 0 85 0 - 7.3-14.4 HB3 LEU 62 - H LEU 87 far 0 85 0 - 8.0-14.7 Violated in 0 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 0 out of 17 assignments used, quality = 0.00: HG LEU 87 + H LEU 87 poor 19 68 28 - 1.8-4.6 HG LEU 86 + H LEU 87 far 11 76 15 - 2.5-5.4 HB2 LEU 86 + H LEU 87 far 4 87 5 - 2.0-4.5 HB2 LEU 86 + H LEU 387 far 2 87 3 - 2.0-10.5 HG LEU 86 + H LEU 387 far 2 76 3 - 2.3-9.7 HG LEU 87 + H LEU 387 far 2 68 3 - 1.9-8.0 QB LEU 84 + H LEU 387 far 0 65 0 - 3.2-7.4 QB LEU 84 + H LEU 87 far 0 65 0 - 3.6-4.7 HB3 GLU 41 + H LEU 387 far 0 95 0 - 4.4-19.0 QE MET 83 + H LEU 87 far 0 98 0 - 6.8-8.9 HB2 LEU 45 + H LEU 387 far 0 65 0 - 7.9-20.7 HB3 ARG 74 + H LEU 87 far 0 92 0 - 8.0-14.0 QE MET 83 + H LEU 387 far 0 98 0 - 8.1-11.5 HB3 GLU 41 + H LEU 87 far 0 95 0 - 8.2-16.6 HG2 ARG 78 + H LEU 87 far 0 93 0 - 9.8-16.1 QB ARG 48 + H LEU 387 far 0 100 0 - 9.8-16.7 HB3 ARG 74 + H LEU 387 far 0 92 0 - 10.0-16.8 Violated in 10 structures by 0.08 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.58 A increased from 3.37 A): 1 out of 5 assignments used, quality = 0.97: HB2 LEU 87 + H LEU 87 OK 97 100 98 99 2.1-3.6 4.0=74, 3.1/1104=55, 3.0/3100=43, 4.2/369=39...(16) HB2 LEU 87 - H LEU 387 far 12 100 13 - 1.3-7.6 HB VAL 88 - H LEU 387 far 5 100 5 - 2.8-9.9 HB VAL 88 - H LEU 87 far 0 100 0 - 4.6-6.8 HG2 GLU 41 - H LEU 387 far 0 99 0 - 7.0-21.5 Violated in 4 structures by 0.03 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 95 + H ALA 95 OK 97 100 98 100 2.0-2.8 2.9=99, 3.6/445=33, 1725/431=16, 3232/3241=10...(9) QB ALA 95 - H ALA 395 far 2 100 3 - 2.6-7.6 QG ARG 48 - H ALA 395 far 0 100 0 - 5.2-12.8 QG ARG 48 - H ALA 95 far 0 100 0 - 6.7-14.1 HG LEU 45 - H ALA 395 far 0 100 0 - 9.9-21.2 QG ARG 66 - H ALA 395 far 0 78 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 5.50 A increased from 4.77 A): 2 out of 2 assignments used, quality = 0.75: QD2 LEU 96 + H ALA 95 OK 67 99 68 100 2.0-6.0 2.1/1113=79, 4.9/445=77, 3311/1111=73, ~3332=66...(15) QD2 LEU 96 + H ALA 395 OK 25 99 48 52 3.4-10.0 3260/7.0=17, 3311/8163=12, 8177/7.6=10, 3350=10...(9) Violated in 6 structures by 0.06 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 5.50 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.69: QD1 LEU 96 + H ALA 95 OK 69 81 85 100 2.1-5.9 4.9/445=77, 3332/3.4=76, 5.7/1111=67, 2.1/1112=58...(18) QD1 LEU 96 - H ALA 395 poor 18 81 23 - 4.7-8.9 Violated in 6 structures by 0.07 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.27: QB TYR 52 + H ALA 395 OK 27 100 28 100 4.9-6.6 1713/2.9=89, ~8175=62, ~246=54, ~1727=40...(10) QB TYR 52 - H ALA 95 poor 17 100 48 37 4.4-12.2 1713/8163=15, 2061/3.4=10, ~1717=7, ~789=6 HB2 ASP 120 - H ALA 395 far 0 73 0 - 8.5-18.4 Violated in 16 structures by 0.77 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A): 0 out of 4 assignments used, quality = 0.00: HB3 CYS 69 + H VAL 388 far 12 99 13 - 2.1-9.5 HG2 PRO 112 + H VAL 388 far 6 78 8 - 4.0-9.4 HG2 PRO 112 + H VAL 88 far 4 78 5 - 4.3-8.7 HB3 CYS 69 + H VAL 88 far 2 99 3 - 3.6-8.7 Violated in 15 structures by 0.44 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.70 A increased from 3.12 A): 2 out of 5 assignments used, quality = 0.99: HB VAL 88 + H VAL 88 OK 97 99 100 98 2.3-3.7 3.9=82, 2.1/1121=58, 2.1/2768=40, 4.5/401=30...(11) HB2 LEU 87 + H VAL 88 OK 69 100 70 98 1.5-4.4 4.2=68, 1.8/1119=52, 1110/369=49, 3.1/3098=28...(14) HB VAL 88 - H VAL 388 poor 20 99 20 - 2.2-7.5 HB2 LEU 87 - H VAL 388 poor 19 100 25 75 0.9-6.9 3107=15, 350/3.6=14, 354/5.1=13, 3.0/371=13...(14) HG2 GLU 41 - H VAL 388 far 0 93 0 - 9.1-20.4 Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 0 out of 15 assignments used, quality = 0.00: HG LEU 87 + H VAL 88 far 14 96 15 - 2.8-5.7 HG LEU 87 + H VAL 388 far 14 96 15 - 2.9-8.2 HG LEU 86 + H VAL 388 far 5 98 5 - 3.4-10.1 HG3 PRO 112 + H VAL 388 far 4 71 5 - 3.3-9.9 HG3 PRO 112 + H VAL 88 far 4 71 5 - 3.3-9.8 HG LEU 86 + H VAL 88 far 0 98 0 - 5.0-7.9 HG LEU 84 + H VAL 88 far 0 78 0 - 5.9-9.3 HB3 GLU 41 + H VAL 388 far 0 100 0 - 6.2-18.0 HG LEU 84 + H VAL 388 far 0 78 0 - 6.2-11.2 QE MET 83 + H VAL 388 far 0 76 0 - 8.5-12.7 QB ARG 48 + H VAL 388 far 0 93 0 - 8.6-15.2 QE MET 83 + H VAL 88 far 0 76 0 - 8.9-10.8 HB3 GLU 41 + H VAL 88 far 0 100 0 - 9.3-16.7 HB3 ARG 74 + H VAL 88 far 0 100 0 - 9.4-16.1 QB ARG 48 + H VAL 88 far 0 93 0 - 9.8-13.9 Violated in 11 structures by 0.18 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 4.05 A increased from 3.82 A): 1 out of 6 assignments used, quality = 0.65: HB3 LEU 87 + H VAL 88 OK 65 71 93 99 1.5-4.3 4.2=89, 4.0/369=54, 3.1/3098=35, 1.8/1117=31...(11) HB3 LEU 87 - H VAL 388 poor 16 71 30 73 1.1-7.3 1.8/3107=17, 3.1/3093=16, 3.0/371=15, 3.1/3098=14...(12) HG LEU 89 - H VAL 388 far 7 89 8 - 3.7-8.8 HG LEU 89 - H VAL 88 far 2 89 3 - 3.8-7.4 Violated in 1 structures by 0.01 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 5.40 A increased from 4.55 A): 3 out of 10 assignments used, quality = 0.97: HB3 LEU 89 + H VAL 88 OK 94 99 95 99 3.3-5.4 1131/4.7=75, 4.6/405=41, 6.4/1121=38, 7.5=38...(12) HB3 LEU 86 + H VAL 88 OK 35 100 35 99 3.8-7.2 4.6/369=76, 3.9/370=59, 6.9/1119=33, 7.8=33...(11) HB3 LEU 89 + H VAL 388 OK 28 99 33 88 1.7-7.9 3188/4.7=17, 1131/365=16, 6.4/2768=16, 852/6.5=14...(20) HB3 LEU 65 - H VAL 388 poor 20 97 33 62 3.8-7.9 2364/4.0=36, ~3140=25, 3.1/1123=10, 2364/2768=9 HB3 LEU 65 - H VAL 88 poor 19 97 20 - 4.4-9.1 HB3 LEU 86 - H VAL 388 far 7 100 8 - 2.0-10.7 HB3 LEU 62 - H VAL 388 far 0 71 0 - 5.7-11.3 HB3 LEU 62 - H VAL 88 far 0 71 0 - 5.8-11.7 Violated in 0 structures by 0.00 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 2 out of 4 assignments used, quality = 0.96: QG2 VAL 88 + H VAL 88 OK 94 100 100 95 1.3-2.4 3161=65, 2.1/3160=46, 2.1/2768=32, 4.1/401=26...(10) QG2 VAL 88 + H VAL 388 OK 33 100 45 74 1.4-6.2 3161=23, 2.1/2768=16, 676/3.0=15, ~635=7...(15) Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.94 A increased from 3.71 A): 2 out of 10 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 2.2-3.9 4.0=98, 2.1/3160=66, 2.1/1121=63, 4.1/401=38...(15) QG1 VAL 88 + H VAL 388 OK 50 100 55 91 2.2-6.9 2768=32, 2.1/1121=22, 677/3.0=21, 3135/3.9=16...(23) QD2 LEU 86 - H VAL 88 poor 20 81 28 89 3.5-5.0 5.0/369=38, 3049/5.0=29, 3052/4.2=27, 4.8/370=26...(10) QD2 LEU 86 - H VAL 388 far 10 81 13 - 2.9-8.1 QD1 LEU 93 - H VAL 388 far 0 73 0 - 6.3-11.2 QD1 LEU 93 - H VAL 88 far 0 73 0 - 8.0-10.6 QG2 VAL 77 - H VAL 88 far 0 71 0 - 8.9-14.9 QG1 VAL 77 - H VAL 88 far 0 99 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 4.41 A increased from 3.92 A): 4 out of 11 assignments used, quality = 0.96: QD1 LEU 87 + H VAL 88 OK 90 100 90 100 2.5-4.6 5.0=69, 1104/369=69, 3.1/1119=54, 348/3.6=50...(18) QD1 LEU 87 + H VAL 388 OK 37 100 40 91 2.8-6.9 3098=25, 2.1/3093=22, 3116/5.1=17, 353/4.6=16...(17) QD2 LEU 89 + H VAL 88 OK 25 100 28 91 2.0-6.9 4.7/401=41, 4.8/405=26, 3.1/1120=24, 7.2=23...(9) QD1 LEU 65 + H VAL 388 OK 23 95 35 70 3.3-6.5 8282/4.0=58, ~3140=20, 3.1/1120=5, 2361/2316=3 QD2 LEU 89 - H VAL 388 poor 20 100 30 65 2.0-8.3 3198/4.7=13, 4.7/365=9, 6.5/2768=9, 856/6.5=8...(14) QD1 LEU 65 - H VAL 88 far 17 95 18 - 3.1-6.6 QD1 LEU 84 - H VAL 388 far 0 100 0 - 4.6-9.6 QD1 LEU 84 - H VAL 88 far 0 100 0 - 5.7-8.0 QD2 LEU 45 - H VAL 388 far 0 97 0 - 8.3-17.8 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 1 out of 8 assignments used, quality = 0.23: QD2 LEU 62 + H VAL 88 OK 23 100 25 93 4.4-9.6 3148/4.0=44, 3141/3.0=33, 8207/4.0=32, 2314/4.7=27...(12) QD2 LEU 62 - H VAL 388 far 12 100 13 - 4.7-7.5 HB3 ARG 44 - H VAL 388 far 2 93 3 - 4.6-15.6 QD1 LEU 73 - H VAL 88 far 0 100 0 - 5.6-9.0 QD1 LEU 73 - H VAL 388 far 0 100 0 - 6.1-9.9 HB3 ARG 44 - H VAL 88 far 0 93 0 - 7.4-14.2 Violated in 17 structures by 2.15 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 0 out of 8 assignments used, quality = 0.00: HG2 PRO 112 + H LEU 389 poor 20 60 33 - 2.4-7.9 HG2 PRO 112 + H LEU 89 poor 12 60 20 - 2.5-8.3 HB3 CYS 69 + H LEU 389 far 0 100 0 - 4.2-12.4 HB3 CYS 69 + H LEU 89 far 0 100 0 - 6.2-11.3 HG2 GLN 59 + H GLN 101 far 0 86 0 - 6.2-19.6 HG3 GLN 64 + H LEU 89 far 0 71 0 - 8.2-15.3 HG3 GLN 64 + H LEU 389 far 0 71 0 - 9.2-13.8 HG2 GLN 59 + H LEU 89 far 0 100 0 - 9.3-16.1 Violated in 8 structures by 0.43 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.85 A increased from 3.24 A): 2 out of 10 assignments used, quality = 0.92: QG GLU 99 + H GLN 101 OK 74 75 100 98 3.4-3.8 3450/231=46, 1613/1677=41, 3477/3493=36, 3457/3494=35...(14) HB VAL 88 + H LEU 89 OK 69 100 73 95 1.2-4.6 4.5=63, 2.1/1138=38, 3.9/401=38, 2.1/3166=37...(11) HB2 LEU 87 - H LEU 389 poor 20 100 20 - 1.6-9.8 HB VAL 88 - H LEU 389 poor 20 100 28 73 2.5-6.4 2.1/3166=18, 356/3.6=14, 3135/4.3=14, 3159=13...(12) HB2 LEU 87 - H LEU 89 far 7 100 8 - 3.3-6.9 QG GLU 125 - H GLN 101 far 0 68 0 - 7.3-15.9 QG GLU 125 - H GLN 401 far 0 68 0 - 8.1-26.5 HB2 PRO 126 - H GLN 401 far 0 81 0 - 8.7-30.9 HG2 GLU 41 - H LEU 389 far 0 99 0 - 9.3-22.9 QB GLN 107 - H GLN 101 far 0 58 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 10 assignments used, quality = 0.96: HB3 LEU 89 + H LEU 89 OK 96 99 100 97 2.0-3.2 3.9=74, 4.6/404=33, 3.1/3198=27, 3.1/3196=26...(15) HB3 LEU 89 - H LEU 389 far 17 99 18 - 1.5-7.5 HB3 LEU 86 - H LEU 89 far 2 100 3 - 3.5-9.2 HB3 LEU 65 - H LEU 389 far 2 97 3 - 2.6-8.2 HB3 LEU 62 - H LEU 389 far 2 71 3 - 2.9-10.4 HB3 LEU 62 - H LEU 89 far 2 71 3 - 3.5-11.3 HB3 LEU 65 - H LEU 89 far 0 97 0 - 4.4-9.5 HB3 LEU 86 - H LEU 389 far 0 100 0 - 4.4-11.2 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 0 out of 10 assignments used, quality = 0.00: QD1 LEU 65 - H LEU 89 poor 19 93 20 - 2.6-6.1 QD1 LEU 65 - H LEU 389 poor 12 93 23 59 2.5-6.3 8282/4.3=38, 1147/404=17, 2261/2314=7, 2261/1133=7...(6) QD1 LEU 87 - H LEU 389 far 6 63 10 - 2.9-9.2 QD1 LEU 87 - H LEU 89 far 0 63 0 - 4.7-7.3 QD1 LEU 84 - H LEU 389 far 0 63 0 - 6.2-12.2 HG LEU 73 - H LEU 389 far 0 73 0 - 6.6-15.9 QD1 LEU 84 - H LEU 89 far 0 63 0 - 7.3-11.4 HG LEU 73 - H LEU 89 far 0 73 0 - 9.1-14.3 Violated in 9 structures by 0.15 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.50 A increased from 5.10 A): 2 out of 8 assignments used, quality = 0.78: QD2 LEU 62 + H LEU 389 OK 54 100 55 99 2.4-7.0 2262/4.3=49, 2261/1132=42, 3177/2.9=35, 3148/4.3=32...(19) QD2 LEU 62 + H LEU 89 OK 52 100 53 100 2.4-8.0 1124/4.7=58, 3148/4.1=47, 3177/3.0=46, 2314=44...(20) HB3 ARG 44 - H LEU 389 far 2 93 3 - 4.5-17.8 QD1 LEU 73 - H LEU 389 far 0 100 0 - 6.9-12.6 QD1 LEU 73 - H LEU 89 far 0 100 0 - 7.7-11.5 HB3 ARG 44 - H LEU 89 far 0 93 0 - 8.9-15.5 Violated in 3 structures by 0.07 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 1 out of 16 assignments used, quality = 0.97: HB2 GLN 101 + H GLN 101 OK 97 99 100 98 2.1-2.9 1.8/1135=53, 3535=46, 1213/467=34, 3.0/4105=25...(19) HG3 GLN 101 - H GLN 101 far 12 97 13 - 2.7-4.4 QB GLU 99 - H GLN 101 far 0 87 0 - 4.7-5.1 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.3-6.1 HB3 PRO 58 - H GLN 401 far 0 97 0 - 6.6-8.5 HB3 PRO 58 - H GLN 101 far 0 97 0 - 7.1-15.6 HB2 GLU 41 - H LEU 389 far 0 80 0 - 7.3-21.7 QG PRO 126 - H GLN 401 far 0 100 0 - 7.9-27.6 HB2 GLU 125 - H GLN 101 far 0 100 0 - 8.1-17.1 HG3 GLN 101 - H GLN 401 far 0 97 0 - 8.7-13.8 QB PRO 75 - H LEU 389 far 0 56 0 - 8.8-18.4 HG LEU 68 - H LEU 389 far 0 58 0 - 9.1-15.1 HB2 GLU 125 - H GLN 401 far 0 100 0 - 9.4-28.1 HG3 GLN 101 - H LEU 389 far 0 81 0 - 9.6-19.9 HB3 PRO 58 - H LEU 389 far 0 81 0 - 9.7-14.9 HB3 PRO 58 - H LEU 89 far 0 81 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.50 A increased from 3.11 A): 1 out of 21 assignments used, quality = 0.71: HB3 GLN 101 + H GLN 101 OK 71 71 100 100 2.2-3.6 1.8/1134=85, 4.0=65, 3.0/4105=37, 4.4/467=34...(21) HB2 LEU 65 - H LEU 389 far 1 46 3 - 3.4-7.9 HB2 LEU 65 - H LEU 89 far 0 46 0 - 4.2-8.8 HG LEU 93 - H LEU 389 far 0 64 0 - 4.5-13.3 HB VAL 104 - H GLN 101 far 0 97 0 - 4.6-7.4 HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.7-7.0 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.2-6.3 QB ARG 123 - H GLN 401 far 0 100 0 - 6.2-21.1 HG LEU 93 - H GLN 401 far 0 81 0 - 6.4-16.3 QB ARG 123 - H GLN 101 far 0 100 0 - 6.6-10.9 HB3 PRO 126 - H GLN 401 far 0 99 0 - 7.0-29.4 HG LEU 93 - H LEU 89 far 0 64 0 - 7.1-10.9 HG LEU 93 - H GLN 101 far 0 81 0 - 7.2-12.3 QB ARG 70 - H LEU 389 far 0 87 0 - 7.8-14.2 HB3 GLU 60 - H GLN 101 far 0 60 0 - 8.2-21.3 QB ARG 70 - H LEU 89 far 0 87 0 - 8.3-13.2 QG PRO 75 - H LEU 389 far 0 81 0 - 9.0-17.7 HB3 GLN 101 - H GLN 401 far 0 71 0 - 9.2-14.8 HB2 PRO 109 - H LEU 389 far 0 75 0 - 9.3-15.2 HB3 PRO 98 - H GLN 401 far 0 95 0 - 9.5-19.4 QB GLN 82 - H LEU 389 far 0 60 0 - 9.8-15.8 Violated in 3 structures by 0.01 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 4.03 A increased from 3.23 A): 1 out of 18 assignments used, quality = 0.92: HB ILE 100 + H GLN 101 OK 92 100 93 100 2.6-4.2 3494=96, 3.0/474=68, 2.1/1677=64, 3495/454=62...(21) HG3 PRO 112 - H LEU 89 poor 17 86 20 - 2.5-8.0 HG3 PRO 112 - H LEU 389 far 13 86 15 - 1.5-8.4 HG LEU 87 - H LEU 389 far 2 84 3 - 3.6-10.4 HG2 GLN 91 - H LEU 389 far 0 64 0 - 4.7-10.6 HG2 ARG 103 - H GLN 101 far 0 90 0 - 4.8-6.5 HG LEU 87 - H LEU 89 far 0 84 0 - 4.8-8.8 HG LEU 86 - H LEU 89 far 0 81 0 - 4.9-10.3 HG LEU 86 - H LEU 389 far 0 81 0 - 5.9-11.4 HG2 ARG 123 - H GLN 401 far 0 100 0 - 5.9-21.8 HB3 GLU 41 - H LEU 389 far 0 64 0 - 6.3-20.5 HG2 GLN 91 - H LEU 89 far 0 64 0 - 6.6-8.8 HG2 ARG 123 - H GLN 101 far 0 100 0 - 6.9-11.0 HB3 ARG 124 - H GLN 101 far 0 87 0 - 7.1-16.3 HG LEU 84 - H LEU 389 far 0 87 0 - 7.7-13.9 HB3 ARG 124 - H GLN 401 far 0 87 0 - 8.3-27.8 HG LEU 84 - H LEU 89 far 0 87 0 - 8.4-13.1 HB ILE 100 - H GLN 401 far 0 100 0 - 8.8-16.5 Violated in 2 structures by 0.01 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 10 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 100 100 100 100 1.9-3.2 237/454=58, 3493=57, 2.9/1136=53, 2.1/3489=52...(19) HB2 LEU 96 + H GLN 101 OK 26 63 43 98 2.2-5.8 3.1/1140=45, 3.1/1141=35, 4096/4109=35, 3339/2.9=25...(15) QG ARG 66 - H LEU 389 far 3 68 5 - 3.8-9.5 QG ARG 66 - H LEU 89 far 0 68 0 - 4.3-9.6 HB3 LEU 122 - H GLN 101 far 0 100 0 - 6.1-9.9 QB ALA 63 - H LEU 389 far 0 60 0 - 6.9-11.2 QB ALA 63 - H LEU 89 far 0 60 0 - 7.0-11.6 HB2 LEU 96 - H GLN 401 far 0 63 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 2 out of 8 assignments used, quality = 0.83: QG2 VAL 88 + H LEU 89 OK 77 83 95 97 1.1-4.2 4.1=83, 4.0/365=31, 2.1/3166=24, 2.1/3159=23...(13) QG2 VAL 88 + H LEU 389 OK 25 83 40 76 1.7-5.7 676/3.6=17, 8232/3811=12, 2.1/3166=12, 3161/4.7=11...(17) QG1 VAL 119 - H GLN 101 far 0 65 0 - 4.0-6.4 QG1 VAL 119 - H GLN 401 far 0 65 0 - 5.8-13.0 QG1 VAL 119 - H LEU 389 far 0 51 0 - 8.7-14.4 QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.82 A increased from 3.22 A): 5 out of 25 assignments used, quality = 0.98: QQG VAL 104 + H GLN 101 OK 78 85 93 99 3.1-4.1 3501/2.9=66, 1211/467=45, 3517/1134=42, 3591/1140=40...(17) QG1 VAL 88 + H LEU 89 OK 63 74 88 98 1.0-3.8 4.1=79, 2.1/1138=51, 4.0/365=30, 2.1/3159=22...(13) QD1 ILE 100 + H GLN 101 OK 51 97 53 100 2.5-4.2 3489=60, 2.1/1137=56, 3488/454=54, 3.2/1136=51...(19) QG1 VAL 88 + H LEU 389 OK 32 74 53 83 1.9-6.6 2.1/1138=17, 2760/468=15, 677/3.6=15, 3166=14...(19) QG2 ILE 100 + H GLN 101 OK 22 98 23 100 3.7-4.3 1677=72, 2.1/1136=64, 422/3.6=59, 1674/454=56...(19) HB3 LEU 96 - H GLN 101 far 8 60 13 - 3.0-6.5 QD1 LEU 122 - H GLN 101 far 4 78 5 - 3.7-6.7 QD2 LEU 86 - H LEU 89 far 0 87 0 - 3.9-7.4 QD2 LEU 86 - H LEU 389 far 0 87 0 - 4.0-9.5 QD2 LEU 122 - H GLN 101 far 0 76 0 - 4.5-8.9 QD1 ILE 100 - H GLN 401 far 0 97 0 - 6.4-14.4 QG2 ILE 100 - H GLN 401 far 0 98 0 - 7.2-15.2 QD2 LEU 118 - H GLN 101 far 0 73 0 - 7.4-9.8 QQG VAL 104 - H LEU 389 far 0 68 0 - 7.8-13.5 QD2 LEU 118 - H GLN 401 far 0 73 0 - 8.2-12.6 QD1 LEU 122 - H GLN 401 far 0 78 0 - 8.4-15.6 QQG VAL 104 - H GLN 401 far 0 85 0 - 8.9-10.2 QQG VAL 104 - H LEU 89 far 0 68 0 - 9.1-11.6 QD2 LEU 118 - H LEU 389 far 0 58 0 - 9.2-14.4 HB3 LEU 96 - H GLN 401 far 0 60 0 - 9.3-12.5 QG2 VAL 77 - H LEU 89 far 0 86 0 - 9.6-17.0 QD2 LEU 118 - H LEU 89 far 0 58 0 - 9.7-14.2 HB3 LEU 96 - H LEU 389 far 0 46 0 - 9.8-18.4 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 6 assignments used, quality = 0.95: QD1 LEU 96 + H GLN 101 OK 95 100 95 100 2.4-4.5 3331/2.9=77, 4062/1134=59, 2.1/1141=59, 3463/1136=51...(23) QD1 LEU 96 - H GLN 401 far 0 100 0 - 7.4-10.6 QD1 LEU 96 - H LEU 389 far 0 87 0 - 8.0-14.3 QD1 LEU 96 - H LEU 89 far 0 87 0 - 9.8-12.6 Violated in 2 structures by 0.01 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.90: QD2 LEU 96 + H GLN 101 OK 90 92 98 100 2.0-5.2 2.1/1140=89, 3472/3489=69, 3502/2.9=66, 3464/1136=61...(23) QD2 LEU 96 - H GLN 401 far 0 92 0 - 6.6-11.7 QD2 LEU 96 - H LEU 389 far 0 75 0 - 7.2-15.4 QD2 LEU 96 - H LEU 89 far 0 75 0 - 10.0-13.2 Violated in 2 structures by 0.01 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 4 assignments used, quality = 0.00: HA CYS 69 + H GLU 90 far 0 68 0 - 6.6-13.0 HA CYS 69 + H GLU 390 far 0 68 0 - 6.9-14.0 HD3 ARG 70 + H GLU 390 far 0 78 0 - 8.0-14.9 HD3 ARG 70 + H GLU 90 far 0 78 0 - 9.4-15.0 Violated in 20 structures by 3.68 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.98: QB GLU 90 + H GLU 90 OK 98 100 100 98 2.0-2.8 3.3=95, 1157/403=36, 6.0/404=15, 6.4/406=8...(7) QB GLU 90 - H GLU 390 far 5 100 5 - 2.4-6.5 HG2 GLU 113 - H GLU 390 far 0 99 0 - 5.6-14.0 HG3 GLN 64 - H GLU 90 far 0 98 0 - 5.9-16.9 HG3 GLN 59 - H GLU 90 far 0 73 0 - 7.7-17.6 HG2 GLU 113 - H GLU 90 far 0 99 0 - 7.8-13.4 HG3 GLN 64 - H GLU 390 far 0 98 0 - 9.1-14.2 HG2 GLN 59 - H GLU 90 far 0 60 0 - 9.4-17.8 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A): 0 out of 11 assignments used, quality = 0.00: HB2 LEU 89 + H GLU 390 far 10 100 10 - 1.4-7.8 HB2 LEU 89 + H GLU 90 far 7 100 8 - 2.7-4.6 HG3 GLU 85 + H GLU 90 far 0 98 0 - 5.8-12.2 HB2 GLN 64 + H GLU 90 far 0 92 0 - 7.2-14.4 HG3 GLU 85 + H GLU 390 far 0 98 0 - 7.6-13.4 HG3 GLU 114 + H GLU 390 far 0 100 0 - 8.2-14.4 HB2 GLN 64 + H GLU 390 far 0 92 0 - 8.5-12.7 HG3 GLU 67 + H GLU 390 far 0 93 0 - 8.6-13.4 HG3 GLU 114 + H GLU 90 far 0 100 0 - 8.8-14.1 HG3 GLU 67 + H GLU 90 far 0 93 0 - 9.2-14.0 HG2 PRO 40 + H GLU 390 far 0 100 0 - 9.7-22.0 Violated in 16 structures by 0.55 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 89 - H GLU 390 poor 18 97 25 72 2.4-6.8 363/3.6=18, 3176/4.6=15, 3181/5.2=15, 3173/4.6=15...(11) HG LEU 89 - H GLU 90 far 2 97 3 - 3.8-5.1 HG3 PRO 109 - H GLU 90 far 0 65 0 - 7.6-13.4 HG3 PRO 109 - H GLU 390 far 0 65 0 - 8.0-15.0 HG2 ARG 70 - H GLU 390 far 0 76 0 - 9.2-15.8 Violated in 14 structures by 0.42 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 4.71 A increased from 3.96 A): 2 out of 9 assignments used, quality = 1.00: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 1.7-4.6 4.6=100 HB3 LEU 65 + H GLU 90 OK 31 97 35 91 2.1-10.4 3.0/1148=72, 3.1/1147=43, 2355/411=14, 3.1/2406=13...(8) HB3 LEU 89 - H GLU 390 poor 20 99 20 - 3.0-7.5 HB3 LEU 65 - H GLU 390 far 15 97 15 - 3.0-8.5 HB3 LEU 62 - H GLU 90 far 5 71 8 - 4.4-11.6 HB3 LEU 86 - H GLU 390 far 0 100 0 - 4.9-12.4 HB3 LEU 62 - H GLU 390 far 0 71 0 - 5.0-11.2 HB3 LEU 86 - H GLU 90 far 0 100 0 - 5.0-9.7 Violated in 0 structures by 0.00 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 2 out of 6 assignments used, quality = 0.41: QD1 LEU 65 + H GLU 90 OK 26 63 50 83 1.3-6.9 2.1/1148=60, 3219/6.4=15, 2368/411=12, 3.1/1146=10...(11) QD1 LEU 65 + H GLU 390 OK 20 63 48 68 1.3-5.9 1132/412=43, 8282/6.3=14, 8284/7.5=9, 3218/6.3=7...(9) QD2 LEU 93 - H GLU 390 far 0 90 0 - 4.8-10.7 QD2 LEU 93 - H GLU 90 far 0 90 0 - 5.2-8.8 HG LEU 73 - H GLU 390 far 0 97 0 - 7.5-16.7 Violated in 1 structures by 0.08 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 9 assignments used, quality = 0.00: HG LEU 65 - H GLU 90 poor 19 68 43 66 2.3-10.5 2.1/1147=46, 3.0/1146=13, 2.1/2406=12, 2380/411=9...(6) HG LEU 65 - H GLU 390 far 9 68 13 - 2.7-8.9 QD1 LEU 93 - H GLU 390 far 4 89 5 - 3.5-8.8 QD1 LEU 93 - H GLU 90 far 0 89 0 - 4.9-8.2 QD2 LEU 68 - H GLU 390 far 0 89 0 - 6.9-12.9 QD2 LEU 68 - H GLU 90 far 0 89 0 - 8.5-13.3 QD1 LEU 118 - H GLU 90 far 0 83 0 - 9.9-14.3 QD1 LEU 118 - H GLU 390 far 0 83 0 - 9.9-15.5 Violated in 10 structures by 0.27 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 1 out of 9 assignments used, quality = 0.45: QD PHE 92 + H GLN 391 OK 45 100 48 95 3.0-8.8 2760/1159=32, 147/2312=29, 2.4/1158=23, 3200/7.6=23...(19) QD PHE 92 - H GLN 91 far 0 100 0 - 5.2-6.5 H LEU 96 - H GLN 391 far 0 85 0 - 5.8-15.2 HZ PHE 92 - H GLN 391 far 0 73 0 - 6.7-13.3 H PHE 50 - H GLN 91 far 0 81 0 - 7.2-14.1 H LEU 96 - H GLN 91 far 0 85 0 - 8.2-11.8 HE22 GLN 59 - H GLN 91 far 0 100 0 - 8.2-16.4 H PHE 50 - H GLN 391 far 0 81 0 - 8.6-12.2 HZ PHE 92 - H GLN 91 far 0 73 0 - 9.1-10.7 Violated in 9 structures by 1.37 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.45: HZ PHE 47 + H GLN 391 OK 28 87 35 92 2.2-7.2 288/3.4=57, 85=40, 295/4.8=29, ~314=23...(8) HZ PHE 47 + H GLN 91 OK 23 87 35 77 2.6-7.9 2.2/98=39, 85=32, 292/1154=20, ~314=13...(7) H LEU 86 - H GLN 391 far 0 99 0 - 5.9-13.4 H LEU 86 - H GLN 91 far 0 99 0 - 7.3-12.6 HD1 TRP 72 - H GLN 391 far 0 81 0 - 8.7-15.8 HD1 TRP 72 - H GLN 91 far 0 81 0 - 9.6-16.0 Violated in 12 structures by 0.59 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 2 out of 11 assignments used, quality = 0.96: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.7-2.9 3.0=100 HA PHE 92 + H GLN 391 OK 31 97 45 70 1.5-8.7 3.7/1149=31, 3.0/420=15, 2394/1154=13, 3.0/1158=11...(13) HA GLN 91 - H GLN 391 far 12 95 13 - 2.7-6.8 HA PHE 92 - H GLN 91 far 0 97 0 - 4.0-5.3 HA PRO 112 - H GLN 91 far 0 100 0 - 4.6-9.6 HA PRO 112 - H GLN 391 far 0 100 0 - 5.4-10.9 HA GLN 59 - H GLN 91 far 0 65 0 - 6.5-14.3 HA ARG 46 - H GLN 391 far 0 100 0 - 8.8-16.7 HA GLN 59 - H GLN 391 far 0 65 0 - 8.8-11.7 HB3 SER 111 - H GLN 391 far 0 97 0 - 8.8-15.1 HB3 SER 111 - H GLN 91 far 0 97 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 86 + H GLN 91 far 0 93 0 - 4.6-10.9 HA LEU 86 + H GLN 391 far 0 93 0 - 4.7-11.9 HA GLU 67 + H GLN 391 far 0 99 0 - 8.1-15.3 HA GLU 67 + H GLN 91 far 0 99 0 - 8.6-16.2 HA GLU 60 + H GLN 91 far 0 85 0 - 8.7-17.8 Violated in 20 structures by 2.36 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.68: QD2 LEU 65 + H GLN 91 OK 49 100 50 98 1.8-8.4 2.1/1154=45, ~3219=45, 8296/5.2=34, 2402/6.8=30...(19) QD2 LEU 65 + H GLN 391 OK 37 100 38 99 3.3-6.5 8294/4.8=55, 2402/1149=46, 2.1/1154=43, 3214/4.8=28...(19) HG2 ARG 44 - H GLN 391 far 7 98 8 - 4.1-15.4 HG2 ARG 44 - H GLN 91 far 0 98 0 - 4.8-15.4 Violated in 2 structures by 0.06 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 2 out of 9 assignments used, quality = 0.69: QD1 LEU 65 + H GLN 91 OK 45 99 50 91 0.9-7.0 3219/3.0=49, 2.1/1153=32, 2361/2312=19, 2394/6.3=16...(15) QD1 LEU 65 + H GLN 391 OK 43 99 48 92 1.2-5.7 8284/4.8=38, 2.1/1153=24, 2401/4.6=23, 8289/7.0=20...(16) QD2 LEU 89 - H GLN 391 far 17 98 18 - 2.8-8.0 QD2 LEU 89 - H GLN 91 far 0 98 0 - 4.4-7.3 QD1 LEU 87 - H GLN 391 far 0 99 0 - 4.7-10.8 QD2 LEU 45 - H GLN 391 far 0 89 0 - 4.8-15.5 QD1 LEU 87 - H GLN 91 far 0 99 0 - 6.9-9.7 QD2 LEU 45 - H GLN 91 far 0 89 0 - 7.5-16.0 QD1 LEU 84 - H GLN 391 far 0 99 0 - 9.1-13.8 Violated in 1 structures by 0.05 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.48 A increased from 4.21 A): 2 out of 5 assignments used, quality = 0.85: HG3 GLN 91 + H GLN 91 OK 76 95 85 95 1.8-4.9 5.2=66, 5.4/413=33, 6.8/1157=28, 295/85=21...(12) HG3 GLN 91 + H GLN 391 OK 36 95 40 95 2.6-6.9 3211/3.4=26, 7.8/1149=18, 3209/4.8=17, 295/85=17...(25) HB3 LEU 62 - H GLN 91 far 0 78 0 - 5.4-12.4 HB3 LEU 62 - H GLN 391 far 0 78 0 - 7.6-11.1 QG2 THR 56 - H GLN 91 far 0 98 0 - 8.6-16.2 Violated in 5 structures by 0.04 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 10 assignments used, quality = 0.00: HG LEU 89 + H GLN 391 far 0 100 0 - 3.9-8.4 HG LEU 89 + H GLN 91 far 0 100 0 - 4.9-7.2 HB2 LEU 62 + H GLN 91 far 0 73 0 - 5.1-13.8 QB LEU 84 + H GLN 391 far 0 65 0 - 7.3-13.0 HB2 LEU 62 + H GLN 391 far 0 73 0 - 7.9-11.2 HB2 LEU 45 + H GLN 391 far 0 65 0 - 8.0-18.5 HG3 PRO 109 + H GLN 91 far 0 83 0 - 8.1-14.8 HG2 ARG 70 + H GLN 391 far 0 90 0 - 9.3-16.9 QB LEU 84 + H GLN 91 far 0 65 0 - 9.4-12.4 HG3 PRO 109 + H GLN 391 far 0 83 0 - 9.9-15.4 Violated in 20 structures by 2.12 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 9 assignments used, quality = 0.81: QB GLU 90 + H GLN 91 OK 81 98 95 87 1.6-3.3 4.0=64, 3.3/403=46, 1164/4.6=14, 6.8/1155=9...(8) QB GLU 90 - H GLN 391 poor 20 98 20 - 2.4-7.0 HG3 GLN 64 - H GLN 91 far 0 100 0 - 5.2-16.4 HG2 GLU 113 - H GLN 391 far 0 92 0 - 6.8-16.5 HB3 CYS 69 - H GLN 391 far 0 63 0 - 6.9-12.8 HB3 CYS 69 - H GLN 91 far 0 63 0 - 7.2-13.1 HG3 GLN 64 - H GLN 391 far 0 100 0 - 7.7-13.5 HG2 GLU 113 - H GLN 91 far 0 92 0 - 8.1-14.2 HG2 GLN 59 - H GLN 91 far 0 78 0 - 9.5-17.2 Violated in 2 structures by 0.03 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.99 A increased from 4.20 A): 2 out of 6 assignments used, quality = 0.88: HB2 PHE 92 + H GLN 91 OK 79 95 90 93 3.6-5.6 4.0/413=56, 7.2=33, 8.5/1157=20, 1386/6.9=20...(12) HB2 PHE 92 + H GLN 391 OK 41 95 45 97 2.2-8.2 2.4/1149=77, 3238/2312=26, 3.0/1151=22, 4.0/420=21...(17) HD2 ARG 66 - H GLN 391 far 2 68 3 - 5.0-13.8 HD2 ARG 66 - H GLN 91 far 0 68 0 - 7.0-14.8 HA CYS 69 - H GLN 91 far 0 100 0 - 7.2-13.8 HA CYS 69 - H GLN 391 far 0 100 0 - 7.3-14.0 Violated in 2 structures by 0.02 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.30: QG1 VAL 88 + H GLN 391 OK 30 100 45 66 2.6-8.3 2262/2312=21, 2760/1149=18, 3.2/3155=12, 2769/4.6=11...(10) QG1 VAL 88 - H GLN 91 far 15 100 15 - 2.2-5.8 QD1 LEU 93 - H GLN 391 far 0 73 0 - 4.4-8.9 QD2 LEU 86 - H GLN 391 far 0 81 0 - 5.3-11.0 QD1 LEU 93 - H GLN 91 far 0 73 0 - 5.5-8.4 QD2 LEU 86 - H GLN 91 far 0 81 0 - 6.1-10.3 HB3 LEU 96 - H GLN 391 far 0 98 0 - 7.4-15.8 HB3 LEU 96 - H GLN 91 far 0 98 0 - 9.4-13.4 Violated in 6 structures by 0.74 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 88 + H GLN 391 far 10 97 10 - 2.6-9.2 QG2 VAL 88 + H GLN 91 far 0 97 0 - 4.1-7.0 QG1 VAL 119 + H GLN 391 far 0 99 0 - 7.7-14.4 QG1 VAL 119 + H GLN 91 far 0 99 0 - 9.3-12.0 Violated in 16 structures by 1.26 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 2 out of 6 assignments used, quality = 0.99: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.2-3.9 3.5=100 HG3 GLN 91 + HE22 GLN 391 OK 65 98 68 99 1.6-6.8 3223=34, 1063/1.7=31, 1.8/3226=30, 3211/4.0=30...(21) QG2 THR 56 - HE22 GLN 91 far 5 100 5 - 4.9-15.8 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 6.6-14.1 QG2 THR 56 - HE22 GLN 391 far 0 100 0 - 7.0-13.3 HB3 LEU 62 - HE22 GLN 391 far 0 68 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 5.02 A increased from 4.46 A): 3 out of 10 assignments used, quality = 0.99: QB ALA 95 + HE22 GLN 91 OK 96 99 98 100 2.7-5.0 1720/1.7=96, 1719=82, ~416=52, 1728/6.7=16...(6) QG ARG 48 + HE22 GLN 391 OK 50 100 55 90 1.8-10.0 3.4/1995=54, ~414=49, ~1996=46, 1064/1.7=23 QB ALA 95 + HE22 GLN 391 OK 22 99 50 44 1.7-8.2 1719=16, 1728/6.7=13, 1064/1.7=9, 3310/3.5=7...(6) QG ARG 48 - HE22 GLN 91 far 10 100 10 - 2.7-8.8 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 6.4-14.3 HG LEU 45 - HE22 GLN 391 far 0 100 0 - 6.5-17.8 QG ARG 66 - HE22 GLN 391 far 0 63 0 - 7.2-13.0 HG LEU 45 - HE22 GLN 91 far 0 100 0 - 8.4-16.8 QG ARG 46 - HE22 GLN 391 far 0 63 0 - 8.7-14.7 QB ALA 43 - HE22 GLN 391 far 0 97 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-3.9 3.5=100 HG2 GLN 91 + HE22 GLN 391 OK 46 99 48 98 3.3-6.2 3226=32, 1.8/1161=29, 3227/1.7=28, 3209/3.5=26...(21) HG LEU 86 - HE22 GLN 91 far 0 71 0 - 8.5-18.6 HG LEU 86 - HE22 GLN 391 far 0 71 0 - 9.6-20.7 HG LEU 87 - HE22 GLN 391 far 0 78 0 - 9.8-16.3 HG3 PRO 112 - HE22 GLN 391 far 0 98 0 - 9.8-16.8 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 5.29 A increased from 4.98 A): 2 out of 10 assignments used, quality = 0.95: QB GLU 90 + H PHE 92 OK 91 100 93 99 3.4-5.5 1157/4.6=72, 6.4=57, 1143/406=48, 5.4/2935=34...(12) QB GLU 90 + H PHE 392 OK 44 100 50 87 2.4-8.2 8.2/1165=25, 1157/420=25, 1143/406=19, 3207/4.6=17...(17) HG3 GLN 64 - H PHE 92 far 7 98 8 - 5.2-15.8 HG2 GLU 113 - H PHE 392 far 2 99 3 - 5.3-15.0 HG3 GLN 59 - H PHE 92 far 0 73 0 - 6.2-14.9 HG2 GLU 113 - H PHE 92 far 0 99 0 - 6.9-12.5 HG2 GLN 59 - H PHE 92 far 0 60 0 - 7.7-16.1 HG3 GLN 64 - H PHE 392 far 0 98 0 - 7.9-11.8 HG3 GLN 59 - H PHE 392 far 0 73 0 - 8.0-11.9 HG2 GLN 59 - H PHE 392 far 0 60 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.12 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 88 - H PHE 92 far 18 100 18 - 3.7-7.6 HB VAL 88 - H PHE 392 poor 14 100 23 60 2.3-8.3 2.1/2769=28, 356/3158=15, 6.1/2935=11, 3135/2769=11...(7) HB2 LEU 87 - H PHE 392 far 0 100 0 - 5.8-11.7 HB2 LEU 87 - H PHE 92 far 0 100 0 - 8.3-10.7 Violated in 13 structures by 0.43 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 1 out of 10 assignments used, quality = 0.40: QB ALA 61 + H PHE 92 OK 40 99 50 80 2.0-9.7 4.9/428=40, 8145/129=14, 3.6/419=12, 8209/1172=11...(13) HB3 PRO 112 - H PHE 92 far 10 98 10 - 3.1-9.3 HB3 PRO 112 - H PHE 392 far 2 98 3 - 3.8-10.7 QB ALA 61 - H PHE 392 far 0 99 0 - 4.7-6.7 HG LEU 96 - H PHE 392 far 0 71 0 - 6.5-14.5 HB3 GLU 113 - H PHE 392 far 0 85 0 - 7.5-14.9 HG LEU 96 - H PHE 92 far 0 71 0 - 7.8-11.4 HB3 PRO 109 - H PHE 92 far 0 95 0 - 8.4-13.3 HB3 GLU 113 - H PHE 92 far 0 85 0 - 8.6-13.1 HB3 PRO 109 - H PHE 392 far 0 95 0 - 9.7-14.4 Violated in 12 structures by 2.76 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 89 + H PHE 392 far 4 89 5 - 3.9-9.0 HG LEU 89 + H PHE 92 far 0 89 0 - 4.8-8.6 HB3 LEU 87 + H PHE 392 far 0 71 0 - 6.0-10.9 HB3 LEU 87 + H PHE 92 far 0 71 0 - 8.0-11.1 Violated in 19 structures by 1.24 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 0 out of 8 assignments used, quality = 0.00: HB3 LEU 65 + H PHE 92 poor 18 90 20 - 3.4-9.6 HB3 LEU 89 + H PHE 392 far 13 100 13 - 3.6-9.4 HB3 LEU 65 + H PHE 392 far 11 90 13 - 3.9-7.9 HB3 LEU 62 + H PHE 92 far 2 85 3 - 4.6-10.8 HB3 LEU 89 + H PHE 92 far 0 100 0 - 5.5-7.7 HB3 LEU 62 + H PHE 392 far 0 85 0 - 6.1-9.4 HB3 LEU 86 + H PHE 392 far 0 100 0 - 6.9-14.2 HB3 LEU 86 + H PHE 92 far 0 100 0 - 8.0-13.4 Violated in 12 structures by 0.49 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 5.16 A increased from 4.34 A): 3 out of 12 assignments used, quality = 0.95: QG1 VAL 88 + H PHE 92 OK 82 100 85 97 2.4-5.4 3.2/3158=55, 2769=51, 2760/4.5=33, 5.8/2935=29...(12) QG1 VAL 88 + H PHE 392 OK 57 100 58 99 1.3-7.5 2.1/1165=78, 1159/4.6=66, 2769=34, 2760/4.4=21...(14) QD1 LEU 93 + H PHE 92 OK 31 73 43 98 4.0-6.8 4.7/421=65, 5.0/430=52, 6.7/429=43, 7.5=32...(11) QD1 LEU 93 - H PHE 392 far 11 73 15 - 4.9-7.2 QD2 LEU 86 - H PHE 92 far 0 81 0 - 7.1-10.9 QD2 LEU 86 - H PHE 392 far 0 81 0 - 7.4-11.9 HB3 LEU 96 - H PHE 92 far 0 98 0 - 7.6-11.6 HB3 LEU 96 - H PHE 392 far 0 98 0 - 7.7-14.2 QD1 LEU 118 - H PHE 92 far 0 81 0 - 9.3-13.4 QD2 LEU 118 - H PHE 92 far 0 100 0 - 9.3-13.1 QD2 LEU 118 - H PHE 392 far 0 100 0 - 9.7-12.8 QD1 LEU 118 - H PHE 392 far 0 81 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 4.41 A increased from 3.71 A): 3 out of 6 assignments used, quality = 0.96: QD1 LEU 65 + H PHE 392 OK 89 99 90 100 1.7-4.6 2401=61, 8289/4.4=58, 8284/4.9=44, 2.1/1171=34...(23) QD1 LEU 65 + H PHE 92 OK 54 99 55 99 1.4-6.2 3219/3.6=54, 2394/3.0=51, 2401=37, 2395/4.5=27...(27) QD2 LEU 89 + H PHE 392 OK 25 76 43 78 2.3-8.9 3200/4.4=37, 3185/4.0=28, 3.8/2935=13, 4.8/406=10...(10) QD2 LEU 89 - H PHE 92 poor 17 76 23 - 3.7-6.9 QD1 LEU 87 - H PHE 392 far 0 81 0 - 6.9-11.9 QD1 LEU 87 - H PHE 92 far 0 81 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 5.33 A increased from 4.49 A): 2 out of 4 assignments used, quality = 0.94: QD2 LEU 65 + H PHE 392 OK 87 100 88 100 3.7-5.5 8294/4.9=66, 2409=59, 2.1/2401=58, 3229/3.0=41...(24) QD2 LEU 65 + H PHE 92 OK 50 100 50 100 1.8-7.4 2402/4.5=68, ~2394=44, ~3230=43, 8296/5.4=40...(27) HG2 ARG 44 - H PHE 392 far 0 100 0 - 5.8-15.9 HG2 ARG 44 - H PHE 92 far 0 100 0 - 6.5-16.0 Violated in 0 structures by 0.00 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 5.50 A increased from 4.88 A): 2 out of 4 assignments used, quality = 0.86: QD2 LEU 62 + H PHE 392 OK 72 100 73 100 3.8-5.8 8215/4.4=81, 2317=58, 8216/6.4=50, 8212/4.0=48...(24) QD2 LEU 62 + H PHE 92 OK 50 100 50 100 1.2-8.0 3.9/428=76, 8209/1166=59, 2312/4.6=58, 2317=40...(26) HB3 ARG 44 - H PHE 392 far 0 99 0 - 6.8-16.0 HB3 ARG 44 - H PHE 92 far 0 99 0 - 8.6-16.3 Violated in 3 structures by 0.01 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.50 A increased from 5.00 A): 2 out of 2 assignments used, quality = 0.75: QD2 LEU 62 + H LEU 393 OK 54 100 55 99 4.0-6.3 8215/4.5=81, 8216/6.6=48, 8212/4.5=44, 3228/3.6=39...(16) QD2 LEU 62 + H LEU 93 OK 45 100 48 96 2.9-7.5 147/4.6=33, 2312/7.9=29, 3238/444=27, 2289/3.6=26...(17) Violated in 9 structures by 0.18 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 0 out of 8 assignments used, quality = 0.00: HG2 GLN 101 - H GLY 94 poor 16 73 28 78 4.1-9.1 3.5/433=69, 3503/1181=19, 1183/8.0=10, 3333/1179=3 HB VAL 88 - H GLY 394 far 0 65 0 - 5.9-12.7 HG3 GLU 60 - H GLY 94 far 0 100 0 - 6.0-19.2 HG2 GLN 101 - H GLY 394 far 0 73 0 - 7.5-12.4 HB VAL 88 - H GLY 94 far 0 65 0 - 7.9-11.4 HG3 GLU 60 - H GLY 394 far 0 100 0 - 9.7-14.5 QG GLU 99 - H GLY 94 far 0 96 0 - 9.8-12.2 QG GLU 99 - H GLY 394 far 0 96 0 - 9.9-16.8 Violated in 14 structures by 0.46 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 10 assignments used, quality = 0.00: HB2 LEU 89 - H LEU 393 lone 5 100 33 14 3.6-11.1 3.1/3197=13 HG2 PRO 58 - H LEU 93 far 0 99 0 - 5.0-14.3 HG3 GLU 114 - H LEU 93 far 0 100 0 - 5.2-11.5 HB2 LEU 89 - H LEU 93 far 0 100 0 - 5.6-8.7 HG3 GLU 114 - H LEU 393 far 0 100 0 - 6.7-11.1 HB VAL 119 - H LEU 393 far 0 100 0 - 6.8-14.8 HG2 PRO 58 - H LEU 393 far 0 99 0 - 7.1-11.0 HB VAL 119 - H LEU 93 far 0 100 0 - 7.5-12.2 HB2 GLN 64 - H LEU 93 far 0 92 0 - 8.8-15.1 HB2 GLN 64 - H LEU 393 far 0 92 0 - 9.7-12.8 Violated in 13 structures by 0.33 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 4.52 A increased from 3.62 A): 2 out of 11 assignments used, quality = 0.91: HB2 LEU 93 + H GLY 94 OK 84 89 95 100 3.2-4.6 4.6=92, 4.0/422=67, 3.1/1180=67, 1.8/3283=61...(18) HB2 LEU 93 + H GLY 394 OK 40 89 50 91 1.3-8.8 8171/5.7=36, 3280=31, 1.8/1178=23, 3281/438=21...(14) HB3 GLN 101 - H GLY 94 far 0 100 0 - 5.3-10.5 HB2 LEU 65 - H GLY 94 far 0 100 0 - 6.2-13.0 HB2 LEU 65 - H GLY 394 far 0 100 0 - 6.6-11.4 HB VAL 104 - H GLY 94 far 0 87 0 - 6.6-11.9 HB3 GLN 101 - H GLY 394 far 0 100 0 - 7.4-13.6 HB3 GLU 113 - H GLY 394 far 0 60 0 - 7.6-15.5 HB3 GLU 113 - H GLY 94 far 0 60 0 - 7.7-14.5 HG LEU 118 - H GLY 94 far 0 95 0 - 8.7-15.0 HB VAL 104 - H GLY 394 far 0 87 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 2 out of 8 assignments used, quality = 0.98: QB ALA 95 + H GLY 94 OK 96 99 98 99 3.4-4.2 2.9/431=83, 1725=58, 2.1/434=42, 3232/435=32...(16) QB ALA 95 + H GLY 394 OK 48 99 50 97 1.7-8.9 3274/3.6=55, 8171/4.2=48, 5.0/3368=31, 1725=29...(20) QG ARG 48 - H GLY 394 far 0 96 0 - 6.1-12.5 HG12 ILE 100 - H GLY 394 far 0 60 0 - 7.5-15.3 HG12 ILE 100 - H GLY 94 far 0 60 0 - 7.6-11.1 QG ARG 48 - H GLY 94 far 0 96 0 - 7.6-14.7 QG ARG 66 - H GLY 394 far 0 92 0 - 9.5-13.5 QG ARG 66 - H GLY 94 far 0 92 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 4.45 A increased from 3.96 A): 2 out of 7 assignments used, quality = 0.99: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 1.8-4.3 4.6=88, 765/422=70, 3.1/1180=65, 1.8/3280=52...(15) HB3 LEU 93 + H GLY 394 OK 40 98 53 78 2.4-9.1 1.8/3280=27, 3283=26, 871/3.6=20, 3.1/3298=13...(11) HB3 LEU 89 - H GLY 394 far 0 65 0 - 6.3-13.4 HB3 LEU 65 - H GLY 94 far 0 97 0 - 7.3-12.3 HB3 LEU 65 - H GLY 394 far 0 97 0 - 7.4-11.5 HB3 LEU 89 - H GLY 94 far 0 65 0 - 8.7-11.2 HB3 LEU 86 - H GLY 394 far 0 78 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 5.22 A increased from 4.17 A): 3 out of 14 assignments used, quality = 0.90: QD1 LEU 93 + H GLY 94 OK 78 89 88 100 3.3-5.5 5.0=100 QD1 LEU 93 + H GLY 394 OK 37 89 45 93 2.4-7.0 3300/438=29, 395/4.2=28, 3.1/3280=27, 390/3.6=24...(16) HB3 LEU 96 + H GLY 94 OK 26 100 28 94 4.5-7.7 ~3332=53, 7.2/431=37, 3.1/1181=35, 5.7/1177=33...(7) HB3 LEU 96 - H GLY 394 far 15 100 15 - 4.3-11.4 QG1 VAL 88 - H GLY 394 far 2 97 3 - 4.9-10.0 QG1 VAL 88 - H GLY 94 far 0 97 0 - 5.9-8.6 QD2 LEU 118 - H GLY 94 far 0 100 0 - 6.3-11.1 QD1 LEU 118 - H GLY 94 far 0 93 0 - 7.1-12.9 QD2 LEU 118 - H GLY 394 far 0 100 0 - 7.2-11.9 QG2 ILE 100 - H GLY 94 far 0 87 0 - 8.6-11.6 QG2 ILE 100 - H GLY 394 far 0 87 0 - 8.6-15.3 QD1 LEU 118 - H GLY 394 far 0 93 0 - 9.7-13.6 QD2 LEU 86 - H GLY 94 far 0 63 0 - 9.9-14.3 QD2 LEU 86 - H GLY 394 far 0 63 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.24 A): 1 out of 5 assignments used, quality = 0.40: QD2 LEU 93 + H GLY 94 OK 40 100 40 99 1.7-5.5 5.0=62, 3294/422=55, 881/3.6=44, 3.1/3283=43...(15) QD2 LEU 93 - H GLY 394 far 2 100 3 - 4.1-9.0 QD1 LEU 89 - H GLY 394 far 0 81 0 - 5.3-11.8 QD1 LEU 89 - H GLY 94 far 0 81 0 - 6.1-10.2 QD1 LEU 45 - H GLY 394 far 0 71 0 - 9.0-18.5 Violated in 15 structures by 0.69 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 5.50 A increased from 4.87 A): 2 out of 2 assignments used, quality = 0.79: QD1 LEU 96 + H GLY 94 OK 59 99 60 100 3.1-6.1 3332/2.9=97, 1113/431=58, 3261/3.6=49, 3503/1174=42...(16) QD1 LEU 96 + H GLY 394 OK 47 99 48 100 3.6-9.6 3318/4.8=80, 3357/438=69, 3258/4.2=65, 3.7/3368=63...(17) Violated in 6 structures by 0.07 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 3 assignments used, quality = 0.00: HB3 ASP 120 + H LEU 396 far 0 95 0 - 5.9-19.6 HG2 GLN 64 + H LEU 96 far 0 99 0 - 7.3-19.2 HB3 ASP 120 + H LEU 96 far 0 95 0 - 8.2-14.9 Violated in 20 structures by 3.70 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 5.50 A increased from 4.76 A): 2 out of 10 assignments used, quality = 0.78: HG2 GLN 101 + H LEU 96 OK 70 100 70 100 2.5-6.9 1.8/1184=94, 4096/1186=86, 3503/1188=72, 3.8/462=71...(12) HB2 PRO 58 + H LEU 396 OK 25 78 50 64 3.5-6.2 3324/4.8=22, 3333/4.1=22, ~3345=16, 3337/4.1=13...(6) HB2 PRO 58 - H LEU 96 poor 20 78 25 - 3.9-12.4 HG3 GLU 60 - H LEU 96 lone 3 89 48 8 4.2-19.5 3.0/1184=4, 8.0/164=3 QG GLN 105 - H LEU 96 far 0 60 0 - 6.1-12.8 HG2 GLN 101 - H LEU 396 far 0 100 0 - 8.4-12.1 QG GLN 105 - H LEU 396 far 0 60 0 - 8.5-14.3 HG3 GLU 60 - H LEU 396 far 0 89 0 - 8.8-13.8 HB2 PRO 98 - H LEU 96 far 0 63 0 - 9.1-10.5 HG2 GLU 114 - H LEU 396 far 0 85 0 - 9.9-17.5 Violated in 3 structures by 0.02 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 1 out of 9 assignments used, quality = 0.35: HG3 GLN 101 + H LEU 96 OK 35 76 48 96 1.8-6.0 3.8/462=48, 4092/1188=38, 1.8/1183=36, 4090/3.8=32...(13) HB2 GLN 101 - H LEU 96 poor 13 65 20 - 3.8-8.1 HB3 GLU 60 - H LEU 96 lone 2 71 50 4 2.0-17.3 7.0/164=2, 3.0/1183=2 HB3 PRO 97 - H LEU 96 far 0 100 0 - 5.7-7.2 QB GLU 54 - H LEU 96 far 0 96 0 - 7.6-19.7 HB3 GLU 60 - H LEU 396 far 0 71 0 - 8.0-11.7 HG3 GLN 101 - H LEU 396 far 0 76 0 - 8.4-11.1 QB GLU 99 - H LEU 96 far 0 90 0 - 8.9-10.2 HB3 PRO 97 - H LEU 396 far 0 100 0 - 9.5-14.4 Violated in 9 structures by 0.51 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.46: HG LEU 96 + H LEU 96 OK 46 100 48 96 1.4-4.5 2.1/1188=56, 3.0/1186=47, 3.0/1187=46, 2.1/1189=45...(7) QB ALA 61 - H LEU 96 far 4 81 5 - 3.4-11.9 QB ALA 61 - H LEU 396 far 0 81 0 - 4.8-8.4 HG LEU 96 - H LEU 396 far 0 100 0 - 5.6-10.8 Violated in 8 structures by 0.41 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.70 A increased from 3.48 A): 1 out of 5 assignments used, quality = 0.63: HB2 LEU 96 + H LEU 96 OK 63 63 100 100 2.6-3.6 3.8=91, 1.8/1187=72, 3.0/1185=62, 3.1/1188=53...(12) HG12 ILE 100 - H LEU 96 far 0 100 0 - 4.3-7.5 QB ALA 63 - H LEU 96 far 0 76 0 - 6.7-16.2 HB2 LEU 96 - H LEU 396 far 0 63 0 - 7.3-9.0 HG12 ILE 100 - H LEU 396 far 0 100 0 - 8.4-13.8 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 10 assignments used, quality = 0.86: HB3 LEU 96 + H LEU 96 OK 86 90 95 100 2.1-3.9 3.8=96, 1.8/1186=76, 3.0/1185=64, 3.1/1188=55...(12) QD1 ILE 100 - H LEU 96 far 0 73 0 - 4.2-6.6 QD1 ILE 100 - H LEU 396 far 0 73 0 - 5.5-12.4 HB3 LEU 96 - H LEU 396 far 0 90 0 - 6.1-9.7 QG2 ILE 100 - H LEU 96 far 0 100 0 - 6.6-9.1 QG1 VAL 88 - H LEU 396 far 0 100 0 - 7.5-12.8 QG1 VAL 88 - H LEU 96 far 0 100 0 - 7.5-11.8 QG2 ILE 100 - H LEU 396 far 0 100 0 - 7.9-14.1 QD2 LEU 118 - H LEU 96 far 0 97 0 - 8.0-11.5 QD1 LEU 118 - H LEU 96 far 0 63 0 - 9.0-13.4 Violated in 1 structures by 0.01 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.45: QD1 LEU 96 + H LEU 96 OK 45 100 45 100 1.4-4.8 2.1/1185=78, 2.1/1189=57, 3.1/1186=57, 3.1/1187=56...(15) QD1 LEU 96 - H LEU 396 far 0 100 0 - 5.6-8.2 Violated in 9 structures by 0.31 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 4.28 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.84: QD2 LEU 96 + H LEU 96 OK 84 99 85 100 1.3-4.9 2.1/1185=90, 2.1/1188=84, 3.1/1186=70, 3.1/1187=69...(19) QD2 LEU 96 - H LEU 396 far 2 99 3 - 4.1-9.6 Violated in 3 structures by 0.05 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.69: HA PRO 97 + H GLU 99 OK 69 87 98 82 3.8-4.2 2.5/465=53, 2.5/3444=41, 6.5=26, 8.9/1192=10 Violated in 1 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 8 assignments used, quality = 0.98: QB GLU 99 + H GLU 99 OK 98 98 100 100 2.4-2.8 3.2=100 HB3 PRO 97 - H GLU 99 far 0 100 0 - 3.9-4.4 HB2 GLN 101 - H GLU 99 far 0 83 0 - 3.9-4.9 HG3 GLN 101 - H GLU 99 far 0 90 0 - 5.1-7.1 HB2 GLU 125 - H GLU 99 far 0 78 0 - 5.8-19.3 QB GLU 54 - H GLU 99 far 0 85 0 - 5.9-22.9 QB GLU 54 - H GLU 399 far 0 85 0 - 8.0-10.5 HB2 GLU 125 - H GLU 399 far 0 78 0 - 8.0-30.6 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 1 out of 5 assignments used, quality = 0.66: QG GLU 99 + H GLU 99 OK 66 68 100 97 1.6-2.2 4.3=77, 243/224=49, 416/3.0=47, 6.9/453=17...(10) HG2 GLN 101 - H GLU 99 far 0 97 0 - 5.0-7.0 HB2 PRO 58 - H GLU 399 far 0 60 0 - 7.8-12.2 HG2 GLN 101 - H GLU 399 far 0 97 0 - 9.7-17.6 HB2 PRO 58 - H GLU 99 far 0 60 0 - 9.8-17.6 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 2 out of 10 assignments used, quality = 0.96: QG2 ILE 100 + H GLU 99 OK 88 98 90 100 3.7-5.8 1612/3.2=86, 4.0/224=78, 1613/4.3=69, 2034/3.0=65...(13) QD1 ILE 100 + H GLU 99 OK 65 97 68 100 4.3-5.6 3488/224=76, 3489/453=55, ~1612=47, 6.2/1192=46...(13) QD1 LEU 122 - H GLU 99 poor 18 78 23 - 4.2-8.7 QD2 LEU 122 - H GLU 99 far 8 76 10 - 4.8-10.7 HB3 LEU 96 - H GLU 99 far 0 60 0 - 5.6-8.7 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.0-6.9 QD1 ILE 100 - H GLU 399 far 0 97 0 - 7.2-16.1 QG2 ILE 100 - H GLU 399 far 0 98 0 - 8.5-16.8 QD1 LEU 122 - H GLU 399 far 0 78 0 - 9.5-17.4 QD2 LEU 118 - H GLU 99 far 0 73 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 4.07 A increased from 3.26 A): 1 out of 10 assignments used, quality = 1.00: HG2 GLN 101 + HE21 GLN 101 OK 100 100 100 100 2.2-4.1 3.5=100 HB2 PRO 58 - HE21 GLN 101 far 12 78 15 - 3.6-13.1 QG GLN 105 - HE21 GLN 101 far 11 60 18 - 3.2-8.1 HB2 PRO 58 - HE21 GLN 401 far 0 78 0 - 5.4-9.5 HG2 GLU 114 - HE21 GLN 101 far 0 85 0 - 5.8-15.0 HG2 GLN 101 - HE21 GLN 401 far 0 100 0 - 6.5-10.4 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 6.5-10.7 QG GLN 105 - HE21 GLN 401 far 0 60 0 - 7.0-11.2 HG2 GLU 114 - HE21 GLN 401 far 0 85 0 - 7.1-13.8 HG3 GLU 60 - HE21 GLN 101 far 0 89 0 - 9.9-20.6 Violated in 2 structures by 0.00 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLN 59 + HE21 GLN 101 far 0 100 0 - 6.7-16.5 QB GLU 90 + HE21 GLN 401 far 0 60 0 - 6.8-16.5 QB GLU 90 + HE21 GLN 101 far 0 60 0 - 8.3-13.5 HG2 GLN 59 + HE21 GLN 401 far 0 100 0 - 9.9-14.1 Violated in 20 structures by 4.20 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.82 A increased from 3.40 A): 1 out of 10 assignments used, quality = 0.89: HG3 GLN 101 + HE21 GLN 101 OK 89 97 93 100 2.1-4.0 3.5=100 HB2 GLN 101 - HE21 GLN 101 far 5 99 5 - 3.4-5.4 HB3 PRO 58 - HE21 GLN 101 lone 3 97 38 7 2.4-12.7 3.0/2163=4, 1747/3350=1, 3323/3355=1 HB3 PRO 58 - HE21 GLN 401 far 0 97 0 - 4.4-10.1 HG3 GLN 101 - HE21 GLN 401 far 0 97 0 - 5.3-10.6 HB2 GLN 101 - HE21 GLN 401 far 0 99 0 - 6.8-12.1 HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 7.4-10.4 QB GLU 99 - HE21 GLN 401 far 0 87 0 - 7.7-16.6 HB3 PRO 97 - HE21 GLN 401 far 0 60 0 - 7.8-16.1 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 8.5-10.7 Violated in 2 structures by 0.02 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 4.73 A increased from 3.79 A): 2 out of 14 assignments used, quality = 0.88: HB3 GLN 101 + HE21 GLN 101 OK 85 87 98 100 3.1-4.8 4.5=100 HB VAL 104 + HE21 GLN 101 OK 20 100 28 73 3.7-9.3 1.9/1200=37, 3598/475=36, 3589/1201=31, 1684/1199=2 HG LEU 93 - HE21 GLN 101 poor 19 63 30 - 2.5-7.5 HG LEU 93 - HE21 GLN 401 poor 7 63 35 32 1.9-10.8 3265/3355=11, 2.1/3291=9, 3.0/1199=8, ~1205=6 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 5.2-10.1 QB ARG 123 - HE21 GLN 401 far 0 100 0 - 5.5-19.3 HB VAL 104 - HE21 GLN 401 far 0 100 0 - 5.6-13.4 HB3 GLN 101 - HE21 GLN 401 far 0 87 0 - 6.0-11.5 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 6.4-11.9 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 6.9-14.5 HB2 ARG 103 - HE21 GLN 401 far 0 65 0 - 7.3-18.0 HB2 PRO 109 - HE21 GLN 401 far 0 78 0 - 9.1-14.1 HB2 GLU 53 - HE21 GLN 101 far 0 100 0 - 9.7-22.3 QB ARG 123 - HE21 GLN 101 far 0 100 0 - 9.8-15.8 Violated in 0 structures by 0.00 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 5.42 A increased from 4.34 A): 4 out of 6 assignments used, quality = 0.94: HB2 LEU 96 + HE21 GLN 101 OK 86 93 93 100 2.1-5.2 1206/1.7=93, 4096/3.5=84, 4090/3.5=62, 3.1/1201=55...(13) HB2 LEU 96 + HE21 GLN 401 OK 28 93 43 71 4.0-9.8 3.1/1202=25, 3.1/1201=22, 1.8/1200=15, ~1209=13...(7) HG12 ILE 100 + HE21 GLN 401 OK 27 85 48 67 3.4-14.3 2.1/1200=29, 3.2/1675=25, 3469/1202=15, 3468/1201=15...(7) HG12 ILE 100 + HE21 GLN 101 OK 23 85 30 92 3.9-8.3 3468/1201=36, 3493/6.7=35, 7.1/475=35, 3469/1202=26...(9) HB3 LEU 122 - HE21 GLN 401 far 0 97 0 - 8.3-19.9 HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 2 out of 6 assignments used, quality = 0.55: QB ALA 115 + HE21 GLN 101 OK 39 97 50 81 2.2-7.2 1207/1.7=67, 1679/1201=30, 1681/1200=12, 3253/3291=5 HB3 LEU 93 + HE21 GLN 101 OK 26 71 53 71 2.0-7.2 5.9/455=32, 2.9/455=29, ~456=25, 3.1/3291=17 HB3 LEU 93 - HE21 GLN 401 poor 10 71 50 27 2.2-10.9 3.1/3291=9, ~1205=8, 3320/3355=5, 3.0/1197=4 QB ALA 115 - HE21 GLN 401 far 0 97 0 - 5.1-8.0 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 8.7-15.0 HG LEU 62 - HE21 GLN 401 far 0 100 0 - 9.4-15.6 Violated in 5 structures by 0.17 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 2 out of 14 assignments used, quality = 0.52: QQG VAL 104 + HE21 GLN 101 OK 36 68 55 96 1.6-5.7 3501/475=44, 3517/4.5=41, 4093/3.5=32, 3596/3.5=30...(12) QD1 ILE 100 + HE21 GLN 401 OK 26 87 50 59 1.8-12.8 8114/58=27, 3.0/1675=17, 3472/1202=12, 2.1/1198=8...(8) HB3 LEU 96 - HE21 GLN 101 poor 18 78 23 - 1.6-6.9 HB3 LEU 96 - HE21 GLN 401 poor 13 78 33 50 3.5-11.1 3.1/1202=15, 3.1/1201=15, 1208/1.7=9, 1.8/1198=9...(6) QG2 ILE 100 - HE21 GLN 401 poor 10 100 30 34 3.2-14.2 1675=20, 1208/1.7=8, 3.2/1198=7, ~1208=4 QD1 ILE 100 - HE21 GLN 101 far 2 87 3 - 4.4-8.5 QQG VAL 104 - HE21 GLN 401 far 0 68 0 - 4.6-8.9 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 5.0-9.2 QD1 LEU 122 - HE21 GLN 401 far 0 60 0 - 5.3-15.0 QD2 LEU 118 - HE21 GLN 401 far 0 89 0 - 6.0-10.5 QG2 ILE 100 - HE21 GLN 101 far 0 100 0 - 6.0-9.5 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 6.3-10.2 QG1 VAL 88 - HE21 GLN 401 far 0 98 0 - 7.5-13.9 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 9.0-13.2 Violated in 6 structures by 0.26 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + HE21 GLN 101 OK 90 100 90 100 1.5-5.1 4092/3.5=63, 3503/3.5=62, 3331/475=55, 3506/4.5=53...(22) QD1 LEU 96 + HE21 GLN 401 OK 36 100 45 81 1.9-8.3 239/58=25, 2.1/1202=23, 1209/1.7=17, 3318/3291=17...(12) Violated in 2 structures by 0.02 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.50 A increased from 5.25 A): 2 out of 2 assignments used, quality = 0.83: QD2 LEU 96 + HE21 GLN 101 OK 71 92 78 100 1.6-6.7 2.1/1201=64, ~1206=62, 3505/3.5=54, 3502/475=53...(20) QD2 LEU 96 + HE21 GLN 401 OK 41 92 50 89 1.6-10.3 3346/58=41, 2.1/1201=26, 3472/1200=21, ~1209=16...(15) Violated in 3 structures by 0.12 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.75 A increased from 3.53 A): 1 out of 11 assignments used, quality = 0.82: HG2 GLN 101 + HE22 GLN 101 OK 82 100 83 100 2.1-4.1 3.5=100 HB2 PRO 58 - HE22 GLN 101 far 14 90 15 - 3.1-13.3 QG GLN 105 - HE22 GLN 101 far 6 76 8 - 3.4-8.3 HB2 PRO 58 - HE22 GLN 401 far 0 90 0 - 5.4-8.3 HG2 GLU 114 - HE22 GLN 101 far 0 95 0 - 6.2-13.9 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 6.9-10.1 QG GLN 105 - HE22 GLN 401 far 0 76 0 - 7.0-11.2 HG2 GLU 114 - HE22 GLN 401 far 0 95 0 - 7.3-14.8 HG2 GLN 101 - HE22 GLN 401 far 0 100 0 - 7.5-10.5 HG3 GLU 60 - HE22 GLN 101 far 0 76 0 - 8.4-20.6 HG2 GLU 60 - HE22 GLN 101 far 0 60 0 - 9.3-21.2 Violated in 3 structures by 0.05 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A): 1 out of 10 assignments used, quality = 0.98: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 2.1-3.5 3.5=100 HB2 GLN 101 - HE22 GLN 101 far 5 95 5 - 3.6-5.3 HG3 GLN 101 - HE22 GLN 401 far 0 98 0 - 6.3-11.0 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 6.7-21.5 HB2 GLN 101 - HE22 GLN 401 far 0 95 0 - 7.0-12.6 HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 7.5-10.1 QB GLU 99 - HE22 GLN 401 far 0 100 0 - 8.1-16.9 HB3 PRO 97 - HE22 GLN 401 far 0 98 0 - 8.1-16.3 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.4-10.1 HB2 GLU 113 - HE22 GLN 101 far 0 65 0 - 9.8-16.5 Violated in 1 structures by 0.00 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.61 A increased from 4.34 A): 1 out of 15 assignments used, quality = 0.84: HB3 GLN 101 + HE22 GLN 101 OK 84 90 93 100 2.4-4.7 4.5=100 HB2 LEU 93 - HE22 GLN 401 poor 11 100 38 29 3.4-11.9 3280/433=16, ~1199=7, ~3291=6, ~1197=3 HB2 LEU 93 - HE22 GLN 101 far 10 100 10 - 2.5-7.6 HG LEU 118 - HE22 GLN 101 far 0 100 0 - 6.0-11.8 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 6.0-10.3 HB3 GLN 101 - HE22 GLN 401 far 0 90 0 - 6.7-11.4 HG LEU 122 - HE22 GLN 101 far 0 100 0 - 7.0-13.7 HB3 PRO 112 - HE22 GLN 101 far 0 68 0 - 7.3-16.2 HB3 PRO 112 - HE22 GLN 401 far 0 68 0 - 7.6-14.5 HB3 ARG 103 - HE22 GLN 401 far 0 87 0 - 8.0-16.7 HG LEU 118 - HE22 GLN 401 far 0 100 0 - 8.1-13.8 HG LEU 122 - HE22 GLN 401 far 0 100 0 - 8.6-19.9 HB3 GLU 113 - HE22 GLN 101 far 0 90 0 - 9.2-16.0 HB3 GLU 113 - HE22 GLN 401 far 0 90 0 - 9.6-17.2 HB3 GLU 125 - HE22 GLN 401 far 0 100 0 - 9.9-25.2 Violated in 1 structures by 0.00 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.70: HB2 LEU 96 + HE22 GLN 101 OK 70 81 88 99 2.2-6.0 4096/3.5=71, 4090/3.5=49, 3.1/1209=40, 3339/477=34...(15) HG12 ILE 100 - HE22 GLN 101 far 12 96 13 - 3.6-8.0 HB2 LEU 96 - HE22 GLN 401 far 6 81 8 - 4.4-10.0 HG12 ILE 100 - HE22 GLN 401 far 5 96 5 - 4.5-14.4 HB3 LEU 122 - HE22 GLN 101 far 0 100 0 - 9.2-14.7 HB3 LEU 122 - HE22 GLN 401 far 0 100 0 - 9.5-21.0 Violated in 3 structures by 0.20 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 1 out of 4 assignments used, quality = 0.37: QB ALA 115 + HE22 GLN 101 OK 37 100 53 71 2.1-7.0 1199/1.7=47, 3320/1209=31, 839/482=20 QB ALA 115 - HE22 GLN 401 far 2 100 3 - 5.5-8.0 HG LEU 62 - HE22 GLN 401 far 0 99 0 - 9.3-15.1 HG LEU 62 - HE22 GLN 101 far 0 99 0 - 9.5-15.8 Violated in 7 structures by 0.28 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 5.50 A increased from 4.92 A): 4 out of 12 assignments used, quality = 0.86: HB3 LEU 96 + HE22 GLN 101 OK 65 90 73 100 1.6-5.9 1.8/1206=96, 3.1/1209=54, 3335/477=46, ~1201=42...(17) HB3 LEU 96 + HE22 GLN 401 OK 29 90 45 71 3.6-10.6 ~1202=19, 3.1/1209=18, ~1201=17, 1200/1.7=15...(9) QG2 ILE 100 + HE22 GLN 401 OK 25 100 48 54 3.8-14.4 1675/1.7=36, ~1200=20, ~1198=9 QD1 ILE 100 + HE22 GLN 401 OK 21 73 50 58 2.0-12.9 1200/1.7=29, ~1675=23, ~1198=10, ~1200=8 QD1 ILE 100 - HE22 GLN 101 poor 19 73 35 73 4.5-7.9 6.9/477=38, 3489/6.7=31, 3488/8.7=18, 3512/4.5=15 QD2 LEU 118 - HE22 GLN 101 far 2 97 3 - 5.1-8.9 QD1 LEU 118 - HE22 GLN 101 far 2 63 3 - 5.3-11.1 QG2 ILE 100 - HE22 GLN 101 far 0 100 0 - 6.1-8.6 QD2 LEU 118 - HE22 GLN 401 far 0 97 0 - 7.3-10.2 QG1 VAL 88 - HE22 GLN 401 far 0 100 0 - 7.3-13.0 QD1 LEU 118 - HE22 GLN 401 far 0 63 0 - 8.2-12.7 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 9.0-12.9 Violated in 3 structures by 0.04 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 1.5-4.2 3.1/1206=78, 4092/3.5=75, 3332/3302=75, 3503/3.5=74...(22) QD1 LEU 96 + HE22 GLN 401 OK 33 99 45 74 2.6-8.9 1201/1.7=26, 1181/433=21, ~1202=21, 3.1/1208=12...(9) 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 2.0-2.3 2.9=97, 1794/230=36, 1793/457=16, 5.6/1213=14...(10) HB3 LEU 118 - H ALA 102 far 0 97 0 - 8.0-9.9 QB ALA 55 - H ALA 102 far 0 76 0 - 9.0-24.3 HB3 LEU 118 - H ALA 402 far 0 97 0 - 9.5-18.3 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.03 A): 1 out of 10 assignments used, quality = 0.83: QQG VAL 104 + H ALA 102 OK 83 96 88 99 3.4-4.2 3501/3.6=62, 1586/2.9=50, 3517/1213=43, 5.4/230=36...(17) QD1 LEU 122 - H ALA 102 far 7 92 8 - 3.5-7.2 QD1 ILE 100 - H ALA 102 far 0 100 0 - 4.2-6.5 QG2 ILE 100 - H ALA 102 far 0 90 0 - 4.9-6.2 QD2 LEU 122 - H ALA 102 far 0 90 0 - 5.0-8.5 QG2 ILE 100 - H ALA 402 far 0 90 0 - 5.6-17.3 QD1 ILE 100 - H ALA 402 far 0 100 0 - 5.9-16.3 QD1 LEU 122 - H ALA 402 far 0 92 0 - 6.8-17.5 QD2 LEU 122 - H ALA 402 far 0 90 0 - 7.4-19.9 QQG VAL 104 - H ALA 402 far 0 96 0 - 7.7-11.3 Violated in 4 structures by 0.06 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.50 A increased from 5.17 A): 1 out of 2 assignments used, quality = 0.75: QD1 LEU 96 + H ALA 102 OK 75 93 80 100 4.4-6.0 3331/3.6=83, 3591/1211=82, 4062/1213=80, 4065/1214=77...(15) QD1 LEU 96 - H ALA 402 far 0 93 0 - 7.9-12.1 Violated in 6 structures by 0.06 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 1 out of 9 assignments used, quality = 0.88: HB2 GLN 101 + H ALA 102 OK 88 100 90 97 1.8-3.4 1.8/1214=64, 3533=49, 1134/467=43, 3.0/4104=22...(11) HG3 GLN 101 - H ALA 102 far 2 100 3 - 2.6-5.2 QB GLU 99 - H ALA 102 far 0 97 0 - 5.4-6.1 HB2 GLU 125 - H ALA 402 far 0 100 0 - 6.5-30.0 QG PRO 126 - H ALA 402 far 0 97 0 - 6.5-29.5 HB3 PRO 97 - H ALA 102 far 0 78 0 - 6.9-8.8 HB3 PRO 58 - H ALA 102 far 0 87 0 - 7.8-17.6 HB3 PRO 58 - H ALA 402 far 0 87 0 - 8.8-11.1 HB2 GLU 125 - H ALA 102 far 0 100 0 - 9.3-18.9 Violated in 2 structures by 0.01 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 13 assignments used, quality = 0.84: HB3 GLN 101 + H ALA 102 OK 84 97 88 99 1.9-3.5 1.8/1213=77, 3530=53, 3531/457=38, 3.0/4104=26...(14) HB3 ARG 103 - H ALA 102 far 0 73 0 - 4.3-6.4 HB VAL 104 - H ALA 102 far 0 71 0 - 4.4-7.4 HB3 GLU 125 - H ALA 402 far 0 100 0 - 5.6-29.4 HG LEU 122 - H ALA 102 far 0 99 0 - 5.9-9.8 HG LEU 122 - H ALA 402 far 0 99 0 - 7.7-22.7 HB2 LEU 93 - H ALA 102 far 0 97 0 - 8.4-13.4 HG LEU 118 - H ALA 402 far 0 99 0 - 8.6-18.2 HB VAL 104 - H ALA 402 far 0 71 0 - 8.9-17.0 HB3 GLU 125 - H ALA 102 far 0 100 0 - 9.1-17.3 HG LEU 118 - H ALA 102 far 0 99 0 - 9.2-11.6 HB2 LEU 93 - H ALA 402 far 0 97 0 - 9.3-17.4 HB3 ARG 103 - H ALA 402 far 0 73 0 - 9.6-19.8 Violated in 5 structures by 0.06 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.76 A increased from 3.35 A): 1 out of 8 assignments used, quality = 0.86: QG GLN 105 + H GLN 105 OK 86 98 88 100 1.6-3.9 3605=97, 2.1/1216=89, 460/3.0=66, 3504/1219=48...(11) HG2 GLN 101 - H GLN 105 far 0 89 0 - 4.9-8.2 HG2 GLU 114 - H GLN 105 far 0 100 0 - 5.1-12.0 QG GLN 105 - H GLN 405 far 0 98 0 - 7.3-13.7 HB2 PRO 58 - H GLN 105 far 0 100 0 - 7.6-16.9 HG2 GLU 114 - H GLN 405 far 0 100 0 - 7.7-13.6 HB2 PRO 98 - H GLN 105 far 0 99 0 - 9.0-11.1 HB2 PRO 58 - H GLN 405 far 0 100 0 - 9.2-10.9 Violated in 1 structures by 0.01 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 13 assignments used, quality = 0.95: QB GLN 105 + H GLN 105 OK 95 100 100 95 2.1-2.9 3.2=72, 2.1/3605=41, 3600/3.5=29, 1587/513=24...(8) HB2 LEU 118 - H GLN 105 far 0 76 0 - 4.0-5.5 HG2 PRO 109 - H GLN 105 far 0 99 0 - 4.6-8.4 QG PRO 126 - H GLN 405 far 0 57 0 - 6.4-27.6 HB2 LEU 118 - H GLN 405 far 0 76 0 - 6.4-14.6 QB GLU 114 - H GLN 105 far 0 90 0 - 6.4-10.3 QB GLU 114 - H GLN 405 far 0 90 0 - 6.7-11.9 HB3 PRO 58 - H GLN 105 far 0 76 0 - 7.5-16.4 QB GLN 59 - H GLN 105 far 0 96 0 - 7.6-17.6 HG2 PRO 109 - H GLN 405 far 0 99 0 - 8.4-15.0 QB GLN 105 - H GLN 405 far 0 100 0 - 8.6-14.1 HG3 PRO 97 - H GLN 105 far 0 100 0 - 8.7-10.2 HB3 PRO 58 - H GLN 405 far 0 76 0 - 8.8-11.0 Violated in 2 structures by 0.01 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 0 out of 11 assignments used, quality = 0.00: HG LEU 93 + H GLN 105 far 0 99 0 - 4.3-10.0 HB2 ARG 103 + H GLN 105 far 0 99 0 - 4.8-6.2 HG LEU 93 + H GLN 405 far 0 99 0 - 5.9-13.5 QB ARG 123 + H GLN 405 far 0 60 0 - 5.9-22.2 HB2 PRO 109 + H GLN 105 far 0 96 0 - 6.4-10.2 HB2 PRO 109 + H GLN 405 far 0 96 0 - 7.6-15.0 HB3 PRO 98 + H GLN 105 far 0 93 0 - 8.7-11.2 HB2 GLU 113 + H GLN 405 far 0 93 0 - 9.2-18.5 HB3 PRO 126 + H GLN 405 far 0 81 0 - 9.3-30.4 HB2 ARG 103 + H GLN 405 far 0 99 0 - 9.7-18.8 QB ARG 123 + H GLN 105 far 0 60 0 - 9.8-12.2 Violated in 20 structures by 1.88 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.30 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 102 + H GLN 105 OK 97 97 100 100 4.2-5.3 2.1/513=97, 1794/495=74, ~1587=64, 5.7/1219=59...(11) Violated in 1 structures by 0.00 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 1 out of 10 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 100 1.4-2.4 3.5=79, 726/637=57, 3601/3.0=47, 1.9/3577=45...(15) QD1 LEU 122 - H GLN 105 far 0 99 0 - 4.5-7.2 QG2 ILE 100 - H GLN 105 far 0 76 0 - 4.5-8.0 QD1 ILE 100 - H GLN 105 far 0 100 0 - 4.8-8.0 QD2 LEU 122 - H GLN 105 far 0 98 0 - 5.3-9.2 QQG VAL 104 - H GLN 405 far 0 100 0 - 6.5-10.0 QG2 ILE 100 - H GLN 405 far 0 76 0 - 7.0-16.4 QD1 LEU 122 - H GLN 405 far 0 99 0 - 7.4-16.4 QD1 ILE 100 - H GLN 405 far 0 100 0 - 7.6-15.7 QD2 LEU 122 - H GLN 405 far 0 98 0 - 8.9-18.9 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 5.50 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.82: QD1 LEU 96 + H GLN 105 OK 82 99 83 100 3.9-5.8 3591/1219=97, 725/637=71, 3589/3577=65, 3590/3.6=64...(6) QD1 LEU 96 - H GLN 405 far 0 99 0 - 7.4-11.4 Violated in 7 structures by 0.08 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.49 A increased from 3.29 A): 1 out of 9 assignments used, quality = 0.90: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.4 2.3=100 HG2 GLU 114 - HE21 GLN 105 far 10 99 10 - 2.4-11.5 HG2 GLN 101 - HE21 GLN 105 far 0 97 0 - 4.0-8.5 HB2 PRO 58 - HE21 GLN 105 far 0 98 0 - 4.2-15.1 HG2 GLU 114 - HE21 GLN 405 far 0 99 0 - 4.9-11.9 QG GLN 105 - HE21 GLN 405 far 0 90 0 - 6.3-11.4 HB2 PRO 58 - HE21 GLN 405 far 0 98 0 - 6.6-11.9 HG2 GLN 101 - HE21 GLN 405 far 0 97 0 - 8.6-13.4 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 8.9-13.2 Violated in 0 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.28 A increased from 4.03 A): 1 out of 18 assignments used, quality = 0.97: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.5-4.3 4.0=100 HG2 PRO 109 - HE21 GLN 105 far 14 81 18 - 2.8-9.4 HB3 PRO 58 - HE21 GLN 105 far 2 97 3 - 4.3-14.3 QB GLU 114 - HE21 GLN 405 far 2 60 3 - 3.5-10.4 QB GLU 114 - HE21 GLN 105 far 2 60 3 - 4.1-10.8 HB2 GLU 125 - HE21 GLN 405 far 0 68 0 - 5.2-27.4 HG2 PRO 109 - HE21 GLN 405 far 0 81 0 - 5.6-13.0 QB GLN 59 - HE21 GLN 105 far 0 71 0 - 5.7-15.1 HB2 GLN 101 - HE21 GLN 105 far 0 63 0 - 5.7-8.4 HB3 PRO 58 - HE21 GLN 405 far 0 97 0 - 6.3-11.7 HB2 PRO 112 - HE21 GLN 105 far 0 95 0 - 7.1-15.8 QB GLN 105 - HE21 GLN 405 far 0 97 0 - 7.9-11.5 HB2 PRO 112 - HE21 GLN 405 far 0 95 0 - 8.3-14.3 HB2 GLN 101 - HE21 GLN 405 far 0 63 0 - 8.4-14.3 HG3 PRO 97 - HE21 GLN 405 far 0 92 0 - 8.6-17.1 QG PRO 126 - HE21 GLN 405 far 0 89 0 - 8.9-25.2 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 9.0-12.2 QB GLN 59 - HE21 GLN 405 far 0 71 0 - 9.9-12.9 Violated in 1 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.50 A increased from 5.10 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 - HE21 GLN 405 poor 19 76 25 - 4.2-7.6 QB ALA 115 - HE21 GLN 105 poor 15 76 83 24 1.5-5.7 1681/7.2=14, 1681/1224=6, 8.5/1224=4 QB ALA 102 - HE21 GLN 105 far 2 87 3 - 5.5-8.0 QB ALA 102 - HE21 GLN 405 far 0 87 0 - 7.7-13.3 Violated in 0 structures by 0.00 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 12 assignments used, quality = 0.38: QD1 LEU 93 + HE21 GLN 105 OK 38 89 48 91 1.8-6.2 2.1/1342=56, ~1231=45, 3297=40, 1230/1.7=27 QD2 LEU 118 - HE21 GLN 105 poor 15 100 33 45 3.1-6.8 3938/8.2=15, 1681/1223=15, 1230/1.7=14, 3937/5.4=7 QD1 LEU 118 - HE21 GLN 105 poor 12 93 33 38 2.8-8.4 3941/8.2=14, 8.5/1223=13, ~1230=11, 1230/1.7=7 QD2 LEU 118 - HE21 GLN 405 far 10 100 10 - 1.9-9.3 QD1 LEU 118 - HE21 GLN 405 far 5 93 5 - 3.6-11.5 QD1 LEU 93 - HE21 GLN 405 lone 3 89 40 9 2.6-8.4 3297=4, 2.1/1342=2, 1230/1.7=2 QG2 ILE 100 - HE21 GLN 405 far 0 87 0 - 4.8-15.3 HB3 LEU 96 - HE21 GLN 105 far 0 100 0 - 5.1-10.8 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 5.5-10.2 HB3 LEU 96 - HE21 GLN 405 far 0 100 0 - 6.1-12.7 QG1 VAL 88 - HE21 GLN 405 far 0 97 0 - 8.8-15.2 QG1 VAL 88 - HE21 GLN 105 far 0 97 0 - 9.5-13.3 Violated in 10 structures by 0.38 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 10 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.9-3.5 4.0=100 HB2 LEU 118 - H GLY 106 far 9 60 15 - 4.1-6.6 QG PRO 126 - H GLY 406 far 0 73 0 - 5.2-29.3 HG2 PRO 109 - H GLY 106 far 0 93 0 - 5.4-9.0 QB GLU 114 - H GLY 406 far 0 78 0 - 6.8-13.1 HB2 LEU 118 - H GLY 406 far 0 60 0 - 7.1-16.4 QB GLU 114 - H GLY 106 far 0 78 0 - 7.6-10.6 QB GLN 105 - H GLY 406 far 0 100 0 - 8.8-15.3 HG2 PRO 109 - H GLY 406 far 0 93 0 - 9.2-15.8 QB GLN 59 - H GLY 106 far 0 87 0 - 9.8-19.5 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 3.3-4.9 4.7=100 HG2 GLU 114 - H GLY 106 far 0 95 0 - 6.5-12.5 QG GLN 105 - H GLY 406 far 0 76 0 - 7.0-15.3 HG2 GLN 101 - H GLY 106 far 0 100 0 - 7.3-10.8 HG2 GLU 114 - H GLY 406 far 0 95 0 - 8.8-15.1 HB2 PRO 98 - H GLY 106 far 0 78 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 1 out of 9 assignments used, quality = 0.90: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.5 2.3=100 HG2 GLU 114 - HE22 GLN 105 far 5 99 5 - 3.1-11.1 HG2 GLN 101 - HE22 GLN 105 far 5 97 5 - 2.9-8.9 HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 4.3-16.0 HG2 GLU 114 - HE22 GLN 405 far 0 99 0 - 5.8-12.3 HB2 PRO 58 - HE22 GLN 405 far 0 98 0 - 6.6-11.2 QG GLN 105 - HE22 GLN 405 far 0 90 0 - 7.2-11.2 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 8.3-12.5 HG2 GLN 101 - HE22 GLN 405 far 0 97 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 0 out of 10 assignments used, quality = 0.00: HG3 GLN 101 - HE22 GLN 105 poor 9 97 23 41 2.0-8.5 6.9/497=20, 4100=17, 4093/7.2=12 HB2 GLN 101 - HE22 GLN 105 far 5 99 5 - 4.2-8.8 HB3 PRO 58 - HE22 GLN 105 far 5 97 5 - 4.3-15.3 HB3 PRO 58 - HE22 GLN 405 far 0 97 0 - 6.8-11.3 HB2 GLU 125 - HE22 GLN 405 far 0 100 0 - 6.9-28.6 HG3 GLN 101 - HE22 GLN 405 far 0 97 0 - 8.1-13.4 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 8.8-12.5 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.3-14.2 HB2 GLN 101 - HE22 GLN 405 far 0 99 0 - 9.5-14.8 QG PRO 126 - HE22 GLN 405 far 0 100 0 - 9.6-26.3 Violated in 13 structures by 0.78 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 5.50 A increased from 4.70 A): 2 out of 12 assignments used, quality = 0.78: QD1 LEU 93 + HE22 GLN 105 OK 66 89 75 99 2.9-5.6 2.1/1231=87, 3297/1.7=66, ~1342=65, 3.9/521=43...(6) QD2 LEU 118 + HE22 GLN 105 OK 34 100 60 57 3.5-7.4 3938/8.2=28, 1224/1.7=21, ~1224=13, 3937/5.4=11 QD1 LEU 118 - HE22 GLN 105 poor 18 93 40 49 2.0-8.1 3941/8.2=26, 1224/1.7=17, ~1224=17 HB3 LEU 96 - HE22 GLN 105 far 12 100 13 - 4.2-10.3 QD1 LEU 118 - HE22 GLN 405 far 9 93 10 - 3.8-12.8 QG2 ILE 100 - HE22 GLN 405 far 7 87 8 - 5.0-15.7 QD1 LEU 93 - HE22 GLN 405 lone 5 89 50 10 3.6-7.8 3297/1.7=7, ~1342=3 QG2 ILE 100 - HE22 GLN 105 far 2 87 3 - 5.4-9.7 QD2 LEU 118 - HE22 GLN 405 lone 0 100 28 1 2.4-10.6 HB3 LEU 96 - HE22 GLN 405 far 0 100 0 - 6.5-13.9 QG1 VAL 88 - HE22 GLN 405 far 0 97 0 - 9.1-14.5 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.87: QD2 LEU 93 + HE22 GLN 105 OK 87 100 90 97 2.5-5.2 1342/1.7=69, ~3297=47, ~1224=38, 3.9/521=37...(7) QD2 LEU 93 - HE22 GLN 405 far 10 100 10 - 4.3-9.5 QD1 LEU 89 - HE22 GLN 405 far 0 93 0 - 5.6-14.5 QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 7.2-12.3 Violated in 1 structures by 0.01 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 4.22 A increased from 3.55 A): 1 out of 2 assignments used, quality = 0.99: QG GLN 107 + H GLN 107 OK 99 99 100 100 2.0-4.1 2.1/1233=93, 4.4=90, 4.5/491=51, ~506=36...(14) QG GLN 107 - H GLN 407 far 0 99 0 - 4.7-15.4 Violated in 0 structures by 0.00 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.71: QB GLN 107 + H GLN 107 OK 71 73 98 99 2.1-3.2 3.3=94, 2.1/1232=41, 4.0/491=33, 6.3/490=13...(9) QG GLU 125 - H GLN 407 far 0 85 0 - 4.1-28.8 QB GLN 107 - H GLN 407 far 0 73 0 - 5.7-14.6 QG GLU 125 - H GLN 107 far 0 85 0 - 7.2-18.5 HB2 PRO 126 - H GLN 407 far 0 97 0 - 7.4-32.6 Violated in 1 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 10 assignments used, quality = 0.00: HB VAL 104 + H GLN 107 far 0 97 0 - 5.3-6.7 HB2 PRO 109 + H GLN 107 far 0 92 0 - 5.9-7.6 HB2 ARG 103 + H GLN 107 far 0 83 0 - 5.9-8.2 HG LEU 93 + H GLN 107 far 0 81 0 - 6.2-12.6 HB2 PRO 109 + H GLN 407 far 0 92 0 - 6.5-14.9 QB ARG 123 + H GLN 407 far 0 100 0 - 7.7-24.3 HB VAL 104 + H GLN 407 far 0 97 0 - 7.7-16.9 HB3 GLN 101 + H GLN 107 far 0 71 0 - 8.3-10.6 HB3 PRO 126 + H GLN 407 far 0 99 0 - 8.6-32.4 HG LEU 93 + H GLN 407 far 0 81 0 - 9.3-14.0 Violated in 20 structures by 1.98 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 4.45 A increased from 3.96 A): 2 out of 9 assignments used, quality = 0.80: QQG VAL 104 + H GLN 107 OK 64 68 95 98 3.7-4.7 2.3/528=61, 3.5/509=48, 5.6/490=38, 3600/6.2=34...(11) QD2 LEU 118 + H GLN 107 OK 46 89 53 99 2.2-5.8 3933/3.3=57, 3915=46, ~3935=45, 3934/1232=42...(13) QD2 LEU 118 - H GLN 407 far 9 89 10 - 1.8-11.4 QD1 LEU 122 - H GLN 107 far 2 60 3 - 3.8-9.2 QQG VAL 104 - H GLN 407 far 0 68 0 - 6.2-11.4 QG2 ILE 100 - H GLN 107 far 0 100 0 - 7.3-10.9 QD1 ILE 100 - H GLN 107 far 0 87 0 - 8.0-11.3 QD1 LEU 122 - H GLN 407 far 0 60 0 - 8.6-18.0 QG2 ILE 100 - H GLN 407 far 0 100 0 - 9.3-18.3 Violated in 0 structures by 0.00 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.5-3.4 2.3=100 QG GLN 107 - HE21 GLN 407 far 0 99 0 - 9.1-16.0 HG3 GLN 59 - HE21 GLN 407 far 0 89 0 - 9.2-17.1 Violated in 0 structures by 0.00 A. Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 0 out of 4 assignments used, quality = 0.00: QG GLU 125 + HE21 GLN 107 far 0 68 0 - 4.7-16.3 QG GLU 125 + HE21 GLN 407 far 0 68 0 - 6.0-27.8 HB2 PRO 126 + HE21 GLN 407 far 0 87 0 - 8.1-32.6 HB2 PRO 126 + HE21 GLN 107 far 0 87 0 - 9.9-19.2 Violated in 20 structures by 6.79 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 0 out of 11 assignments used, quality = 0.00: HB2 ARG 103 + HE21 GLN 107 far 8 83 10 - 4.0-7.0 HB VAL 104 + HE21 GLN 107 far 0 97 0 - 4.4-6.7 HB2 PRO 109 + HE21 GLN 107 far 0 92 0 - 5.3-9.1 QB ARG 123 + HE21 GLN 107 far 0 100 0 - 7.6-11.6 HG LEU 93 + HE21 GLN 107 far 0 81 0 - 8.0-15.0 HG LEU 93 + HE21 GLN 407 far 0 81 0 - 8.2-16.9 HB3 PRO 126 + HE21 GLN 407 far 0 99 0 - 8.9-32.1 HB2 PRO 109 + HE21 GLN 407 far 0 92 0 - 9.2-15.7 HB3 GLN 101 + HE21 GLN 107 far 0 71 0 - 9.4-11.5 HB3 GLN 101 + HE21 GLN 407 far 0 71 0 - 9.8-20.2 HB3 PRO 126 + HE21 GLN 107 far 0 99 0 - 9.8-18.2 Violated in 16 structures by 0.43 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.90: HB3 LEU 118 + HE21 GLN 107 OK 90 97 93 100 2.0-4.6 3586/489=53, ~3936=52, ~3914=47, ~3919=46...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 5.5-8.5 HB3 LEU 118 - HE21 GLN 407 far 0 97 0 - 8.6-15.1 QB ALA 102 - HE21 GLN 407 far 0 97 0 - 9.1-19.2 Violated in 0 structures by 0.00 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 122 + HE21 GLN 107 poor 15 60 25 - 1.8-7.2 QD2 LEU 118 + HE21 GLN 107 far 11 89 13 - 2.4-6.0 QQG VAL 104 + HE21 GLN 107 far 5 68 8 - 3.4-5.6 QD2 LEU 118 + HE21 GLN 407 far 0 89 0 - 5.1-10.9 QG2 ILE 100 + HE21 GLN 107 far 0 100 0 - 5.7-9.4 QQG VAL 104 + HE21 GLN 407 far 0 68 0 - 6.8-11.5 QD1 ILE 100 + HE21 GLN 107 far 0 87 0 - 7.3-10.4 Violated in 11 structures by 0.24 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 4 assignments used, quality = 0.00: QG GLU 125 + HE22 GLN 107 far 0 68 0 - 4.9-16.3 QG GLU 125 + HE22 GLN 407 far 0 68 0 - 6.8-27.0 HB2 PRO 126 + HE22 GLN 407 far 0 87 0 - 9.5-31.7 HB2 PRO 126 + HE22 GLN 107 far 0 87 0 - 9.8-19.8 Violated in 20 structures by 6.74 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 2.1-2.7 2.3=100 QG GLN 107 - HE22 GLN 407 far 0 92 0 - 7.5-15.1 HG3 GLN 59 - HE22 GLN 407 far 0 100 0 - 8.7-16.1 HG2 GLU 113 - HE22 GLN 107 far 0 96 0 - 8.8-15.6 HG3 GLN 59 - HE22 GLN 107 far 0 100 0 - 9.4-21.4 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 5.50 A increased from 4.55 A): 2 out of 10 assignments used, quality = 0.92: HB VAL 104 + HE22 GLN 107 OK 90 97 93 100 4.2-5.8 3.0/488=86, ~489=66, 4.4/512=56, ~3588=48...(8) HB2 ARG 103 + HE22 GLN 107 OK 23 83 35 80 4.4-7.3 6.2/488=48, 7.6/512=30, 5.2/3579=26, ~507=25 HB2 PRO 109 - HE22 GLN 107 far 5 92 5 - 4.6-8.2 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 7.1-13.7 HB2 PRO 109 - HE22 GLN 407 far 0 92 0 - 7.6-14.0 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.1-11.8 HG LEU 93 - HE22 GLN 407 far 0 81 0 - 8.4-15.4 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 9.2-11.4 HB3 PRO 126 - HE22 GLN 407 far 0 99 0 - 9.8-31.3 HB VAL 104 - HE22 GLN 407 far 0 97 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 2 out of 7 assignments used, quality = 0.74: QD1 LEU 118 + HE22 GLN 107 OK 58 63 95 97 1.8-4.2 2.1/3914=46, 3936/2.3=44, 3935/3.8=33, ~3934=33...(12) QD2 LEU 118 + HE22 GLN 107 OK 38 97 40 99 2.8-4.7 3934/2.3=48, 3914=47, 2.1/3919=42, 3933/3.8=42...(12) QD2 LEU 118 - HE22 GLN 407 far 2 97 3 - 3.9-9.7 QD1 LEU 118 - HE22 GLN 407 far 0 63 0 - 5.6-11.7 QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 5.8-9.8 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 7.6-10.4 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 2.5-4.1 4.5=100 QG GLN 107 - H ARG 408 far 2 95 3 - 4.9-14.9 QG GLN 105 - H ARG 108 far 0 71 0 - 5.1-9.0 QG GLN 105 - H ARG 408 far 0 71 0 - 5.7-15.2 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 3 assignments used, quality = 0.00: QG GLU 125 + H ARG 408 far 0 68 0 - 5.6-28.4 HB2 PRO 126 + H ARG 408 far 0 87 0 - 6.9-32.2 QG GLU 125 + H ARG 108 far 0 68 0 - 8.9-21.2 Violated in 20 structures by 9.99 A. Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 0 out of 7 assignments used, quality = 0.00: HG2 PRO 109 - H ARG 108 poor 19 83 25 94 4.0-6.5 2.3/501=87, 6.7=38, 1254/7.8=9, 3932/1251=5...(6) HB2 LEU 118 - H ARG 108 far 2 100 3 - 4.7-8.7 QB GLU 114 - H ARG 408 far 2 96 3 - 4.5-11.6 QB GLU 114 - H ARG 108 far 0 96 0 - 5.4-8.1 HG2 PRO 109 - H ARG 408 far 0 83 0 - 5.6-13.1 HB2 LEU 118 - H ARG 408 far 0 100 0 - 6.9-15.9 QG GLU 90 - H ARG 408 far 0 93 0 - 9.9-22.0 Violated in 8 structures by 0.15 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 118 + H ARG 108 far 2 93 3 - 3.1-7.8 HG LEU 118 + H ARG 408 far 0 93 0 - 4.5-15.2 HB3 GLU 113 + H ARG 408 far 0 100 0 - 7.1-18.9 HB3 ARG 103 + H ARG 108 far 0 100 0 - 7.5-12.7 HG LEU 122 + H ARG 108 far 0 93 0 - 7.6-15.0 HB3 GLU 125 + H ARG 408 far 0 92 0 - 8.7-29.4 HB2 LEU 93 + H ARG 108 far 0 97 0 - 8.7-15.5 Violated in 19 structures by 1.79 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.95: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.3-3.8 3.9=100 HG3 PRO 109 - H ARG 108 far 6 63 10 - 3.9-6.4 HB2 ARG 108 - H ARG 408 far 0 95 0 - 5.1-16.0 HG3 PRO 109 - H ARG 408 far 0 63 0 - 6.6-12.6 Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 2 out of 7 assignments used, quality = 0.90: QD1 LEU 118 + H ARG 108 OK 74 81 93 99 2.3-5.3 3935/4.0=61, 3940/501=53, 3936/4.5=51, 3924/5.9=32...(13) QD2 LEU 118 + H ARG 108 OK 64 100 65 98 3.4-6.3 3933/4.0=64, 3934/4.5=52, 3939/501=48, 3915/491=35...(12) QD2 LEU 118 - H ARG 408 far 7 100 8 - 4.3-11.1 QD1 LEU 118 - H ARG 408 far 4 81 5 - 4.2-12.7 QD1 LEU 93 - H ARG 108 far 0 73 0 - 6.7-10.7 QD1 LEU 93 - H ARG 408 far 0 73 0 - 7.5-10.7 QG2 ILE 100 - H ARG 108 far 0 97 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 2 out of 5 assignments used, quality = 0.94: HG2 GLU 114 + H GLY 110 OK 92 95 98 100 1.2-4.4 1.8/1253=90, 3867/3.6=55, 1259/537=55, 2.5/1254=43...(14) HG2 GLU 114 + H GLY 410 OK 22 95 40 59 2.6-8.6 3868/537=15, 4.9/539=13, 2.5/3861=13, 4.0/3875=8...(10) QG GLN 105 - H GLY 110 far 0 76 0 - 5.8-10.6 QG GLN 105 - H GLY 410 far 0 76 0 - 6.0-13.2 HB2 PRO 58 - H GLY 110 far 0 90 0 - 9.5-17.5 Violated in 0 structures by 0.00 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 1 out of 9 assignments used, quality = 0.49: HG3 GLU 114 + H GLY 110 OK 49 60 85 96 2.5-5.8 1.8/1252=54, 2.5/1254=39, 3866=31, 4.9/540=30...(11) HG3 GLU 114 - H GLY 410 poor 20 60 33 - 2.4-9.2 HG3 GLU 113 - H GLY 110 far 7 89 8 - 4.3-10.2 HG3 GLU 113 - H GLY 410 far 2 89 3 - 4.1-10.8 HB2 LEU 89 - H GLY 410 far 0 71 0 - 4.9-12.9 HB2 LEU 89 - H GLY 110 far 0 71 0 - 6.8-11.3 HB VAL 119 - H GLY 410 far 0 60 0 - 7.5-17.4 HG3 GLU 85 - H GLY 110 far 0 87 0 - 9.5-15.3 HG2 PRO 58 - H GLY 110 far 0 83 0 - 9.8-17.1 Violated in 2 structures by 0.17 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 16 assignments used, quality = 0.96: QB GLU 114 + H GLY 110 OK 83 100 85 98 1.4-4.3 2.5/1253=47, 3856/560=40, 3861=37, 3857/537=35...(16) HG2 PRO 109 + H GLY 110 OK 79 99 90 88 1.8-3.9 3.8/560=50, 1.8/1256=47, 5.0=41, 1260/537=14...(6) QB GLU 114 - H GLY 410 poor 18 100 35 51 1.3-7.1 3857/537=15, 3861=11, 3.4/539=9, 2.5/1252=8...(11) HG2 PRO 109 - H GLY 410 far 2 99 3 - 2.3-9.1 HB2 PRO 112 - H GLY 410 far 0 93 0 - 5.2-11.8 HB2 LEU 118 - H GLY 410 far 0 98 0 - 5.3-13.5 HB2 LEU 118 - H GLY 110 far 0 98 0 - 6.4-8.9 QB GLN 105 - H GLY 110 far 0 89 0 - 7.1-10.6 QB GLU 85 - H GLY 110 far 0 97 0 - 7.3-14.9 HB2 PRO 112 - H GLY 110 far 0 93 0 - 7.8-8.8 QB GLN 105 - H GLY 410 far 0 89 0 - 7.9-13.4 QG GLU 90 - H GLY 110 far 0 63 0 - 8.9-15.4 QB GLN 59 - H GLY 410 far 0 100 0 - 9.0-13.9 QB GLU 85 - H GLY 410 far 0 97 0 - 9.3-16.0 QG GLU 90 - H GLY 410 far 0 63 0 - 9.4-16.2 QB GLN 59 - H GLY 110 far 0 100 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 10 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 1.4-1.8 4.0=100 HB3 GLU 113 - H GLY 410 far 7 100 8 - 1.9-13.1 HG LEU 118 - H GLY 410 far 4 81 5 - 3.4-12.1 HB3 PRO 109 - H GLY 410 far 3 65 5 - 3.4-8.2 HB3 PRO 112 - H GLY 410 far 0 100 0 - 4.6-11.6 HG LEU 118 - H GLY 110 far 0 81 0 - 5.0-8.2 HB2 LEU 93 - H GLY 110 far 0 89 0 - 5.1-11.3 HB3 GLU 113 - H GLY 110 far 0 100 0 - 6.0-9.8 HB3 PRO 112 - H GLY 110 far 0 100 0 - 7.2-8.8 HB2 LEU 93 - H GLY 410 far 0 89 0 - 7.5-10.3 Violated in 0 structures by 0.00 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 1 out of 6 assignments used, quality = 0.80: HG3 PRO 109 + H GLY 110 OK 80 81 100 100 1.8-4.3 5.0=86, 3.8/560=75, 1262/537=54, 1.8/1254=43...(11) HG3 PRO 109 - H GLY 410 far 4 81 5 - 3.7-9.7 HB2 ARG 108 - H GLY 110 far 0 99 0 - 6.2-8.2 HB2 LEU 86 - H GLY 410 far 0 100 0 - 6.4-18.4 HB2 ARG 108 - H GLY 410 far 0 99 0 - 7.7-13.2 HB2 LEU 86 - H GLY 110 far 0 100 0 - 9.7-16.5 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 9 assignments used, quality = 0.92: QD1 LEU 118 + H GLY 110 OK 69 81 88 98 4.1-6.1 3924/3.6=62, 3689/4.0=50, 3940/5.6=46, 3685/4.0=35...(11) QD2 LEU 118 + H GLY 110 OK 61 100 63 98 3.9-6.7 3879/1252=49, 3939/5.6=45, 3689/4.0=38, 3685/4.0=37...(13) QD1 LEU 93 + H GLY 110 OK 33 73 48 96 3.1-7.6 1265/537=75, 2.1/1258=46, 3876/1253=44, 3273/1252=18...(8) QD1 LEU 93 - H GLY 410 poor 15 73 20 - 3.9-7.1 QD2 LEU 118 - H GLY 410 poor 7 100 23 30 2.1-9.2 3879/1252=12, 3882/3875=5, 3880/3861=5, 3917/540=5...(6) QD1 LEU 118 - H GLY 410 far 4 81 5 - 2.7-10.3 QD2 LEU 86 - H GLY 410 far 0 81 0 - 7.1-16.4 QG1 VAL 88 - H GLY 110 far 0 100 0 - 7.9-12.1 QG1 VAL 88 - H GLY 410 far 0 100 0 - 8.0-13.1 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 = 0.56: QD2 LEU 93 + H GLY 110 OK 36 97 45 82 2.4-9.4 3266/5.0=53, 1264/537=33, 3293/540=16, 2.1/1257=13...(7) QD1 LEU 89 + H GLY 410 OK 31 99 35 90 2.3-9.3 3715/3.0=67, 3194/537=57, 3193/6.3=20, 3775/8.0=8 QD1 LEU 89 - H GLY 110 far 10 99 10 - 4.0-7.8 QD2 LEU 93 - H GLY 410 far 5 97 5 - 4.8-9.3 Violated in 4 structures by 0.15 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 7 assignments used, quality = 0.85: HG2 GLU 114 + H SER 111 OK 85 100 88 98 1.4-4.9 3868=59, 2.5/3857=50, 3870/566=45, 1.8/3863=45...(10) HG2 GLU 114 - H SER 411 poor 18 100 23 80 1.5-7.7 4.0/555=49, 2.5/3857=21, 3868=17, 1.8/3863=16...(8) QG GLN 105 - H SER 111 far 0 98 0 - 5.8-11.7 QG GLN 105 - H SER 411 far 0 98 0 - 6.7-13.6 HG2 GLU 85 - H SER 111 far 0 100 0 - 9.1-15.3 HB2 PRO 58 - H SER 111 far 0 100 0 - 9.1-16.8 HG2 GLU 85 - H SER 411 far 0 100 0 - 9.3-17.0 Violated in 3 structures by 0.07 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.87 A increased from 3.10 A): 3 out of 16 assignments used, quality = 0.95: QB GLU 114 + H SER 111 OK 86 100 88 99 1.8-4.3 3857=64, 1282/566=51, 2.5/1259=48, 2.5/3863=34...(15) HG2 PRO 109 + H SER 111 OK 45 99 48 95 2.6-5.4 2.3/1261=67, 2.3/3702=44, 1.8/1262=38, 5.0/537=37...(7) QB GLU 114 + H SER 411 OK 37 100 43 87 1.1-6.8 2.5/555=59, 3857=27, 3.4/563=15, 2.5/3863=12...(12) HG2 PRO 109 - H SER 411 far 2 99 3 - 2.5-9.0 HB2 PRO 112 - H SER 411 far 2 93 3 - 3.8-10.3 HB2 PRO 112 - H SER 111 far 0 93 0 - 6.1-7.0 HB2 LEU 118 - H SER 411 far 0 98 0 - 6.7-13.2 HB2 LEU 118 - H SER 111 far 0 98 0 - 6.9-9.8 QB GLN 105 - H SER 111 far 0 89 0 - 6.9-11.7 QB GLU 85 - H SER 111 far 0 97 0 - 7.0-13.4 QB GLU 85 - H SER 411 far 0 97 0 - 8.2-14.6 QB GLN 105 - H SER 411 far 0 89 0 - 8.4-13.6 QG GLU 90 - H SER 111 far 0 63 0 - 8.7-14.1 QB GLN 59 - H SER 411 far 0 100 0 - 8.8-13.3 QG GLU 90 - H SER 411 far 0 63 0 - 9.1-14.5 QB GLN 59 - H SER 111 far 0 100 0 - 9.4-14.7 Violated in 1 structures by 0.01 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.95: HB3 PRO 109 + H SER 111 OK 95 100 98 97 2.3-3.7 4.0/537=53, 1.8/3702=46, 3700=44, 2.3/1262=37...(9) HB3 PRO 109 - H SER 411 far 8 100 8 - 2.1-7.9 HB3 PRO 112 - H SER 411 far 2 78 3 - 3.8-10.0 HB3 PRO 112 - H SER 111 far 0 78 0 - 6.0-7.1 QB ARG 66 - H SER 411 far 0 71 0 - 9.3-16.7 Violated in 1 structures by 0.01 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 5.34 A increased from 4.50 A): 1 out of 8 assignments used, quality = 0.75: HG3 PRO 109 + H SER 111 OK 75 81 93 100 3.4-5.3 2.3/1261=97, 2.3/3702=83, 1256/537=74, 7.5=36...(10) HG3 PRO 109 - H SER 411 far 4 81 5 - 3.4-8.3 HB2 LEU 86 - H SER 411 far 2 100 3 - 5.1-16.6 HB2 ARG 108 - H SER 111 far 0 99 0 - 7.8-10.1 HB2 LEU 86 - H SER 111 far 0 100 0 - 8.6-15.4 HB2 ARG 108 - H SER 411 far 0 99 0 - 8.6-13.5 HB2 LEU 62 - H SER 411 far 0 89 0 - 9.0-13.2 HB2 LEU 62 - H SER 111 far 0 89 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 + H SER 111 far 11 90 13 - 3.3-6.6 QB ALA 115 + H SER 411 far 5 90 5 - 2.6-8.2 HG LEU 62 + H SER 411 far 0 63 0 - 8.2-11.7 HG LEU 62 + H SER 111 far 0 63 0 - 8.3-14.3 Violated in 18 structures by 0.76 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.42: QD1 LEU 89 + H SER 411 OK 25 81 35 89 1.8-7.9 2.1/3199=49, 3194=42, 3715/3.6=36, 3193/3.0=19...(7) QD2 LEU 93 + H SER 111 OK 23 100 30 77 2.2-8.7 2.1/1265=48, 3266/1262=25, 1258/537=17, 3278/5.9=10...(8) QD1 LEU 89 - H SER 111 far 8 81 10 - 3.2-6.2 QD2 LEU 93 - H SER 411 far 0 100 0 - 4.0-9.0 Violated in 5 structures by 0.27 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 1 out of 10 assignments used, quality = 0.34: QD1 LEU 93 + H SER 111 OK 34 89 43 90 3.3-7.6 2.1/1264=44, 3876/3863=39, 3279/5.9=33, 3299/566=25...(10) QD1 LEU 93 - H SER 411 far 16 89 18 - 3.0-7.3 QD2 LEU 118 - H SER 411 far 5 100 5 - 3.2-8.9 QD1 LEU 118 - H SER 411 far 5 93 5 - 4.0-9.8 QD1 LEU 118 - H SER 111 far 0 93 0 - 4.8-6.8 QD2 LEU 118 - H SER 111 far 0 100 0 - 5.1-7.5 QD2 LEU 86 - H SER 411 far 0 63 0 - 6.1-15.0 QG1 VAL 88 - H SER 111 far 0 97 0 - 6.3-10.8 QG1 VAL 88 - H SER 411 far 0 97 0 - 6.5-11.9 QD2 LEU 86 - H SER 111 far 0 63 0 - 9.2-14.0 Violated in 9 structures by 0.52 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 4.29 A increased from 3.81 A): 2 out of 6 assignments used, quality = 0.87: HG2 GLU 113 + H GLU 113 OK 83 92 90 100 1.8-4.5 3.0/1268=78, 4.9=67, 492/2.9=57, 3.0/3827=56...(23) HG2 GLU 113 + H GLU 413 OK 23 92 30 85 2.7-7.6 1.8/3820=22, 3818=18, 3.0/3829=12, 3817/535=12...(21) HG2 GLN 59 - H GLU 113 far 0 78 0 - 7.1-12.3 HG2 GLN 59 - H GLU 413 far 0 78 0 - 7.2-10.3 QB GLU 90 - H GLU 413 far 0 98 0 - 7.6-13.3 QB GLU 90 - H GLU 113 far 0 98 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 4.31 A increased from 3.63 A): 2 out of 3 assignments used, quality = 0.90: HG3 GLU 113 + H GLU 113 OK 85 100 85 100 1.8-4.8 3.0/1268=78, 4.9=68, 1.8/1266=61, 1431/2.9=57...(22) HG3 GLU 113 + H GLU 413 OK 35 100 40 87 2.0-6.8 3820=28, 1.8/1266=17, 3839/1663=16, 491/3.0=15...(20) HG3 GLU 81 - H GLU 113 far 0 99 0 - 9.7-18.7 Violated in 1 structures by 0.01 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.38 A increased from 3.18 A): 1 out of 2 assignments used, quality = 0.63: HB2 GLU 113 + H GLU 113 OK 63 65 98 98 2.1-3.3 4.0=59, 1.8/3827=45, 4.2/535=36, 3.0/1266=30...(18) HB2 GLU 113 - H GLU 413 poor 20 65 30 - 1.7-8.0 Violated in 0 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.90 A increased from 3.12 A): 2 out of 12 assignments used, quality = 0.97: HB3 GLU 113 + H GLU 113 OK 96 96 100 100 2.1-3.9 4.0=91, 1.8/1268=87, 4.2/535=49, 3.0/1266=40...(23) HB3 PRO 112 + H GLU 113 OK 37 100 38 100 1.9-4.7 3.7=100 HB3 GLU 113 - H GLU 413 poor 17 96 23 81 2.8-7.8 1280/535=26, 1283/564=15, 3.0/3820=15, 3827=14...(19) HB3 PRO 112 - H GLU 413 far 10 100 10 - 2.2-7.5 HB2 LEU 93 - H GLU 113 far 2 73 3 - 3.8-10.6 HB3 PRO 109 - H GLU 413 far 0 83 0 - 4.1-9.9 HB3 PRO 109 - H GLU 113 far 0 83 0 - 4.5-8.1 HG LEU 118 - H GLU 413 far 0 63 0 - 5.4-13.7 HB2 LEU 93 - H GLU 413 far 0 73 0 - 5.5-10.3 HG LEU 118 - H GLU 113 far 0 63 0 - 6.8-10.0 QB ALA 61 - H GLU 113 far 0 95 0 - 7.6-11.2 QB ALA 61 - H GLU 413 far 0 95 0 - 7.6-11.3 Violated in 0 structures by 0.00 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.54: QB ALA 115 + H GLU 413 OK 38 97 43 92 3.3-8.9 1683/4.0=27, 2.9/564=27, 3840/5.1=24, ~567=20...(19) QB ALA 115 + H GLU 113 OK 26 97 28 99 3.1-6.4 2.9/564=49, 5.7/535=47, 1685/6.3=37, 3.6/544=34...(19) HG LEU 62 - H GLU 113 far 2 100 3 - 4.3-9.9 HG LEU 62 - H GLU 413 far 2 100 3 - 4.6-7.5 HB3 LEU 93 - H GLU 113 far 0 71 0 - 5.2-12.1 HB3 LEU 93 - H GLU 413 far 0 71 0 - 7.1-11.5 Violated in 8 structures by 0.36 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 5.50 A increased from 4.72 A): 2 out of 2 assignments used, quality = 0.77: QB ALA 116 + H GLU 113 OK 70 97 73 100 4.3-6.1 3842/2.9=94, 1663=73, 2.9/544=49, 5.3/564=39...(21) QB ALA 116 + H GLU 413 OK 23 97 25 96 4.2-7.7 3839/5.1=39, 4.6/1270=37, 1663=24, 5.3/564=22...(17) Violated in 3 structures by 0.04 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 + H GLU 113 far 0 100 0 - 6.2-8.4 QQG VAL 104 + H GLU 413 far 0 100 0 - 6.4-10.3 QD2 LEU 86 + H GLU 113 far 0 95 0 - 8.3-12.8 QD2 LEU 86 + H GLU 413 far 0 95 0 - 8.4-14.3 Violated in 20 structures by 1.70 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 113 far 2 93 3 - 5.2-9.2 QD1 LEU 65 + H GLU 413 far 0 93 0 - 5.5-9.3 QD1 LEU 87 + H GLU 413 far 0 63 0 - 8.4-14.0 QD1 LEU 87 + H GLU 113 far 0 63 0 - 9.5-12.3 Violated in 20 structures by 1.36 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 5.24 A increased from 4.66 A): 2 out of 2 assignments used, quality = 0.93: QD1 LEU 62 + H GLU 413 OK 85 100 85 100 2.8-5.5 ~8213=67, 3837/3.0=52, 2.1/1275=51, 2307=45...(27) QD1 LEU 62 + H GLU 113 OK 57 100 58 99 2.9-7.0 3791/3.7=37, 3745/3.5=35, 2307=32, 3837/2.9=30...(24) Violated in 1 structures by 0.00 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 5.45 A increased from 4.84 A): 2 out of 2 assignments used, quality = 0.93: QD2 LEU 62 + H GLU 413 OK 88 98 90 100 2.9-6.1 8213/3.0=90, 2316=52, 3752/4.0=50, 2.1/1274=49...(25) QD2 LEU 62 + H GLU 113 OK 39 98 40 99 1.8-7.0 2.1/1274=33, 3751/3.7=29, 3747/5.0=28, 3746/3.5=28...(25) Violated in 0 structures by 0.00 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 9 assignments used, quality = 0.39: HG2 GLU 114 + H GLU 114 OK 39 78 53 94 1.9-4.6 2.5/1277=58, 1.8/3864=37, 4.9=33, 1281/534=27...(10) HG2 GLU 114 - H GLU 414 far 6 78 8 - 2.2-8.9 QG GLN 105 - H GLU 414 far 0 96 0 - 5.8-12.9 QG GLN 105 - H GLU 114 far 0 96 0 - 6.5-11.7 HB2 PRO 58 - H GLU 414 far 0 85 0 - 7.1-12.4 QG GLN 107 - H GLU 414 far 0 68 0 - 7.4-15.2 HB2 PRO 58 - H GLU 114 far 0 85 0 - 7.7-13.3 QG GLN 107 - H GLU 114 far 0 68 0 - 8.0-11.2 HG2 GLU 85 - H GLU 114 far 0 78 0 - 9.4-16.5 Violated in 14 structures by 0.40 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 3.10 A increased from 2.91 A): 1 out of 16 assignments used, quality = 0.85: QB GLU 114 + H GLU 114 OK 85 90 98 97 2.1-3.1 3.4=76, 2.5/1276=50, 1282/534=30, 2.5/3864=26...(12) QB GLU 114 - H GLU 414 poor 12 90 25 54 1.1-6.0 3858=12, 509/3.0=9, 2.5/3869=8, 2.5/3864=8...(15) HG2 PRO 109 - H GLU 414 far 7 99 8 - 2.8-10.6 HB2 PRO 112 - H GLU 414 far 0 100 0 - 3.9-8.7 HG2 PRO 109 - H GLU 114 far 0 99 0 - 4.1-7.5 HB2 PRO 112 - H GLU 114 far 0 100 0 - 4.4-6.7 HB2 LEU 118 - H GLU 414 far 0 76 0 - 5.0-12.6 QB GLN 59 - H GLU 114 far 0 96 0 - 6.3-11.2 QB GLN 59 - H GLU 414 far 0 96 0 - 6.5-9.9 HB2 LEU 118 - H GLU 114 far 0 76 0 - 6.5-8.7 QB GLN 105 - H GLU 414 far 0 100 0 - 7.3-14.1 QB GLU 85 - H GLU 114 far 0 71 0 - 7.5-12.8 QB GLN 105 - H GLU 114 far 0 100 0 - 7.8-12.2 HB3 PRO 58 - H GLU 414 far 0 76 0 - 8.1-11.1 QB GLU 85 - H GLU 414 far 0 71 0 - 8.8-14.7 HB3 PRO 58 - H GLU 114 far 0 76 0 - 9.1-12.1 Violated in 1 structures by 0.01 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 0 out of 14 assignments used, quality = 0.00: QD2 LEU 118 + H GLU 414 far 11 89 13 - 4.0-9.4 QD2 LEU 118 + H GLU 114 far 9 89 10 - 4.2-6.5 QQG VAL 104 + H GLU 414 far 0 68 0 - 5.1-9.5 QQG VAL 104 + H GLU 114 far 0 68 0 - 5.3-7.0 QG1 VAL 88 + H GLU 414 far 0 98 0 - 5.5-10.2 QG1 VAL 88 + H GLU 114 far 0 98 0 - 5.7-9.9 HB3 LEU 96 + H GLU 114 far 0 78 0 - 8.8-14.1 QD1 LEU 122 + H GLU 414 far 0 60 0 - 8.9-15.9 QD2 LEU 86 + H GLU 114 far 0 99 0 - 9.6-14.5 HB3 LEU 96 + H GLU 414 far 0 78 0 - 9.6-15.8 QD1 ILE 100 + H GLU 114 far 0 87 0 - 9.7-12.2 QD2 LEU 86 + H GLU 414 far 0 99 0 - 9.7-15.5 QD1 ILE 100 + H GLU 414 far 0 87 0 - 9.8-13.4 QD1 LEU 122 + H GLU 114 far 0 60 0 - 9.8-13.9 Violated in 11 structures by 0.18 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 89 + H GLU 414 poor 19 76 25 - 3.3-8.0 QD2 LEU 89 + H GLU 114 far 6 76 8 - 4.0-8.8 QD1 LEU 65 + H GLU 414 far 0 99 0 - 7.0-10.2 QD1 LEU 65 + H GLU 114 far 0 99 0 - 7.5-10.2 Violated in 16 structures by 0.80 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 1 out of 13 assignments used, quality = 0.25: HB3 GLU 113 + H GLU 114 OK 25 100 30 83 1.9-4.6 4.2=51, 4.0/535=39, 6.1/1277=15, 6.2/3803=10...(10) HB3 GLU 113 - H GLU 414 poor 19 100 38 50 1.7-9.3 1283/534=15, 3.0/3819=9, 3826=8, 1.8/3828=8...(9) HB3 PRO 109 - H GLU 114 far 11 65 18 - 3.1-5.7 HB3 PRO 109 - H GLU 414 far 8 65 13 - 2.4-9.0 HB2 LEU 93 - H GLU 114 far 0 89 0 - 3.6-9.9 HG LEU 118 - H GLU 414 far 0 81 0 - 3.7-12.2 HB3 PRO 112 - H GLU 414 far 0 100 0 - 3.8-8.4 HB3 PRO 112 - H GLU 114 far 0 100 0 - 4.1-6.7 HG LEU 118 - H GLU 114 far 0 81 0 - 5.1-8.0 HB2 LEU 93 - H GLU 414 far 0 89 0 - 5.8-10.0 QB ALA 61 - H GLU 414 far 0 83 0 - 8.5-11.8 QB ALA 61 - H GLU 114 far 0 83 0 - 8.7-11.9 HB3 GLU 81 - H GLU 114 far 0 68 0 - 9.9-18.3 Violated in 14 structures by 0.58 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.35 A increased from 4.10 A): 1 out of 6 assignments used, quality = 0.78: HG2 GLU 114 + H ALA 115 OK 78 92 85 100 1.3-5.5 2.5/1282=87, 3870=83, 1.8/3865=79, 1276/534=56...(18) HG2 GLU 114 - H ALA 415 far 7 92 8 - 1.8-7.3 QG GLN 105 - H ALA 415 far 0 100 0 - 5.1-11.7 QG GLN 105 - H ALA 115 far 0 100 0 - 5.6-9.7 HB2 PRO 58 - H ALA 415 far 0 96 0 - 6.0-11.1 HB2 PRO 58 - H ALA 115 far 0 96 0 - 6.1-12.8 Violated in 4 structures by 0.09 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.34 A increased from 3.14 A): 1 out of 13 assignments used, quality = 0.85: QB GLU 114 + H ALA 115 OK 85 98 88 99 1.4-3.9 3859=77, 1685/2.9=48, 2.5/3865=40, 2.5/1281=39...(20) HG2 PRO 109 - H ALA 115 far 12 100 13 - 2.5-6.2 QB GLU 114 - H ALA 415 far 12 98 13 - 2.9-6.1 HG2 PRO 109 - H ALA 415 far 2 100 3 - 3.1-10.2 HB2 PRO 112 - H ALA 415 far 0 99 0 - 3.9-9.8 HB2 LEU 118 - H ALA 115 far 0 90 0 - 4.2-6.5 HB2 LEU 118 - H ALA 415 far 0 90 0 - 5.0-9.9 HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.2-8.0 QB GLN 105 - H ALA 115 far 0 97 0 - 5.7-9.9 QB GLN 59 - H ALA 415 far 0 100 0 - 5.8-9.6 QB GLN 59 - H ALA 115 far 0 100 0 - 6.2-12.5 QB GLN 105 - H ALA 415 far 0 97 0 - 6.6-12.5 QB GLU 85 - H ALA 115 far 0 87 0 - 9.7-14.9 Violated in 4 structures by 0.07 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 2 out of 11 assignments used, quality = 0.41: HB3 PRO 109 + H ALA 115 OK 23 95 25 98 1.8-5.1 1.8/3704=63, 3686/2.9=43, 1261/566=32, 3701=30...(16) HB3 GLU 113 + H ALA 415 OK 23 85 40 67 0.7-10.6 3.0/567=22, 1683/2.9=21, 1280/4.6=12, 4.0/564=12...(10) HB3 PRO 112 - H ALA 415 far 2 98 3 - 2.7-9.4 HB3 PRO 109 - H ALA 415 far 0 95 0 - 3.8-8.6 HB3 GLU 113 - H ALA 115 far 0 85 0 - 4.2-7.3 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.5-8.2 HG LEU 96 - H ALA 115 far 0 71 0 - 6.8-11.6 QB ALA 61 - H ALA 415 far 0 99 0 - 8.4-10.9 QB ALA 61 - H ALA 115 far 0 99 0 - 8.6-11.9 HG LEU 96 - H ALA 415 far 0 71 0 - 9.1-13.3 HB3 ARG 103 - H ALA 115 far 0 89 0 - 9.9-12.3 Violated in 9 structures by 0.36 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 6 assignments used, quality = 0.88: QB ALA 115 + H ALA 115 OK 88 90 100 97 2.0-2.3 2.9=90, 3.6/630=31, 1685/1282=27, 4.6/1285=11...(9) QB ALA 115 - H ALA 415 far 11 90 13 - 2.4-5.8 HG LEU 62 - H ALA 115 far 0 63 0 - 6.1-11.6 HG LEU 62 - H ALA 415 far 0 63 0 - 6.3-10.4 QB ALA 102 - H ALA 415 far 0 71 0 - 9.1-14.9 QB ALA 102 - H ALA 115 far 0 71 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 4.72 A increased from 3.77 A): 2 out of 2 assignments used, quality = 0.88: QB ALA 116 + H ALA 115 OK 82 89 93 100 3.7-4.8 2.9/630=88, 5.3=69, 4.6/1284=68, ~982=38...(18) QB ALA 116 + H ALA 415 OK 32 89 50 72 1.8-8.5 3842/567=32, 3839/8.2=12, 4.6/1690=12, 1271/564=12...(11) Violated in 0 structures by 0.00 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.85 A increased from 4.08 A): 4 out of 12 assignments used, quality = 0.99: QD2 LEU 118 + H ALA 115 OK 80 100 80 100 2.4-5.5 2.1/3913=82, 3937/3.0=69, 3917=65, 2.1/3922=64...(23) QD1 LEU 118 + H ALA 115 OK 62 81 78 100 2.6-5.8 2.1/3913=82, 3942/3.0=68, 3922=63, 2.1/3917=53...(22) QD1 LEU 93 + H ALA 115 OK 62 73 85 100 1.3-6.8 3876/3865=66, 1265/542=55, 2.1/3293=50, 3299=38...(19) QD1 LEU 93 + H ALA 415 OK 49 73 80 84 1.7-5.5 3299=28, 2.1/3293=26, 3845/567=23, ~1684=19...(12) QD2 LEU 118 - H ALA 415 far 15 100 15 - 3.2-7.2 QD1 LEU 118 - H ALA 415 far 2 81 3 - 4.8-9.0 QG1 VAL 88 - H ALA 415 far 0 100 0 - 6.5-10.9 QG1 VAL 88 - H ALA 115 far 0 100 0 - 6.5-10.4 HB3 LEU 96 - H ALA 115 far 0 98 0 - 7.5-11.9 QG2 ILE 100 - H ALA 115 far 0 97 0 - 8.7-11.5 HB3 LEU 96 - H ALA 415 far 0 98 0 - 8.9-14.0 QG2 ILE 100 - H ALA 415 far 0 97 0 - 9.2-14.1 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 89 + H ALA 415 far 4 76 5 - 3.5-8.9 QD2 LEU 89 + H ALA 115 far 0 76 0 - 4.1-8.3 QD1 LEU 65 + H ALA 115 far 0 99 0 - 7.2-10.9 QD1 LEU 65 + H ALA 415 far 0 99 0 - 7.5-10.6 Violated in 18 structures by 2.09 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + H ALA 115 far 2 100 3 - 4.4-9.0 QD1 LEU 62 + H ALA 415 far 0 100 0 - 5.0-7.6 Violated in 20 structures by 0.82 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 120 + H ALA 117 far 9 73 13 - 4.5-7.2 HB2 ASP 120 + H ALA 417 far 0 73 0 - 9.4-14.2 Violated in 19 structures by 1.35 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 0 out of 8 assignments used, quality = 0.00: HG2 GLU 114 - H ALA 417 far 12 99 13 - 3.0-11.6 QG GLN 105 - H ALA 417 lone 0 100 28 1 3.0-15.4 HG2 GLU 114 - H ALA 117 far 0 99 0 - 5.1-8.0 HG2 GLN 101 - H ALA 417 far 0 73 0 - 5.3-17.4 HB2 PRO 58 - H ALA 417 far 0 100 0 - 5.8-9.4 QG GLN 105 - H ALA 117 far 0 100 0 - 7.7-10.9 HB2 PRO 58 - H ALA 117 far 0 100 0 - 8.2-11.4 HG2 GLN 101 - H ALA 117 far 0 73 0 - 9.8-13.5 Violated in 13 structures by 0.73 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 0 out of 10 assignments used, quality = 0.00: HG3 GLU 113 - H ALA 417 poor 11 89 25 48 1.8-11.5 3839/1659=32, 3.0/1293=12, 3835/1299=10, 7.7/1295=2 HG3 GLU 114 - H ALA 417 far 8 60 13 - 2.0-10.5 HG3 GLU 114 - H ALA 117 far 5 60 8 - 4.0-7.1 HB VAL 119 - H ALA 117 far 3 60 5 - 4.2-7.7 HG3 GLU 113 - H ALA 117 far 2 89 3 - 3.6-8.5 HB VAL 119 - H ALA 417 far 2 60 3 - 4.0-13.7 HG2 PRO 58 - H ALA 417 far 0 83 0 - 4.7-7.4 HG2 PRO 58 - H ALA 117 far 0 83 0 - 7.7-11.0 HB2 LEU 89 - H ALA 417 far 0 71 0 - 9.3-15.2 HB2 LEU 89 - H ALA 117 far 0 71 0 - 9.3-14.5 Violated in 9 structures by 0.11 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 0 out of 12 assignments used, quality = 0.00: HG2 PRO 109 + H ALA 417 poor 17 83 20 - 2.9-13.6 QB GLN 59 + H ALA 417 far 7 90 8 - 3.9-8.6 HB2 LEU 118 + H ALA 417 far 2 100 3 - 3.4-13.6 HB2 LEU 118 + H ALA 117 far 2 100 3 - 4.0-5.4 QB GLU 114 + H ALA 417 far 2 96 3 - 2.5-9.0 QB GLU 114 + H ALA 117 far 0 96 0 - 4.4-5.9 HG2 PRO 109 + H ALA 117 far 0 83 0 - 4.7-9.3 QB GLN 59 + H ALA 117 far 0 90 0 - 6.2-11.4 HB2 PRO 112 + H ALA 417 far 0 63 0 - 6.5-12.9 HB2 PRO 112 + H ALA 117 far 0 63 0 - 7.4-10.9 HG3 PRO 97 + H ALA 417 far 0 68 0 - 8.5-19.3 HB2 GLU 60 + H ALA 417 far 0 100 0 - 9.8-13.8 Violated in 5 structures by 0.06 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 5.35 A increased from 4.28 A): 3 out of 15 assignments used, quality = 0.93: HG LEU 118 + H ALA 117 OK 82 99 83 100 3.1-6.3 3912/574=94, 2.1/1297=54, 528/6.4=48, 6.9/1695=45...(11) HB3 GLU 113 + H ALA 417 OK 39 98 45 89 1.3-11.7 3.0/1291=84, 1683/6.2=18, 3888/6.4=12, 7.1/1295=5 HB3 GLU 113 + H ALA 117 OK 37 98 40 95 2.7-8.0 3.0/575=86, 6.0/577=46, 7.1/1295=30, 2274/2303=3 HG LEU 118 - H ALA 417 far 10 99 10 - 4.5-13.4 HB3 GLN 101 - H ALA 417 far 0 76 0 - 5.8-18.2 HB2 LEU 93 - H ALA 117 far 0 100 0 - 6.2-11.1 HB2 LEU 93 - H ALA 417 far 0 100 0 - 6.6-12.7 HB3 PRO 112 - H ALA 417 far 0 85 0 - 6.7-12.8 HB3 ARG 103 - H ALA 417 far 0 97 0 - 7.2-19.2 HB3 PRO 112 - H ALA 117 far 0 85 0 - 7.5-10.7 HB3 GLU 125 - H ALA 117 far 0 99 0 - 7.6-16.7 HB3 ARG 103 - H ALA 117 far 0 97 0 - 8.6-11.5 HG LEU 122 - H ALA 117 far 0 99 0 - 8.6-11.4 HG LEU 122 - H ALA 417 far 0 99 0 - 9.3-19.6 HB3 GLN 101 - H ALA 117 far 0 76 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.87: QB ALA 116 + H ALA 117 OK 87 100 88 99 1.8-3.3 1659=90, 2.9/533=49, 1624/3.0=33, 4.5/1695=31...(12) QB ALA 116 - H ALA 417 far 0 100 0 - 4.1-8.4 Violated in 3 structures by 0.01 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 4.65 A increased from 3.72 A): 1 out of 4 assignments used, quality = 0.87: QB ALA 115 + H ALA 117 OK 87 100 88 100 3.6-5.0 3.6/533=81, 4.6/1294=64, 4.9/577=44, 6.2=43...(15) QB ALA 115 - H ALA 417 poor 14 100 50 28 1.4-9.5 1691/631=14, 7.1/1293=6, 1690/7.9=4, 1688/130=3 HG LEU 62 - H ALA 417 far 5 99 5 - 4.2-12.1 HG LEU 62 - H ALA 117 far 0 99 0 - 6.8-13.4 Violated in 3 structures by 0.03 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.1-2.3 1695=100, 1694/574=37, 4.5/1294=19, 1693/533=17...(9) QB ALA 117 - H ALA 417 far 0 100 0 - 5.6-8.6 QG ARG 108 - H ALA 417 far 0 100 0 - 5.8-18.1 HB2 LEU 96 - H ALA 417 far 0 83 0 - 6.1-16.1 QB ALA 63 - H ALA 417 far 0 71 0 - 6.5-14.3 HB2 LEU 96 - H ALA 117 far 0 83 0 - 9.0-11.3 QG ARG 108 - H ALA 117 far 0 100 0 - 9.8-12.6 QB ALA 63 - H ALA 117 far 0 71 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.95 A increased from 4.40 A): 2 out of 12 assignments used, quality = 0.91: QD2 LEU 118 + H ALA 117 OK 84 97 88 100 2.3-5.4 3916/574=88, 5.8/1695=54, 887/6.4=43, 6.2/1298=38...(12) QD1 LEU 118 + H ALA 117 OK 45 63 73 99 3.3-5.9 4.8/574=71, 5.8/1695=54, 6.2/1298=38, 6.8=38...(11) QD1 LEU 118 - H ALA 417 far 5 63 8 - 4.7-12.7 QD2 LEU 118 - H ALA 417 lone 3 97 50 6 2.5-10.5 1681/1295=6 HB3 LEU 96 - H ALA 417 far 0 90 0 - 6.4-15.8 QD1 ILE 100 - H ALA 417 far 0 73 0 - 6.5-13.5 QG2 ILE 100 - H ALA 417 far 0 100 0 - 6.6-14.9 QG1 VAL 88 - H ALA 117 far 0 100 0 - 6.9-12.9 QD1 ILE 100 - H ALA 117 far 0 73 0 - 6.9-9.0 QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.4-9.7 QG1 VAL 88 - H ALA 417 far 0 100 0 - 7.6-12.6 HB3 LEU 96 - H ALA 117 far 0 90 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.54: QG1 VAL 119 + H ALA 117 OK 54 65 90 91 2.6-5.0 8239/574=49, 3883/3.6=42, 7.4/1296=24, 6.2/1297=19...(10) QG1 VAL 119 - H ALA 417 far 2 65 3 - 3.0-10.1 QG2 VAL 88 - H ALA 117 far 0 98 0 - 7.4-13.3 QG2 VAL 88 - H ALA 417 far 0 98 0 - 8.3-12.5 Violated in 2 structures by 0.04 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.45: QD1 LEU 62 + H ALA 417 OK 45 100 48 96 3.2-9.0 1619/3.6=68, 3885/3.6=67, 978/631=46, 2303=23 QD1 LEU 62 - H ALA 117 far 15 100 15 - 4.4-10.1 Violated in 8 structures by 1.31 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 1 out of 21 assignments used, quality = 0.88: QB ARG 123 + H ARG 123 OK 88 96 95 97 2.1-2.8 3.4=63, 2.5/3565=33, 2.5/3563=31, 4.0/609=26...(14) HG LEU 122 - H ARG 123 poor 20 65 30 - 2.1-5.0 HG LEU 118 - H LEU 118 poor 18 24 75 - 1.5-4.1 HB VAL 104 - H LEU 118 far 0 46 0 - 3.3-5.2 HB3 GLU 125 - H ARG 123 far 0 68 0 - 3.6-7.7 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.0-7.0 HB2 PRO 109 - H LEU 418 far 0 22 0 - 4.8-12.0 HB3 GLN 101 - H ARG 423 far 0 97 0 - 5.2-23.0 HB VAL 104 - H LEU 418 far 0 46 0 - 5.2-13.4 HG LEU 118 - H LEU 418 far 0 24 0 - 5.4-12.1 HB3 PRO 98 - H ARG 423 far 0 65 0 - 5.7-28.1 HB3 PRO 126 - H ARG 123 far 0 83 0 - 5.7-12.3 HB VAL 104 - H ARG 123 far 0 100 0 - 5.8-9.9 HB3 GLN 101 - H LEU 418 far 0 42 0 - 6.2-17.5 HG LEU 122 - H LEU 118 far 0 24 0 - 6.4-9.7 QB ARG 123 - H LEU 118 far 0 41 0 - 7.8-9.8 HB3 GLU 125 - H LEU 118 far 0 26 0 - 8.4-15.5 HB3 GLN 101 - H ARG 123 far 0 97 0 - 8.7-13.5 HG LEU 118 - H ARG 123 far 0 65 0 - 8.8-11.3 HB3 GLN 101 - H LEU 118 far 0 42 0 - 9.2-11.8 HB VAL 104 - H ARG 423 far 0 100 0 - 9.5-19.9 Violated in 2 structures by 0.01 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.99 A increased from 3.19 A): 2 out of 14 assignments used, quality = 0.98: HG2 ARG 123 + H ARG 123 OK 95 100 95 100 1.9-4.1 3565=95, 2.5/1300=86, 1.8/3563=71, 4034/3.0=65...(14) HB2 LEU 122 + H ARG 123 OK 69 73 95 99 2.2-4.3 4.6=66, 1.8/1881=58, 4.0/593=55, 6.2/1300=27...(16) HB ILE 100 - H ARG 123 far 5 98 5 - 3.8-7.4 HG2 ARG 103 - H ARG 123 far 0 98 0 - 4.3-9.1 HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.6-6.6 HG2 ARG 103 - H LEU 118 far 0 43 0 - 6.2-11.4 HB ILE 100 - H LEU 118 far 0 43 0 - 6.6-8.2 HB2 LEU 122 - H LEU 118 far 0 28 0 - 7.0-9.3 HB ILE 100 - H LEU 418 far 0 43 0 - 7.5-15.1 HG2 ARG 123 - H LEU 118 far 0 46 0 - 7.9-10.3 HB3 ARG 124 - H LEU 118 far 0 27 0 - 9.4-13.8 HG3 PRO 112 - H LEU 418 far 0 46 0 - 9.5-15.5 HG2 ARG 103 - H LEU 418 far 0 43 0 - 9.8-20.4 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.87 A increased from 3.65 A): 3 out of 17 assignments used, quality = 0.77: QD1 LEU 122 + H ARG 123 OK 46 99 48 99 2.1-4.8 3995/603=50, 4014/4.6=49, 4013/4.6=46, 5.1=44...(17) QD2 LEU 122 + H ARG 123 OK 37 98 38 99 2.8-5.0 564/3.6=54, 3.1/1884=46, 3991/593=46, 5.1=44...(16) QQG VAL 104 + H LEU 118 OK 34 46 90 82 2.1-4.0 3593/4.0=51, 3595/4.0=30, 3578/3.0=28, 3946/6.3=12...(6) QG2 ILE 100 - H ARG 123 poor 12 76 43 38 2.3-5.1 1675/593=15, 3554/3563=9, 3555/3565=9, 4021/3.0=7 QQG VAL 104 - H LEU 418 far 3 46 8 - 2.3-9.9 QD1 ILE 100 - H ARG 123 far 0 100 0 - 4.3-6.8 QD1 LEU 122 - H LEU 118 far 0 44 0 - 4.6-8.9 QQG VAL 104 - H ARG 123 far 0 100 0 - 5.1-7.1 QD2 LEU 122 - H LEU 118 far 0 43 0 - 5.8-10.0 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.0-8.8 QD1 ILE 100 - H LEU 118 far 0 46 0 - 6.1-8.2 QD1 LEU 122 - H LEU 418 far 0 44 0 - 7.1-15.2 QQG VAL 104 - H ARG 423 far 0 100 0 - 7.2-15.1 QG2 ILE 100 - H LEU 418 far 0 29 0 - 8.1-13.9 QD1 ILE 100 - H LEU 418 far 0 46 0 - 8.2-12.5 QD2 LEU 122 - H LEU 418 far 0 43 0 - 9.2-16.5 QD1 ILE 100 - H ARG 423 far 0 100 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 20 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.2-3.2 4.0=62, 3.0/3912=48, 3.1/3916=48, 3.1/3921=43...(16) QB GLU 114 - H LEU 418 far 2 100 3 - 3.3-9.2 HG2 PRO 109 - H LEU 418 far 2 95 3 - 3.3-14.3 QB GLN 105 - H LEU 418 far 2 73 3 - 3.3-16.1 HG2 PRO 109 - H LEU 118 far 0 95 0 - 4.1-9.1 QB GLU 114 - H LEU 118 far 0 100 0 - 4.4-6.3 HB2 LEU 118 - H LEU 418 far 0 100 0 - 4.6-12.3 QB GLN 105 - H ARG 423 far 0 28 0 - 4.6-22.7 QB GLN 59 - H LEU 418 far 0 98 0 - 5.5-10.3 QB GLN 59 - H LEU 118 far 0 98 0 - 6.4-13.4 QB GLN 59 - H ARG 423 far 0 43 0 - 6.9-13.7 HB2 LEU 118 - H ARG 123 far 0 46 0 - 7.3-9.8 HG3 PRO 97 - H ARG 123 far 0 34 0 - 7.3-10.1 QB GLN 105 - H LEU 118 far 0 73 0 - 7.7-9.2 HG3 PRO 98 - H ARG 423 far 0 36 0 - 7.7-28.1 HB2 PRO 112 - H LEU 418 far 0 81 0 - 8.4-14.7 QB GLN 59 - H ARG 123 far 0 43 0 - 8.9-18.0 HB2 PRO 112 - H LEU 118 far 0 81 0 - 9.4-12.3 QB GLN 105 - H ARG 123 far 0 28 0 - 9.4-12.6 HB2 GLU 60 - H ARG 423 far 0 45 0 - 9.7-18.2 Violated in 0 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 11 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 100 1.8-3.1 1694=97, 1695/574=62, 5.8/1303=16, 5.8/3916=15...(13) QG ARG 108 - H LEU 418 far 0 97 0 - 4.0-17.7 QB ALA 117 - H LEU 418 far 0 100 0 - 4.5-10.7 QB ALA 117 - H ARG 123 far 0 46 0 - 7.5-9.6 QB ALA 117 - H ARG 423 far 0 46 0 - 7.5-16.4 HB2 LEU 96 - H LEU 418 far 0 65 0 - 7.7-15.7 HB2 LEU 96 - H ARG 123 far 0 24 0 - 8.1-12.9 QG ARG 108 - H ARG 423 far 0 42 0 - 8.2-24.5 HB2 LEU 96 - H LEU 118 far 0 65 0 - 8.9-10.8 QG ARG 108 - H LEU 118 far 0 97 0 - 9.1-11.7 HB2 LEU 96 - H ARG 423 far 0 24 0 - 9.4-20.7 Violated in 1 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.57 A increased from 3.36 A): 2 out of 19 assignments used, quality = 0.97: QD2 LEU 118 + H LEU 118 OK 92 100 93 100 1.5-3.8 3916=99, 887/3.0=70, 2.1/3912=64, 2.1/3921=59...(17) QD1 LEU 118 + H LEU 118 OK 60 81 75 100 1.8-4.2 2.1/3916=68, 2.1/3912=64, 3921=61, 3.1/1303=55...(18) QG2 ILE 100 - H ARG 123 poor 14 42 33 - 2.3-5.1 QD2 LEU 118 - H LEU 418 far 2 100 3 - 3.1-9.2 QD1 LEU 93 - H LEU 418 far 2 73 3 - 3.4-9.4 QD1 LEU 93 - H LEU 118 far 0 73 0 - 3.7-9.1 QD1 LEU 118 - H LEU 418 far 0 81 0 - 5.6-11.7 QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.0-8.8 QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.9-9.8 QD1 LEU 118 - H ARG 123 far 0 32 0 - 7.9-9.8 QG2 ILE 100 - H LEU 418 far 0 97 0 - 8.1-13.9 HB3 LEU 96 - H LEU 118 far 0 98 0 - 8.2-10.7 QD1 LEU 93 - H ARG 423 far 0 28 0 - 8.4-15.7 HB3 LEU 96 - H LEU 418 far 0 98 0 - 8.4-15.4 HB3 LEU 96 - H ARG 123 far 0 43 0 - 8.5-12.4 QG1 VAL 88 - H LEU 118 far 0 100 0 - 8.7-13.9 QD1 LEU 93 - H ARG 123 far 0 28 0 - 8.9-14.5 QG1 VAL 88 - H LEU 418 far 0 100 0 - 9.2-14.3 QD2 LEU 118 - H ARG 423 far 0 46 0 - 9.5-15.8 Violated in 0 structures by 0.00 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 4 assignments used, quality = 0.00: HB2 PHE 92 + H VAL 119 far 0 81 0 - 9.2-11.8 HB2 PHE 92 + H VAL 419 far 0 81 0 - 9.2-16.0 HB3 PHE 92 + H VAL 419 far 0 57 0 - 9.5-16.3 HB3 PHE 92 + H VAL 119 far 0 57 0 - 9.7-12.3 Violated in 20 structures by 3.69 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + H VAL 419 far 0 97 0 - 9.5-11.5 Violated in 20 structures by 6.53 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLN 59 + H VAL 419 far 0 100 0 - 4.5-10.1 HG3 GLN 59 + H VAL 119 far 0 100 0 - 4.7-15.0 QG GLN 107 + H VAL 119 far 0 92 0 - 5.2-8.3 HG2 GLU 113 + H VAL 419 far 0 96 0 - 5.5-15.6 HG2 GLU 113 + H VAL 119 far 0 96 0 - 7.4-11.4 QG GLN 107 + H VAL 419 far 0 92 0 - 7.5-15.8 Violated in 20 structures by 0.88 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.59 A increased from 3.19 A): 1 out of 9 assignments used, quality = 0.90: HB VAL 119 + H VAL 119 OK 90 90 100 100 2.3-3.6 3967=90, 2.1/1312=80, 2.1/3979=65, 4.3/599=41...(10) HG2 PRO 58 - H VAL 419 far 0 99 0 - 4.0-7.3 HG3 GLU 113 - H VAL 419 far 0 57 0 - 5.4-14.6 HG3 GLU 114 - H VAL 419 far 0 90 0 - 5.5-12.6 HG3 GLU 114 - H VAL 119 far 0 90 0 - 5.7-9.4 HG2 PRO 58 - H VAL 119 far 0 99 0 - 6.4-12.7 HG3 GLU 113 - H VAL 119 far 0 57 0 - 7.1-12.1 HB VAL 119 - H VAL 419 far 0 90 0 - 7.4-12.1 HG2 PRO 97 - H VAL 119 far 0 57 0 - 8.9-11.4 Violated in 3 structures by 0.00 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.62: HB2 LEU 118 + H VAL 119 OK 62 71 98 90 2.0-3.4 1.8/1311=45, 4.0/531=44, 4.6=41, 6.6/1312=13...(8) HB2 LEU 118 - H VAL 419 far 0 71 0 - 7.1-12.8 HB2 GLU 60 - H VAL 119 far 0 83 0 - 9.6-18.5 Violated in 3 structures by 0.01 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 4.37 A increased from 3.50 A): 1 out of 2 assignments used, quality = 0.72: HB3 LEU 118 + H VAL 119 OK 72 73 98 100 3.0-4.4 1.8/1310=96, 4.6=87, 4.0/531=71, 6.6/1312=28...(8) HB3 LEU 118 - H VAL 419 far 0 73 0 - 7.7-13.8 Violated in 3 structures by 0.01 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.5-2.8 3969=98, 2.1/3967=52, 2.1/3979=47, 3958/3.0=46...(12) QG1 VAL 119 - H VAL 419 far 0 99 0 - 6.3-9.5 Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 0 out of 11 assignments used, quality = 0.00: QD2 LEU 118 + H VAL 119 far 10 97 10 - 1.9-4.4 QD1 LEU 93 + H VAL 419 far 5 97 5 - 3.0-10.2 QD1 LEU 93 + H VAL 119 far 0 97 0 - 3.6-9.4 QD1 LEU 118 + H VAL 119 far 0 99 0 - 3.9-5.2 QG2 ILE 100 + H VAL 119 far 0 71 0 - 4.0-6.8 QD2 LEU 118 + H VAL 419 far 0 97 0 - 5.2-10.0 QD1 LEU 118 + H VAL 419 far 0 99 0 - 6.5-12.4 HB3 LEU 96 + H VAL 119 far 0 100 0 - 6.7-8.4 HB3 LEU 96 + H VAL 419 far 0 100 0 - 7.8-14.1 QG2 ILE 100 + H VAL 419 far 0 71 0 - 8.9-13.1 QG1 VAL 88 + H VAL 119 far 0 87 0 - 9.8-13.9 Violated in 17 structures by 0.35 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 5.50 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.84: QD1 LEU 96 + H VAL 119 OK 84 93 90 100 3.8-5.6 3319/1312=91, 2.1/1315=79, 1754/3979=74, 3947/3.0=74 QD1 LEU 96 - H VAL 419 far 7 93 8 - 4.2-11.1 Violated in 5 structures by 0.03 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.50 A increased from 5.05 A): 1 out of 2 assignments used, quality = 0.62: QD2 LEU 96 + H VAL 119 OK 62 99 63 100 3.8-6.5 3351=98, 3949/1312=92, 1753/3979=84, 2.1/1314=79...(6) QD2 LEU 96 - H VAL 419 far 0 99 0 - 6.4-10.8 Violated in 7 structures by 0.18 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 0 out of 6 assignments used, quality = 0.00: HB VAL 119 + H GLY 121 far 10 100 10 - 4.0-6.0 HG2 PRO 58 + H GLY 421 far 0 99 0 - 5.3-10.7 HG3 GLU 114 + H GLY 421 far 0 100 0 - 7.2-15.4 HG3 GLU 114 + H GLY 121 far 0 100 0 - 7.8-12.0 HB VAL 119 + H GLY 421 far 0 100 0 - 8.1-15.9 HG2 PRO 97 + H GLY 121 far 0 90 0 - 9.8-12.9 Violated in 18 structures by 0.88 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 0 out of 12 assignments used, quality = 0.00: HG LEU 122 + H GLY 121 far 5 100 5 - 4.0-5.8 HB3 GLN 101 + H GLY 421 far 5 90 5 - 2.6-20.9 HB3 GLU 125 + H GLY 121 far 2 100 3 - 4.3-11.2 HB3 ARG 103 + H GLY 121 far 2 87 3 - 3.0-8.1 HG LEU 118 + H GLY 121 far 0 100 0 - 5.5-7.0 HB3 GLU 113 + H GLY 421 far 0 90 0 - 6.7-18.2 HB3 GLU 113 + H GLY 121 far 0 90 0 - 7.9-13.7 HB3 ARG 103 + H GLY 421 far 0 87 0 - 8.4-20.9 HG LEU 118 + H GLY 421 far 0 100 0 - 8.5-15.9 HB3 GLN 101 + H GLY 121 far 0 90 0 - 8.8-13.2 HB2 LEU 93 + H GLY 421 far 0 100 0 - 9.6-18.5 HB2 LEU 93 + H GLY 121 far 0 100 0 - 9.9-16.0 Violated in 12 structures by 0.17 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 5.41 A increased from 4.33 A): 1 out of 5 assignments used, quality = 0.89: HB2 LEU 122 + H GLY 121 OK 89 89 100 100 4.6-5.5 1326/592=98, 1885=79, 1882/621=50, ~4003=48...(10) HG LEU 96 - H GLY 421 far 0 98 0 - 7.1-18.5 HG LEU 96 - H GLY 121 far 0 98 0 - 7.8-11.2 HB3 PRO 109 - H GLY 121 far 0 81 0 - 9.6-12.3 HB3 PRO 109 - H GLY 421 far 0 81 0 - 9.7-17.1 Violated in 1 structures by 0.00 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 5.50 A increased from 4.75 A): 1 out of 5 assignments used, quality = 0.77: QB ALA 117 + H GLY 121 OK 77 100 78 100 4.0-6.4 1490/1495=77, 4.5/619=73, 1487/4.3=72, 7.4/621=36...(8) QG ARG 108 - H GLY 421 far 0 97 0 - 6.3-21.5 QB ALA 117 - H GLY 421 far 0 100 0 - 6.9-13.6 HB2 LEU 96 - H GLY 421 far 0 65 0 - 7.4-18.9 HB2 LEU 96 - H GLY 121 far 0 65 0 - 8.0-12.4 Violated in 7 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 = 0.76: QG1 VAL 119 + H GLY 121 OK 76 83 93 100 3.3-5.0 4.1/597=80, 3.2/621=74, 6.3=52, 6.0/619=45...(10) QG1 VAL 119 - H GLY 421 far 0 83 0 - 7.6-12.7 Violated in 0 structures by 0.00 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 0 out of 13 assignments used, quality = 0.00: QD1 LEU 122 + H GLY 121 poor 18 78 23 - 3.3-5.9 QQG VAL 104 + H GLY 121 far 2 85 3 - 4.2-5.7 QD2 LEU 122 + H GLY 121 far 2 76 3 - 3.0-6.4 QG2 ILE 100 + H GLY 121 far 0 98 0 - 4.3-6.5 QD2 LEU 118 + H GLY 121 far 0 73 0 - 4.7-6.8 QD1 ILE 100 + H GLY 121 far 0 97 0 - 4.7-7.3 QQG VAL 104 + H GLY 421 far 0 85 0 - 4.8-13.0 QD2 LEU 118 + H GLY 421 far 0 73 0 - 6.3-12.6 QD1 ILE 100 + H GLY 421 far 0 97 0 - 8.1-14.5 HB3 LEU 96 + H GLY 121 far 0 60 0 - 8.3-12.0 QD1 LEU 122 + H GLY 421 far 0 78 0 - 8.5-17.4 QG2 ILE 100 + H GLY 421 far 0 98 0 - 8.5-16.3 HB3 LEU 96 + H GLY 421 far 0 60 0 - 8.7-18.0 Violated in 1 structures by 0.01 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 5.50 A increased from 4.85 A): 1 out of 1 assignment used, quality = 0.80: HB3 ASP 120 + H LEU 122 OK 80 95 85 100 4.8-5.6 3.0/614=87, 4.3/592=86, 1494/594=73, 1488/3978=45...(6) Violated in 9 structures by 0.04 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 3.42 A increased from 2.88 A): 1 out of 7 assignments used, quality = 0.96: HG LEU 122 + H LEU 122 OK 96 99 98 100 2.2-3.5 3988=71, 3.0/1326=62, 2.1/3995=50, 3.0/1327=47...(14) HB3 ARG 103 - H LEU 122 far 5 97 5 - 2.7-6.5 HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.4-9.2 HB3 GLN 101 - H LEU 422 far 0 76 0 - 4.6-21.9 HG LEU 118 - H LEU 122 far 0 99 0 - 6.7-9.2 HB3 GLN 101 - H LEU 122 far 0 76 0 - 8.4-12.5 HB3 GLU 113 - H LEU 422 far 0 98 0 - 9.3-20.4 Violated in 3 structures by 0.03 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.86: HB2 LEU 122 + H LEU 122 OK 86 89 100 97 2.1-2.6 3986=44, 1.8/1327=42, 3.0/1324=38, 4014/3995=31...(14) HG LEU 96 - H LEU 122 far 0 98 0 - 8.0-11.4 HG LEU 96 - H LEU 422 far 0 98 0 - 9.6-19.1 Violated in 0 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.81 A increased from 3.20 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.4-3.7 1.8/1326=94, 4.0=85, 3.0/1324=65, 4013/3995=51...(15) HG12 ILE 100 - H LEU 122 far 0 100 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 119 + H LEU 122 far 0 100 0 - 5.1-6.2 QG1 VAL 119 + H LEU 422 far 0 100 0 - 10.0-13.3 Violated in 20 structures by 0.94 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.88 A increased from 3.10 A): 2 out of 7 assignments used, quality = 0.92: QD1 LEU 122 + H LEU 122 OK 89 99 90 100 1.6-4.1 3995=87, 4014/1326=81, 2.1/1324=80, 2.1/3991=58...(17) QD2 LEU 122 + H LEU 122 OK 32 98 33 100 1.9-4.2 2.1/1324=80, 3.1/1326=73, 3991=68, 2.1/3995=65...(16) QG2 ILE 100 - H LEU 122 poor 6 76 28 29 2.8-5.2 1675=17, 1302/593=5, 4021/6.4=4, 3554/7.4=3 QQG VAL 104 - H LEU 122 far 0 100 0 - 4.4-6.0 QD1 ILE 100 - H LEU 122 far 0 100 0 - 5.1-6.8 QQG VAL 104 - H LEU 422 far 0 100 0 - 6.8-13.9 QD1 ILE 100 - H LEU 422 far 0 100 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + H ARG 424 far 0 87 0 - 8.9-27.0 HA PRO 97 + H ARG 124 far 0 87 0 - 9.5-16.3 Violated in 20 structures by 9.66 A. Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + H GLU 425 far 0 71 0 - 8.9-28.2 HA PRO 97 + H GLU 125 far 0 71 0 - 9.9-18.3 Violated in 20 structures by 11.38 A. Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 1 out of 6 assignments used, quality = 0.94: QG GLU 125 + H GLU 125 OK 94 96 100 98 2.6-4.2 4.4=87, 2.5/1334=83, 6.9/589=21 QG GLU 99 - H GLU 125 far 4 78 5 - 4.0-12.3 HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.8-7.6 QG GLU 99 - H GLU 425 far 0 78 0 - 7.6-24.4 QB GLN 107 - H GLU 425 far 0 89 0 - 9.7-24.5 QB GLN 107 - H GLU 125 far 0 89 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 1 out of 10 assignments used, quality = 0.95: HB2 GLU 125 + H GLU 125 OK 95 100 95 100 2.7-4.1 3.9=100 QB GLU 99 - H GLU 125 far 4 87 5 - 2.9-13.5 QG PRO 126 - H GLU 125 far 0 100 0 - 4.3-6.2 HB2 GLN 101 - H GLU 425 far 0 99 0 - 6.2-28.0 QB GLU 99 - H GLU 425 far 0 87 0 - 6.7-26.1 HG3 GLN 101 - H GLU 425 far 0 97 0 - 7.7-26.8 HB3 PRO 97 - H GLU 125 far 0 60 0 - 8.7-17.3 HB2 GLN 101 - H GLU 125 far 0 99 0 - 9.6-17.2 HG3 GLN 101 - H GLU 125 far 0 97 0 - 9.7-18.9 HB3 PRO 97 - H GLU 425 far 0 60 0 - 10.0-27.9 Violated in 1 structures by 0.01 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.84: HB3 GLU 125 + H GLU 125 OK 84 99 100 85 2.1-3.2 3.9=64, 2.5/1332=43, 1337/589=27 HG LEU 122 - H GLU 125 far 0 99 0 - 5.1-10.2 HB3 ARG 103 - H GLU 125 far 0 97 0 - 6.6-13.3 HB3 GLN 101 - H GLU 425 far 0 76 0 - 6.6-28.4 HB3 ARG 103 - H GLU 425 far 0 97 0 - 9.0-27.5 Violated in 0 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 1.9-4.5 4.3=100 Violated in 1 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.45 A increased from 4.19 A): 1 out of 6 assignments used, quality = 0.67: HB3 ARG 124 + H GLU 125 OK 67 71 95 100 2.0-4.4 4.3=100 HB2 LEU 122 - H GLU 125 far 0 73 0 - 4.9-8.8 HG2 ARG 123 - H GLU 125 far 0 100 0 - 5.1-7.7 HG2 ARG 103 - H GLU 125 far 0 98 0 - 5.9-14.4 HB ILE 100 - H GLU 125 far 0 98 0 - 6.5-11.9 HG2 ARG 103 - H GLU 425 far 0 98 0 - 8.0-29.8 Violated in 3 structures by 0.01 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 4.73 A increased from 3.78 A): 1 out of 6 assignments used, quality = 0.92: HB3 GLU 125 + H ARG 124 OK 92 99 100 93 3.2-4.6 1334/589=74, 6.6=36, 6.3/1339=35, 6.6/1338=34 HG LEU 122 - H ARG 124 far 17 99 18 - 4.5-7.1 HB3 ARG 103 - H ARG 124 far 5 97 5 - 4.2-9.9 HB3 GLN 101 - H ARG 424 far 2 76 3 - 4.7-25.7 HB3 ARG 103 - H ARG 424 far 0 97 0 - 8.9-25.3 HB3 GLN 101 - H ARG 124 far 0 76 0 - 9.1-16.1 Violated in 0 structures by 0.00 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.77 A increased from 3.55 A): 1 out of 6 assignments used, quality = 0.94: HB3 ARG 124 + H ARG 124 OK 94 96 100 99 2.3-3.8 4.0=82, 2.5/1339=55, 4.3/589=39, ~573=30...(10) HG2 ARG 123 - H ARG 124 far 10 97 10 - 3.7-5.6 HG2 ARG 103 - H ARG 124 far 2 78 3 - 3.8-11.9 HB ILE 100 - H ARG 124 far 0 100 0 - 5.4-9.6 HG2 ARG 103 - H ARG 424 far 0 78 0 - 7.7-27.7 HB ILE 100 - H ARG 424 far 0 100 0 - 9.6-21.8 Violated in 1 structures by 0.00 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 4.20 A increased from 3.95 A): 1 out of 1 assignment used, quality = 0.81: QG ARG 124 + H ARG 124 OK 81 81 100 100 2.5-4.2 4.2=97, 2.5/1338=75, 573/3.0=62, 4.3/589=49...(11) Violated in 4 structures by 0.01 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.50 A increased from 5.10 A): 1 out of 9 assignments used, quality = 0.50: QD2 LEU 122 + H ARG 124 OK 50 98 53 97 3.6-6.5 5.1/609=70, 564/6.9=45, 3991/7.1=39, 7.7=37...(9) QD1 LEU 122 - H ARG 124 poor 20 99 20 - 4.4-6.9 QG2 ILE 100 - H ARG 124 poor 11 76 30 49 3.1-7.4 1675/7.1=16, 3554/5.3=14, 4021/3.6=13, 3555/5.3=12 QD1 ILE 100 - H ARG 124 far 0 100 0 - 5.8-9.3 QQG VAL 104 - H ARG 124 far 0 100 0 - 6.4-9.2 QQG VAL 104 - H ARG 424 far 0 100 0 - 6.9-17.0 QG2 ILE 100 - H ARG 424 far 0 76 0 - 9.0-18.9 QD1 ILE 100 - H ARG 424 far 0 100 0 - 9.6-17.5 QD1 LEU 122 - H ARG 424 far 0 99 0 - 9.6-21.7 Violated in 11 structures by 0.29 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 5.50 A increased from 4.94 A): 2 out of 2 assignments used, quality = 0.84: QD2 LEU 73 + H TRP 72 OK 78 95 83 100 3.5-6.0 4.7/315=76, 2.1/283=46, 4.1/1853=46, 7.2=45...(13) QD2 LEU 73 + H TRP 372 OK 30 95 33 98 1.0-9.1 106/315=81, 1791/7.5=32, 2.1/283=25, 1930/7.2=18...(16) Violated in 1 structures by 0.01 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 5.06 A increased from 4.77 A): 1 out of 4 assignments used, quality = 0.77: QD2 LEU 93 + HE21 GLN 105 OK 77 90 90 94 1.7-5.2 1231/1.7=74, 2.1/3297=61, ~1230=28, 3269/2.3=23 QD2 LEU 93 - HE21 GLN 405 lone 3 90 33 9 3.9-9.6 2.1/3297=6, ~1230=2 QD1 LEU 89 - HE21 GLN 405 far 0 100 0 - 5.5-14.2 QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 6.5-12.0 Violated in 1 structures by 0.01 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 2 out of 14 assignments used, quality = 0.80: HB3 GLU 53 + H GLU 54 OK 69 70 100 98 2.4-4.1 4.6=80, 3.0/721=75, 1.8/2097=26, 7.3/2192=21...(7) HB2 LEU 45 + H ARG 44 OK 36 83 45 96 4.1-4.8 685/124=63, 665/127=36, 6.9/710=24, 1583/6.8=22...(12) HB3 GLU 41 - H ARG 344 far 2 83 3 - 4.4-17.1 HB3 GLU 41 - H ARG 44 far 2 83 3 - 4.4-5.6 HB2 LEU 86 - H ARG 344 far 0 97 0 - 5.7-21.3 QB ARG 48 - H ARG 44 far 0 99 0 - 6.1-8.7 QB LEU 84 - H ARG 344 far 0 83 0 - 8.1-14.2 QE MET 83 - H ARG 344 far 0 100 0 - 8.4-15.9 QB ARG 48 - H ARG 344 far 0 99 0 - 8.5-13.6 HG3 ARG 123 - H GLU 354 far 0 55 0 - 8.6-11.9 HB2 LEU 86 - H ARG 44 far 0 97 0 - 8.7-17.8 QE MET 83 - H ARG 44 far 0 100 0 - 9.2-14.6 HB2 LEU 45 - H ARG 344 far 0 83 0 - 9.6-15.7 QB LEU 84 - H ARG 44 far 0 83 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 3.94 A): 1 out of 12 assignments used, quality = 0.82: QG GLU 54 + H GLU 54 OK 82 82 100 100 1.9-3.3 2192=100, 101/3.0=73, 6.2/721=25, 2190/59=16...(7) HG3 GLU 67 - H ARG 344 far 0 97 0 - 4.5-13.8 HG2 PRO 97 - H GLU 354 far 0 63 0 - 4.7-7.6 HG3 GLU 67 - H ARG 44 far 0 97 0 - 5.8-9.8 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.9-8.2 HG2 PRO 40 - H ARG 344 far 0 100 0 - 8.6-18.6 HB2 PRO 38 - H ARG 44 far 0 100 0 - 9.0-11.6 HB2 LEU 89 - H ARG 344 far 0 100 0 - 9.0-19.7 HG3 GLU 85 - H ARG 344 far 0 99 0 - 9.6-20.8 HB2 GLN 64 - H ARG 344 far 0 87 0 - 9.8-17.5 HG2 PRO 58 - H GLU 54 far 0 81 0 - 9.8-11.6 HG3 GLU 76 - H ARG 44 far 0 85 0 - 9.9-19.5 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 1 out of 7 assignments used, quality = 0.61: QE PHE 47 + HE ARG 48 OK 61 71 90 96 2.4-5.1 1982/2.5=56, 1988/2.9=51, ~1981=42, ~1987=38...(6) QE PHE 47 - HE ARG 348 far 0 71 0 - 5.7-9.3 H GLU 67 - HE ARG 348 far 0 99 0 - 6.9-16.9 HZ2 TRP 72 - HE ARG 348 far 0 60 0 - 7.7-16.3 HZ2 TRP 72 - HE ARG 48 far 0 60 0 - 8.0-13.7 HH2 TRP 72 - HE ARG 348 far 0 100 0 - 8.8-18.4 H GLU 67 - HE ARG 48 far 0 99 0 - 9.2-13.5 Violated in 4 structures by 0.04 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 0 out of 4 assignments used, quality = 0.00: HZ PHE 47 + HE ARG 48 far 4 83 5 - 4.6-7.0 HZ PHE 47 + HE ARG 348 far 0 83 0 - 5.8-9.8 H LEU 86 + HE ARG 348 far 0 97 0 - 8.6-20.9 HD1 TRP 72 + HE ARG 48 far 0 76 0 - 8.7-15.2 Violated in 19 structures by 0.90 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 48 - HE ARG 348 far 2 100 3 - 1.8-11.3 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 10 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.2 2.9=100 HG LEU 45 - HE ARG 48 far 7 95 8 - 3.0-12.1 QG ARG 48 - HE ARG 348 far 2 97 3 - 3.3-11.7 QB ALA 95 - HE ARG 348 far 2 90 3 - 4.1-10.8 QB ALA 95 - HE ARG 48 far 0 90 0 - 5.5-11.8 QG ARG 46 - HE ARG 348 far 0 85 0 - 5.7-18.3 HG LEU 45 - HE ARG 348 far 0 95 0 - 6.0-19.1 QG ARG 46 - HE ARG 48 far 0 85 0 - 7.2-10.6 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.3-12.0 QB ALA 43 - HE ARG 348 far 0 85 0 - 7.7-16.3 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 10 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 1.6-4.0 4.2=100 HB2 LEU 45 - HE ARG 48 far 4 78 5 - 4.7-11.9 QB ARG 48 - HE ARG 348 far 2 100 3 - 1.4-11.7 HB3 GLU 41 - HE ARG 48 far 2 87 3 - 4.4-15.1 HB2 LEU 86 - HE ARG 348 far 0 95 0 - 6.3-21.6 HB2 LEU 45 - HE ARG 348 far 0 78 0 - 7.0-19.0 HG LEU 86 - HE ARG 348 far 0 63 0 - 7.4-21.8 HG LEU 86 - HE ARG 48 far 0 63 0 - 7.9-20.2 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 8.3-20.0 HB3 GLU 53 - HE ARG 348 far 0 95 0 - 8.7-24.9 Violated in 0 structures by 0.00 A. Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.96: HA ARG 48 + HE ARG 48 OK 96 100 98 99 2.4-5.1 5.8=76, ~747=52, ~744=50, ~1989=49...(6) HA ARG 48 - HE ARG 348 far 5 100 5 - 4.3-12.4 Violated in 0 structures by 0.00 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.50 A increased from 3.11 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HA PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 5.5-10.3 Violated in 0 structures by 0.00 A. Peak 4 from c13no.peaks (3.93, 4.52, 63.85 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HA PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 5 from c13no.peaks (4.52, 2.27, 32.81 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 6 from c13no.peaks (2.27, 2.27, 32.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 38 + HB2 PRO 38 OK 100 100 - 100 Peak 7 from c13no.peaks (2.04, 2.27, 32.81 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + HA PRO 40 OK 100 100 - 100 Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A): 2 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 29 65 83 53 2.3-6.4 2633/1631=40, ~230=12, ~227=6, 695/740=5 QB PRO 40 - HA PRO 340 far 0 100 0 - 6.7-16.8 HB3 TRP 72 - HA PRO 340 far 0 65 0 - 7.2-16.0 HA ARG 44 - HA PRO 40 far 0 100 0 - 7.7-9.5 HA ARG 44 - HA PRO 340 far 0 100 0 - 9.4-16.3 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 7 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 GLU 76 - HA PRO 40 far 0 89 0 - 6.5-17.7 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.5-9.0 HG2 PRO 40 - HA PRO 340 far 0 100 0 - 7.6-20.9 HG3 GLU 67 - HA PRO 340 far 0 95 0 - 8.4-18.3 HG3 GLU 85 - HA PRO 340 far 0 99 0 - 8.5-23.6 HG3 GLU 76 - HA PRO 340 far 0 89 0 - 8.9-15.5 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 2 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 - 9.5-22.0 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 3.6-3.6 3.6=100 HD3 PRO 40 - HA PRO 340 far 0 100 0 - 7.9-21.5 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 0 100 0 - 6.7-16.8 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 10 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 4.7-15.3 HG3 GLU 85 - QB PRO 340 far 0 99 0 - 5.6-19.8 HG3 GLU 76 - QB PRO 340 far 0 89 0 - 6.4-13.0 HG3 GLU 85 - QB PRO 40 far 0 99 0 - 7.6-17.8 HG3 GLU 67 - QB PRO 340 far 0 95 0 - 7.6-16.2 HG2 PRO 40 - QB PRO 340 far 0 100 0 - 8.0-17.2 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.6-9.6 HB2 LEU 89 - QB PRO 340 far 0 100 0 - 9.1-20.8 HG3 GLU 67 - QB PRO 40 far 0 95 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 HA GLU 81 - QB PRO 340 far 0 96 0 - 7.6-17.8 HD2 PRO 40 - QB PRO 340 far 0 100 0 - 8.8-18.1 HA GLU 81 - QB PRO 40 far 0 96 0 - 9.8-18.4 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-2.9 2.9=100 HD3 PRO 40 - QB PRO 340 far 0 100 0 - 7.5-17.6 HA VAL 88 - QB PRO 340 far 0 85 0 - 8.6-16.9 Violated in 0 structures by 0.00 A. Peak 19 from c13no.peaks (4.47, 4.47, 58.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HA GLU 41 OK 100 100 - 100 Peak 20 from c13no.peaks (2.05, 4.47, 58.24 ppm; 3.98 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.4-2.8 3.0=100 HG LEU 68 - HA GLU 341 far 0 96 0 - 5.4-15.4 HG LEU 68 - HA GLU 41 far 0 96 0 - 5.4-8.6 QG PRO 38 - HA GLU 41 far 0 99 0 - 7.4-8.6 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 7.5-9.3 HB2 GLU 41 - HA GLU 341 far 0 100 0 - 8.3-17.4 QG PRO 38 - HA GLU 341 far 0 99 0 - 9.5-21.4 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 13 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.2-2.4 3.0=100 HG LEU 86 - HA GLU 341 far 17 97 18 - 2.3-21.0 HG LEU 86 - HA GLU 41 far 2 97 3 - 3.9-18.3 HG LEU 87 - HA GLU 341 far 0 95 0 - 4.8-15.0 QE MET 83 - HA GLU 341 far 0 78 0 - 6.2-16.0 HB3 GLU 41 - HA GLU 341 far 0 100 0 - 7.1-16.7 QB ARG 48 - HA GLU 41 far 0 95 0 - 7.3-11.0 HG LEU 87 - HA GLU 41 far 0 95 0 - 7.6-13.6 HG LEU 84 - HA GLU 341 far 0 76 0 - 8.0-17.1 QE MET 83 - HA GLU 41 far 0 78 0 - 8.3-13.6 HB3 ARG 74 - HA GLU 341 far 0 100 0 - 8.4-18.1 HG2 ARG 78 - HA GLU 341 far 0 65 0 - 8.8-23.6 HB3 ARG 74 - HA GLU 41 far 0 100 0 - 9.8-14.1 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 5 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 3.6-3.8 4.0=100 HB2 LEU 87 - HA GLU 341 far 2 97 3 - 3.1-14.6 HB VAL 88 - HA GLU 341 far 0 99 0 - 8.2-18.3 HB2 LEU 87 - HA GLU 41 far 0 97 0 - 8.7-14.3 HG2 GLU 41 - HA GLU 341 far 0 100 0 - 9.0-18.2 Violated in 0 structures by 0.00 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.4-2.8 3.0=100 HA LEU 87 - HB2 GLU 341 far 0 60 0 - 4.1-18.5 HA LEU 87 - HB2 GLU 41 far 0 60 0 - 7.6-15.6 HB2 SER 79 - HB2 GLU 341 far 0 81 0 - 7.6-23.3 HA GLU 41 - HB2 GLU 341 far 0 100 0 - 8.3-17.4 HA SER 79 - HB2 GLU 341 far 0 81 0 - 8.9-24.4 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 14 assignments used, quality = 1.00: * HB3 GLU 41 + HB2 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 86 - HB2 GLU 341 far 2 97 3 - 2.8-22.8 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 3.4-20.5 HG LEU 87 - HB2 GLU 341 far 0 95 0 - 5.3-16.9 QE MET 83 - HB2 GLU 341 far 0 78 0 - 5.5-17.3 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 6.6-12.4 HG LEU 84 - HB2 GLU 341 far 0 76 0 - 7.8-19.0 HB3 ARG 74 - HB2 GLU 341 far 0 100 0 - 8.1-20.2 HG2 ARG 78 - HB2 GLU 341 far 0 65 0 - 8.1-25.1 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 8.7-15.3 QE MET 83 - HB2 GLU 41 far 0 78 0 - 8.9-15.9 HB3 GLU 41 - HB2 GLU 341 far 0 100 0 - 9.5-18.0 HG2 ARG 78 - HB2 GLU 41 far 0 65 0 - 9.8-23.8 HB3 ARG 74 - HB2 GLU 41 far 0 100 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.76 A increased from 2.59 A): 1 out of 5 assignments used, quality = 0.80: * HG2 GLU 41 + HB2 GLU 41 OK 80 100 95 84 2.4-2.7 3.0=77, 734/736=31 HB2 LEU 87 - HB2 GLU 341 far 0 97 0 - 5.4-16.5 HG2 GLU 41 - HB2 GLU 341 far 0 100 0 - 9.4-20.1 HB VAL 88 - HB2 GLU 341 far 0 99 0 - 9.6-20.6 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 9.7-16.5 Violated in 2 structures by 0.02 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 13 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 SER 79 - HB3 ARG 74 far 2 70 3 - 3.8-13.9 HA LEU 87 - HB3 GLU 341 far 2 60 3 - 2.7-17.5 HA SER 79 - HB3 ARG 74 far 0 70 0 - 4.9-13.3 HB2 SER 79 - HB3 ARG 374 far 0 70 0 - 6.8-15.7 HA LEU 87 - HB3 GLU 41 far 0 60 0 - 6.9-14.6 HA GLU 41 - HB3 GLU 341 far 0 100 0 - 7.1-16.7 HA SER 79 - HB3 ARG 374 far 0 70 0 - 7.1-16.3 HA GLU 41 - HB3 ARG 374 far 0 93 0 - 8.4-18.1 HB2 SER 79 - HB3 GLU 341 far 0 81 0 - 8.5-23.1 HA LEU 87 - HB3 ARG 74 far 0 51 0 - 9.3-13.9 HA GLU 41 - HB3 ARG 74 far 0 93 0 - 9.8-14.1 HA SER 79 - HB3 GLU 341 far 0 81 0 - 10.0-24.3 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 9 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 68 - HB3 GLU 341 far 0 96 0 - 4.7-16.9 HG LEU 68 - HB3 GLU 41 far 0 96 0 - 5.5-10.6 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 7.3-9.5 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 7.4-9.4 HB2 GLU 41 - HB3 ARG 374 far 0 93 0 - 8.1-20.2 QG PRO 38 - HB3 GLU 341 far 0 99 0 - 8.2-23.1 HB2 GLU 41 - HB3 GLU 341 far 0 100 0 - 9.5-18.0 HB2 GLU 41 - HB3 ARG 74 far 0 93 0 - 9.9-15.8 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 2.5-3.0 3.0=100 HB2 LEU 87 - HB3 GLU 341 far 0 97 0 - 4.4-15.6 HB2 LEU 87 - HB3 ARG 74 far 0 87 0 - 6.9-13.0 HB VAL 88 - HB3 GLU 341 far 0 99 0 - 8.4-19.5 HG2 GLU 41 - HB3 GLU 341 far 0 100 0 - 8.8-19.3 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 9.2-15.3 HB2 LEU 87 - HB3 ARG 374 far 0 87 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 31 from c13no.peaks (4.06, 4.06, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 42 + HA ALA 42 OK 100 100 - 100 HA ALA 43 + HA ALA 43 OK 89 89 - 100 Peak 32 from c13no.peaks (1.44, 4.06, 55.20 ppm; 2.76 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 42 - HA ALA 43 far 0 96 0 - 3.8-4.0 QB ALA 42 - HA ALA 343 far 0 96 0 - 6.5-16.8 QB ALA 42 - HA ALA 342 far 0 100 0 - 7.7-17.0 Violated in 0 structures by 0.00 A. Peak 33 from c13no.peaks (4.06, 1.44, 18.36 ppm; 2.57 A): 1 out of 12 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA2 GLY 39 - QB ALA 42 far 0 100 0 - 2.8-4.6 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.8-4.0 HA ALA 43 - QB ALA 342 far 0 96 0 - 6.5-16.8 HA LEU 68 - QB ALA 42 far 0 99 0 - 6.5-10.0 HA ALA 42 - QB ALA 342 far 0 100 0 - 7.7-17.0 HA LEU 96 - QB ALA 102 far 0 64 0 - 7.9-10.1 HA LEU 68 - QB ALA 342 far 0 99 0 - 8.6-16.4 HA GLU 114 - QB ALA 402 far 0 35 0 - 8.7-17.8 HA GLU 90 - QB ALA 402 far 0 45 0 - 8.8-21.7 HA GLU 90 - QB ALA 342 far 0 78 0 - 9.0-20.3 HA2 GLY 39 - QB ALA 342 far 0 100 0 - 9.3-19.9 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): 1 out of 17 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 far 16 94 18 - 2.1-4.8 HG LEU 45 - HA ALA 43 far 0 99 0 - 4.8-7.8 QB ALA 43 - HA ALA 42 far 0 96 0 - 4.8-5.0 QG ARG 48 - HA ALA 42 far 0 92 0 - 5.9-12.1 QB ALA 43 - HA ALA 342 far 0 96 0 - 6.5-15.4 QB ALA 43 - HA ALA 343 far 0 100 0 - 6.6-12.6 QG ARG 66 - HA ALA 343 far 0 87 0 - 7.0-16.6 QG ARG 48 - HA ALA 343 far 0 98 0 - 7.4-16.5 QG ARG 48 - HA ALA 43 far 0 98 0 - 7.8-10.8 QG ARG 48 - HA ALA 342 far 0 92 0 - 8.0-16.8 HG LEU 45 - HA ALA 343 far 0 99 0 - 8.7-20.1 QG ARG 74 - HA ALA 43 far 0 76 0 - 9.2-15.9 QG ARG 74 - HA ALA 343 far 0 76 0 - 9.4-18.1 QG ARG 66 - HA ALA 342 far 0 79 0 - 9.7-18.6 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 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 poor 9 83 25 42 1.7-5.3 3.9/1633=23, 3.7/1528=18, ~800=4, ~197=4 HA LEU 68 - QB ALA 343 far 0 83 0 - 4.3-11.5 HA ALA 42 - QB ALA 43 far 0 96 0 - 4.8-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 5.8-7.4 HA ALA 42 - QB ALA 343 far 0 96 0 - 6.5-15.4 HA ALA 43 - QB ALA 343 far 0 100 0 - 6.6-12.6 HA2 GLY 39 - QB ALA 343 far 0 92 0 - 7.5-18.1 HA GLU 90 - QB ALA 343 far 0 97 0 - 7.8-17.2 HA GLU 90 - QB ALA 43 far 0 97 0 - 8.3-16.5 HA GLU 85 - QB ALA 343 far 0 68 0 - 9.2-15.9 Violated in 0 structures by 0.00 A. Peak 38 from c13no.peaks (1.61, 1.61, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 39 from c13no.peaks (2.73, 2.73, 60.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 40 from c13no.peaks (1.76, 1.76, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 41 from c13no.peaks (1.39, 1.76, 42.19 ppm; 2.87 A): 2 out of 8 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 75 100 78 97 2.2-3.0 3.0=90, 884/883=29, 145/3.0=16, 2291/2198=13...(10) HG LEU 62 - HB2 LEU 362 far 2 100 3 - 2.2-5.9 QB ALA 115 - HB2 LEU 62 far 0 91 0 - 4.8-11.3 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 5.7-9.3 HB3 LEU 93 - HB2 LEU 362 far 0 80 0 - 6.0-12.9 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 7.5-14.6 HB3 LEU 45 - HB2 LEU 345 far 0 100 0 - 9.0-17.8 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 1 out of 13 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-2.6 3.0=100 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 4.1-9.3 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 4.3-8.7 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 4.8-5.5 QG ARG 48 - HB2 LEU 345 far 0 100 0 - 5.3-15.0 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 5.3-10.8 QG ARG 66 - HB2 LEU 362 far 0 73 0 - 5.7-8.9 QB ALA 95 - HB2 LEU 362 far 0 100 0 - 6.4-10.0 QB ALA 43 - HB2 LEU 345 far 0 99 0 - 7.8-14.5 QG ARG 66 - HB2 LEU 345 far 0 73 0 - 8.8-17.8 QB ALA 95 - HB2 LEU 345 far 0 100 0 - 9.3-15.2 HG LEU 45 - HB2 LEU 345 far 0 100 0 - 9.3-19.1 QG ARG 48 - HB2 LEU 362 far 0 100 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB3 LEU 45 far 0 65 0 - 4.2-7.7 QB ARG 48 - HB3 LEU 345 far 0 65 0 - 5.3-14.6 HB2 LEU 86 - HB3 LEU 345 far 0 98 0 - 6.3-25.4 HB2 LEU 45 - HB3 LEU 345 far 0 100 0 - 9.0-17.8 Violated in 0 structures by 0.00 A. Peak 46 from c13no.peaks (1.39, 1.39, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 45 + HB3 LEU 45 OK 100 100 - 100 Peak 47 from c13no.peaks (1.61, 1.39, 42.19 ppm; 3.40 A): 1 out of 8 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 345 far 0 100 0 - 4.0-14.9 QG ARG 48 - HB3 LEU 45 far 0 100 0 - 4.2-8.5 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.1-6.7 HG LEU 45 - HB3 LEU 345 far 0 100 0 - 7.8-19.2 QB ALA 43 - HB3 LEU 345 far 0 99 0 - 9.1-15.1 QG ARG 66 - HB3 LEU 345 far 0 73 0 - 9.1-18.4 QB ALA 95 - HB3 LEU 345 far 0 100 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 50 from c13no.peaks (3.98, 3.98, 60.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 46 + HA ARG 46 OK 100 100 - 100 HA GLN 59 + HA GLN 59 OK 34 34 - 100 Peak 51 from c13no.peaks (1.92, 3.98, 60.00 ppm; 3.18 A): 1 out of 15 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-2.4 2.5=100 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 4.1-11.4 HB2 LEU 93 - HA GLN 359 far 0 56 0 - 4.6-10.4 HB2 LEU 93 - HA GLN 59 far 0 56 0 - 4.6-13.6 QB ARG 46 - HA ARG 346 far 0 100 0 - 4.7-15.0 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 5.3-10.1 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 5.9-11.6 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 6.4-10.1 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.2-9.9 HB2 LEU 65 - HA GLN 359 far 0 39 0 - 7.5-12.1 HB3 GLN 101 - HA GLN 59 far 0 33 0 - 7.6-17.7 HG LEU 118 - HA GLN 59 far 0 53 0 - 8.2-16.7 HG LEU 118 - HA GLN 359 far 0 53 0 - 8.4-13.2 HB2 LEU 65 - HA ARG 346 far 0 78 0 - 9.2-17.5 HB3 GLU 125 - HA GLN 359 far 0 53 0 - 9.7-22.6 Violated in 0 structures by 0.00 A. Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.1-3.4 3.3=100 QG ARG 48 - HA ARG 346 far 2 60 3 - 1.4-14.2 QG ARG 48 - HA ARG 46 far 0 60 0 - 3.7-7.6 QG ARG 46 - HA ARG 346 far 0 100 0 - 6.1-15.5 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 10 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 3.0-4.2 1170=100, 661/2.9=69, ~664=47, ~666=46...(7) HB2 PHE 47 - HA ARG 46 far 0 85 0 - 5.3-6.5 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 6.0-16.0 HB2 PHE 47 - HA ARG 346 far 0 85 0 - 6.8-13.3 QD ARG 46 - HA ARG 346 far 0 100 0 - 7.1-15.5 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 7.1-10.3 HD3 PRO 97 - HA GLN 359 far 0 44 0 - 7.5-11.2 HB2 PHE 50 - HA GLN 359 far 0 57 0 - 8.2-14.0 HB2 PHE 50 - HA ARG 346 far 0 100 0 - 8.2-15.2 HB2 PHE 50 - HA GLN 59 far 0 57 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 1 out of 13 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.2-2.4 2.5=100 HA ILE 100 - HB3 ARG 103 poor 15 29 80 65 1.6-4.9 3455/1.8=27, 3548/2.9=25, 3549/2.9=14, 3461/3.3=12...(8) QA GLY 121 - HB3 ARG 103 far 2 61 3 - 1.9-8.0 HA ARG 46 - QB ARG 346 far 0 100 0 - 4.7-15.0 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 4.8-6.6 QA GLY 121 - HB3 ARG 403 far 0 61 0 - 6.3-20.0 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 6.4-18.3 HA GLN 105 - HB3 ARG 403 far 0 59 0 - 6.6-19.0 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.3-8.2 HA GLN 71 - QB ARG 46 far 0 100 0 - 8.4-14.4 QA GLY 127 - HB3 ARG 403 far 0 54 0 - 8.6-29.9 QA GLY 106 - HB3 ARG 403 far 0 30 0 - 8.8-19.5 HA GLN 91 - QB ARG 346 far 0 97 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.0 2.1=100 QG ARG 48 - QB ARG 346 far 2 60 3 - 3.0-14.1 QG ARG 48 - QB ARG 46 far 0 60 0 - 5.0-7.9 QG ARG 46 - QB ARG 346 far 0 100 0 - 5.8-13.9 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 2 out of 11 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.3 2.2=100 QD ARG 103 + HB3 ARG 103 OK 50 57 88 100 2.1-3.5 3.3=100 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.5-6.0 HB2 PHE 47 - QB ARG 346 far 0 85 0 - 5.2-10.9 QD ARG 46 - QB ARG 346 far 0 100 0 - 5.9-13.8 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 6.5-10.0 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.2-10.8 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 7.8-14.0 HD2 ARG 108 - HB3 ARG 403 far 0 49 0 - 8.0-25.5 HD2 ARG 70 - QB ARG 346 far 0 68 0 - 8.4-16.6 HB2 PHE 50 - QB ARG 346 far 0 100 0 - 8.6-13.6 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 QD ARG 46 + HA PHE 47 OK 48 85 58 99 2.8-6.0 ~677=64, 6.7=51, 1170/5.3=51, 661/658=50...(9) HB2 PHE 47 - HA PHE 347 far 15 100 15 - 3.6-8.8 HB2 PHE 50 - HA PHE 47 far 12 93 13 - 5.2-7.2 HB2 PHE 50 - HA PHE 347 far 0 93 0 - 6.4-10.9 QD ARG 46 - HA PHE 347 far 0 85 0 - 7.5-13.5 Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PHE 47 - HA PHE 347 far 8 100 8 - 2.9-10.6 HD3 ARG 66 - HA PHE 347 far 5 100 5 - 2.8-17.9 HD3 ARG 66 - HA PHE 47 far 0 100 0 - 8.5-14.1 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 2 assignments used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 47 - HB2 PHE 347 far 13 100 13 - 3.6-8.8 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 5 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 347 far 10 100 10 - 2.1-15.8 HB3 PHE 47 - HB2 PHE 347 poor 8 100 23 37 3.3-9.1 2.4/1972=14, ~1972=11, 4.4/309=9, 308/4.4=7 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 7.2-14.6 HB3 PHE 92 - HB2 PHE 347 far 0 90 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 47 - HB3 PHE 347 far 8 100 8 - 2.9-10.6 HA3 GLY 57 - HB3 PHE 92 far 0 65 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 1 out of 9 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 46 - HB3 PHE 47 far 11 85 13 - 3.4-6.2 HB2 PHE 47 - HB3 PHE 347 far 8 100 8 - 3.3-9.1 QD ARG 46 - HB3 PHE 347 far 0 85 0 - 5.3-12.5 HB2 PHE 50 - HB3 PHE 347 far 0 93 0 - 6.1-12.2 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 6.7-8.7 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 7.3-11.6 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 8.2-13.1 HB2 PHE 47 - HB3 PHE 392 far 0 67 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 CYS 49 - HA CYS 349 far 3 100 3 - 2.6-12.9 HD2 ARG 66 - HA CYS 349 far 0 99 0 - 8.1-21.5 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 4 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 CYS 49 - HA CYS 349 far 3 100 3 - 3.4-13.3 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.0-5.6 HB3 HIS 51 - HA CYS 349 far 0 98 0 - 6.3-15.2 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.2-3.0 3.0=100 HA CYS 49 - HB2 CYS 349 far 3 100 3 - 2.6-12.9 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 4 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 CYS 349 far 3 100 3 - 3.0-11.4 HB3 HIS 51 - HB2 CYS 349 far 0 98 0 - 4.6-14.3 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 5.6-7.6 Violated in 0 structures by 0.00 A. Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 HA CYS 49 - HB3 CYS 349 far 3 100 3 - 3.4-13.3 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 8 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 2 74 3 - 3.7-6.9 HB2 PHE 50 - HA PHE 350 far 0 100 0 - 4.1-10.3 QD ARG 46 - HA PHE 50 far 0 100 0 - 6.4-12.2 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 6.9-8.1 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 7.1-9.4 HB2 PHE 47 - HA PHE 350 far 0 93 0 - 7.3-12.8 QD ARG 46 - HA PHE 350 far 0 100 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 78 from c13no.peaks (2.61, 4.14, 60.10 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 50 - HA PHE 350 far 0 100 0 - 5.7-9.5 HD3 ARG 44 - HA PHE 350 far 0 99 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 1 out of 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 350 poor 8 81 38 27 2.6-15.0 ~80=11, 82/1.8=7, ~275=5, 6.5/2014=4 HA PHE 50 - HB2 PHE 350 far 3 100 3 - 4.1-10.3 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 4.6-10.4 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 PHE 50 - HB2 PHE 350 far 0 100 0 - 4.4-8.9 HD3 ARG 44 - HB2 PHE 350 far 0 99 0 - 8.4-13.7 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 9.2-12.7 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 4 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 64 - HB3 PHE 350 poor 10 81 50 24 1.5-15.2 ~80=11, 79/1.8=6, ~275=5, 6.4/2018=3 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 5.2-9.0 HA PHE 50 - HB3 PHE 350 far 0 100 0 - 5.7-9.5 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 6 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 50 - HB3 PHE 350 far 0 100 0 - 4.4-8.9 HB2 PHE 47 - HB3 PHE 50 far 0 93 0 - 5.3-7.7 HB2 PHE 47 - HB3 PHE 350 far 0 93 0 - 6.2-11.0 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 6.2-11.5 QD ARG 46 - HB3 PHE 350 far 0 100 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 84 from c13no.peaks (2.61, 2.61, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 50 + HB3 PHE 50 OK 100 100 - 100 Peak 85 from c13no.peaks (4.72, 4.72, 54.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HA HIS 51 OK 100 100 - 100 Peak 86 from c13no.peaks (2.96, 4.72, 54.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 HIS 51 + HA HIS 51 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 HIS 51 - HA HIS 351 far 0 100 0 - 8.7-13.4 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 2 assignments used, quality = 1.00: * HA HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.3-2.4 3.0=100 HA HIS 51 - HB2 HIS 351 far 0 100 0 - 8.7-13.4 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 5 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.4 2.5=100 QB TYR 52 - HA TYR 352 far 0 100 0 - 6.6-11.5 HB2 ASP 120 - HA GLU 414 far 0 50 0 - 6.9-14.3 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 7.0-11.9 QB TYR 52 - HA GLN 364 far 0 71 0 - 9.1-17.6 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 2.2-2.4 2.5=100 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 4.3-6.8 HA TYR 52 - QB TYR 352 far 0 100 0 - 6.6-11.5 HD2 PRO 58 - QB TYR 352 far 0 97 0 - 6.7-13.7 HA ALA 63 - QB TYR 352 far 0 100 0 - 8.4-17.6 HA GLN 64 - QB TYR 352 far 0 85 0 - 9.1-17.6 Violated in 0 structures by 0.00 A. Peak 92 from c13no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 93 from c13no.peaks (4.23, 4.23, 55.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 53 + HA GLU 53 OK 100 100 - 100 HA ALA 117 + HA ALA 117 OK 96 96 - 100 Peak 94 from c13no.peaks (1.97, 4.23, 55.13 ppm; 3.52 A): 1 out of 18 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 101 - HA ALA 417 far 4 72 5 - 3.2-20.2 HB VAL 104 - HA ALA 417 far 0 96 0 - 4.4-16.5 HB2 PRO 109 - HA ALA 417 far 0 85 0 - 5.3-14.8 HB VAL 104 - HA ALA 117 far 0 96 0 - 6.0-7.3 HG LEU 93 - HA ALA 417 far 0 72 0 - 6.2-15.0 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 6.5-9.7 QB ARG 123 - HA ALA 117 far 0 99 0 - 6.5-9.1 HB3 PRO 98 - HA GLU 53 far 0 92 0 - 6.9-26.1 HB3 PRO 98 - HA ALA 417 far 0 89 0 - 7.5-25.7 HB2 ARG 103 - HA ALA 417 far 0 75 0 - 7.6-21.3 HG LEU 93 - HA ALA 117 far 0 72 0 - 7.6-13.8 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 7.6-18.6 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 8.3-11.2 HB3 GLN 101 - HA GLU 353 far 0 76 0 - 9.2-15.8 HB3 PRO 126 - HA GLU 353 far 0 99 0 - 9.3-24.7 QB ARG 123 - HA GLU 353 far 0 100 0 - 9.6-13.0 HB3 GLN 101 - HA GLU 53 far 0 76 0 - 9.9-22.8 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 6 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.9 3.3=100 HB2 LEU 118 - HA ALA 417 far 0 54 0 - 4.1-15.6 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.6-6.4 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 5.7-11.3 HB2 GLU 60 - HA GLU 353 far 0 71 0 - 6.5-18.9 HB2 GLU 60 - HA ALA 417 far 0 67 0 - 9.1-14.8 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 1 out of 7 assignments used, quality = 0.98: * HA GLU 53 + QG GLU 53 OK 98 100 100 98 2.2-2.9 3.3=89, 3.0/2093=48, 718/4.8=26, 5.3/2084=18...(9) HA THR 56 - QG GLU 53 far 0 83 0 - 4.7-6.4 HA GLU 60 - QG GLU 53 far 0 97 0 - 4.8-10.9 HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.0-8.1 HA GLU 60 - QG GLU 353 far 0 97 0 - 5.7-17.5 HA THR 56 - QG GLU 353 far 0 83 0 - 6.5-18.0 HA2 GLY 57 - QG GLU 353 far 0 71 0 - 9.7-14.6 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 2.2-2.5 2.5=100 HB3 PRO 98 - QG GLU 53 far 0 92 0 - 8.4-23.5 HB3 PRO 126 - QG GLU 353 far 0 99 0 - 9.0-24.3 QB ARG 123 - QG GLU 353 far 0 100 0 - 9.1-13.6 HB3 GLN 101 - QG GLU 353 far 0 76 0 - 9.5-15.1 HB3 GLN 101 - QG GLU 53 far 0 76 0 - 9.6-20.2 Violated in 0 structures by 0.00 A. Peak 98 from c13no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 99 from c13no.peaks (3.83, 3.83, 59.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + HA GLU 54 OK 100 100 - 100 Peak 100 from c13no.peaks (2.02, 3.83, 59.07 ppm; 3.08 A): 1 out of 8 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 PRO 98 - HA GLU 54 far 0 60 0 - 3.6-26.7 HB3 PRO 97 - HA GLU 354 far 0 89 0 - 5.6-7.8 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 6.4-21.6 QB GLU 99 - HA GLU 354 far 0 63 0 - 6.8-9.1 QB GLU 99 - HA GLU 54 far 0 63 0 - 7.2-21.4 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 7.9-10.1 HB3 GLU 60 - HA GLU 354 far 0 95 0 - 8.8-18.2 Violated in 0 structures by 0.00 A. Peak 101 from c13no.peaks (2.26, 3.83, 59.07 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.97: * QG GLU 54 + HA GLU 54 OK 97 100 98 100 2.0-2.6 2188=99, 2192/3.0=42, 2190/2183=31, 2191/2184=16...(8) HG2 PRO 97 - HA GLU 354 far 0 83 0 - 4.0-6.1 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 8.1-10.0 HB VAL 119 - HA GLU 354 far 0 99 0 - 8.2-11.1 HG2 PRO 97 - HA GLU 54 far 0 83 0 - 8.6-19.7 Violated in 1 structures by 0.01 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.2-2.5 2.5=100 QA GLY 128 - QB GLU 354 far 2 99 3 - 2.8-19.6 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 4.3-24.0 HD2 PRO 97 - QB GLU 354 far 0 95 0 - 6.5-8.9 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 7.0-9.0 HD2 PRO 126 - QB GLU 354 far 0 98 0 - 7.7-17.4 HD2 PRO 97 - QB GLU 54 far 0 95 0 - 8.3-18.8 HD3 PRO 98 - QB GLU 354 far 0 100 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 54 + QB GLU 54 OK 100 100 - 100 Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A): 1 out of 6 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 5.2-7.5 HG2 PRO 97 - QB GLU 54 far 0 83 0 - 8.4-19.4 QG GLU 54 - QB GLU 354 far 0 100 0 - 9.2-15.9 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 9.5-10.9 HB VAL 119 - QB GLU 354 far 0 99 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 102 - HA ALA 55 far 0 95 0 - 7.7-25.8 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 55 far 0 97 0 - 3.3-5.1 HA THR 56 - QB ALA 55 far 0 68 0 - 3.8-4.0 HB THR 56 - QB ALA 355 far 0 97 0 - 10.0-15.2 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): 0 out of 5 assignments used, quality = 0.00: * HB THR 56 + HA THR 56 far 3 100 3 - 2.4-3.0 HA ALA 55 + HA THR 56 far 0 97 0 - 4.5-4.7 HA ALA 61 + HA THR 56 far 0 68 0 - 7.4-10.5 HB THR 56 + HA THR 356 far 0 100 0 - 9.0-16.6 HA LEU 122 + HA THR 356 far 0 83 0 - 9.8-19.6 Violated in 20 structures by 0.43 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.24 A increased from 3.05 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.1-3.2 3.2=100 QG2 THR 56 - HA THR 356 far 0 100 0 - 6.6-12.4 Violated in 0 structures by 0.00 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 3.07 A increased from 2.59 A): 1 out of 5 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 53 - HB THR 56 far 0 83 0 - 4.1-6.5 HA ALA 55 - HB THR 56 far 0 68 0 - 5.3-6.1 HA GLU 53 - HB THR 356 far 0 83 0 - 8.9-20.1 HA THR 56 - HB THR 356 far 0 100 0 - 9.0-16.6 Violated in 0 structures by 0.00 A. Peak 113 from c13no.peaks (4.29, 4.29, 69.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 56 + HB THR 56 OK 100 100 - 100 Peak 114 from c13no.peaks (1.28, 4.29, 69.72 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 56 - HB THR 356 far 0 100 0 - 7.5-12.6 HG3 GLN 91 - HB THR 56 far 0 100 0 - 9.8-21.4 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 10 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLU 60 - HA PRO 358 poor 19 95 20 - 3.5-15.7 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 5.1-16.4 HG2 GLU 60 - HA PRO 58 far 0 95 0 - 6.2-8.5 HB2 PRO 58 - HA PRO 358 far 0 100 0 - 6.3-8.6 HG2 GLN 101 - HA PRO 358 far 0 85 0 - 6.8-10.5 QG GLN 105 - HA PRO 58 far 0 99 0 - 7.5-16.7 QG GLN 105 - HA PRO 358 far 0 99 0 - 8.7-14.8 HG2 GLU 114 - HA PRO 58 far 0 100 0 - 9.0-17.3 HB2 PRO 98 - HA PRO 58 far 0 99 0 - 9.4-21.8 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 14 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 58 far 0 78 0 - 5.1-16.1 HG3 PRO 97 - HA PRO 358 far 0 71 0 - 5.6-8.9 HG3 GLN 101 - HA PRO 358 far 0 78 0 - 5.7-9.9 HB2 GLN 101 - HA PRO 358 far 0 87 0 - 6.4-10.8 HB3 PRO 58 - HA PRO 358 far 0 100 0 - 6.7-10.0 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 7.5-17.3 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 8.4-13.6 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 8.5-14.1 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 8.7-16.0 HG3 PRO 98 - HA PRO 58 far 0 65 0 - 9.1-21.8 QB GLN 105 - HA PRO 58 far 0 83 0 - 9.1-18.4 QB GLU 99 - HA PRO 358 far 0 60 0 - 9.2-11.7 QB GLN 105 - HA PRO 358 far 0 83 0 - 9.9-13.3 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 5 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 58 - HA PRO 358 far 0 100 0 - 6.8-9.5 HG3 GLU 113 - HA PRO 358 far 0 60 0 - 8.0-15.0 HG3 GLU 113 - HA PRO 58 far 0 60 0 - 8.5-15.5 HG2 PRO 98 - HA PRO 58 far 0 99 0 - 10.0-21.4 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 58 - HB2 PRO 358 far 0 100 0 - 6.3-8.6 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 13 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 58 far 0 78 0 - 4.3-14.9 HG3 PRO 97 - HB2 PRO 358 far 0 71 0 - 4.3-10.2 HB3 PRO 58 - HB2 PRO 358 far 0 100 0 - 5.8-8.1 HG3 GLN 101 - HB2 PRO 358 far 0 78 0 - 5.8-8.8 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 6.5-13.1 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 7.0-15.9 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 7.1-14.1 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 7.3-10.2 QB GLN 105 - HB2 PRO 58 far 0 83 0 - 7.4-17.0 QB GLU 99 - HB2 PRO 358 far 0 60 0 - 8.1-12.4 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 8.3-14.5 QB GLN 105 - HB2 PRO 358 far 0 83 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 1 out of 11 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 97 - HB2 PRO 358 far 0 76 0 - 4.4-10.5 HB VAL 119 - HB2 PRO 358 far 0 98 0 - 4.4-6.2 HG2 PRO 58 - HB2 PRO 358 far 0 100 0 - 4.6-8.7 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 6.0-14.5 HB VAL 119 - HB2 PRO 58 far 0 98 0 - 7.5-11.5 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 8.0-12.1 HG3 GLU 114 - HB2 PRO 358 far 0 98 0 - 8.1-13.8 HB2 LEU 89 - HB2 PRO 58 far 0 100 0 - 8.9-18.2 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 9.3-14.5 HB2 GLN 64 - HB2 PRO 58 far 0 78 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 123 from c13no.peaks (4.61, 2.07, 33.13 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 58 - HB3 PRO 358 far 0 100 0 - 6.7-10.0 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 11 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 58 far 0 85 0 - 4.4-15.0 HG2 GLU 60 - HB3 PRO 358 far 0 95 0 - 5.3-16.6 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 5.6-15.3 HB2 PRO 58 - HB3 PRO 358 far 0 100 0 - 5.8-8.1 HG2 GLN 101 - HB3 PRO 358 far 0 85 0 - 6.2-9.5 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 7.5-14.9 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 8.0-10.4 QG GLN 105 - HB3 PRO 358 far 0 99 0 - 8.3-12.7 HB2 PRO 98 - HB3 PRO 58 far 0 99 0 - 8.9-20.8 HG2 GLU 114 - HB3 PRO 358 far 0 100 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 125 from c13no.peaks (2.07, 2.07, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 58 + HB3 PRO 58 OK 100 100 - 100 Peak 126 from c13no.peaks (2.26, 2.07, 33.13 ppm; 3.08 A): 1 out of 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 358 far 0 98 0 - 3.3-6.1 HG2 PRO 58 - HB3 PRO 358 far 0 100 0 - 5.2-10.1 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 6.1-8.8 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 6.9-13.3 HB VAL 119 - HB3 PRO 58 far 0 98 0 - 8.4-11.7 HG3 GLU 114 - HB3 PRO 358 far 0 98 0 - 8.5-12.2 HB2 GLN 64 - HB3 PRO 58 far 0 78 0 - 8.9-13.7 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 9.5-11.3 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 9.8-15.1 HB2 LEU 89 - HB3 PRO 58 far 0 100 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 1 out of 22 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLN 59 - HA GLN 359 far 3 100 3 - 3.1-7.0 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.4-6.1 QG GLU 90 - HA ARG 346 far 0 27 0 - 5.9-18.1 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 6.1-11.3 HB2 GLU 60 - HA GLN 359 far 0 90 0 - 6.2-9.8 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 6.2-9.8 QB GLU 67 - HA ARG 346 far 0 52 0 - 6.3-17.0 QB GLU 67 - HA ARG 46 far 0 52 0 - 6.6-12.2 HB2 LEU 118 - HA GLN 59 far 0 97 0 - 7.6-16.2 QB GLU 114 - HA GLN 59 far 0 100 0 - 7.8-12.7 HB2 LEU 118 - HA GLN 359 far 0 97 0 - 7.9-12.5 QG GLU 90 - HA ARG 46 far 0 27 0 - 8.1-19.2 QB GLU 114 - HA GLN 359 far 0 100 0 - 8.1-10.5 QG GLU 90 - HA GLN 59 far 0 57 0 - 8.2-16.2 HG3 PRO 97 - HA GLN 59 far 0 97 0 - 8.2-18.3 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 9.0-13.2 HG2 PRO 109 - HA GLN 59 far 0 100 0 - 9.4-16.5 HG2 PRO 109 - HA GLN 359 far 0 100 0 - 9.5-13.8 HG3 PRO 97 - HA GLN 359 far 0 97 0 - 9.5-13.3 QB GLN 105 - HA GLN 59 far 0 92 0 - 9.7-17.4 QB GLU 85 - HA GLN 359 far 0 95 0 - 9.7-16.9 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.93 A increased from 3.70 A): 1 out of 6 assignments used, quality = 0.93: * HG2 GLN 59 + HA GLN 59 OK 93 100 93 100 3.5-4.2 3.7=100 HG2 GLN 59 - HA GLN 359 far 15 100 15 - 3.6-8.6 HG3 GLN 64 - HA GLN 59 far 0 83 0 - 5.6-8.5 HG3 GLN 64 - HA ARG 346 far 0 41 0 - 6.8-21.2 HG3 GLN 64 - HA GLN 359 far 0 83 0 - 9.2-11.0 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 9.7-15.8 Violated in 2 structures by 0.03 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 14 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLN 59 - QB GLN 359 far 3 100 3 - 3.1-7.0 QA GLY 127 - QB GLN 359 far 0 96 0 - 3.8-21.9 HA ALA 115 - QB GLN 59 far 0 85 0 - 5.7-13.8 HA PRO 112 - QB GLN 359 far 0 73 0 - 5.9-10.4 HA ALA 115 - QB GLN 359 far 0 85 0 - 6.2-10.2 HA PRO 112 - QB GLN 59 far 0 73 0 - 6.3-12.4 QA GLY 121 - QB GLN 359 far 0 81 0 - 7.0-13.3 HA LEU 89 - QB GLN 59 far 0 83 0 - 7.4-13.4 HA LEU 89 - QB GLN 359 far 0 83 0 - 7.6-12.5 HA GLN 91 - QB GLN 59 far 0 93 0 - 8.4-16.9 HA GLN 105 - QB GLN 59 far 0 87 0 - 8.6-17.8 QA GLY 127 - QB GLN 59 far 0 96 0 - 8.6-25.3 QA GLY 121 - QB GLN 59 far 0 81 0 - 9.3-16.9 Violated in 0 structures by 0.00 A. Peak 131 from c13no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 132 from c13no.peaks (2.50, 2.11, 27.41 ppm; 3.16 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 HG2 GLN 59 - QB GLN 359 far 0 100 0 - 3.7-6.1 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 5.0-8.4 HG3 GLN 64 - QB GLN 359 far 0 83 0 - 7.8-11.5 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 2 out of 27 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 99 100 100 99 2.3-2.8 3.0=88, 2250/3.0=40, 138/2227=35, 3.0/2226=33...(13) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 HB3 GLN 64 - HA GLU 367 far 2 79 3 - 2.5-12.7 QB GLU 67 - HA GLU 367 far 0 90 0 - 3.2-9.2 QB GLN 59 - HA GLU 60 far 0 90 0 - 3.5-4.0 QB GLN 71 - HA GLU 67 far 0 79 0 - 4.0-8.7 HB2 GLU 60 - HA GLU 360 far 0 100 0 - 4.3-9.8 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 4.8-9.3 QG GLU 53 - HA GLU 60 far 0 65 0 - 4.8-10.9 QB GLN 71 - HA GLU 367 far 0 79 0 - 5.0-14.0 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 5.1-9.4 QG GLU 53 - HA GLU 360 far 0 65 0 - 5.7-17.5 QB GLN 59 - HA GLU 360 far 0 90 0 - 5.8-7.7 QG GLU 90 - HA GLU 67 far 0 81 0 - 5.8-17.5 QG GLU 90 - HA GLU 367 far 0 81 0 - 6.5-17.1 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 7.1-13.5 HG3 PRO 97 - HA GLU 60 far 0 68 0 - 7.2-22.0 QB GLU 67 - HA GLU 60 far 0 100 0 - 8.0-13.3 QB GLU 85 - HA GLU 367 far 0 91 0 - 8.3-15.3 QB GLU 67 - HA GLU 360 far 0 100 0 - 8.7-14.7 HG3 MET 83 - HA GLU 367 far 0 61 0 - 8.7-16.1 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 8.9-13.3 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 8.9-15.7 QB GLU 85 - HA GLU 67 far 0 91 0 - 9.2-17.1 QG GLU 90 - HA GLU 60 far 0 93 0 - 9.7-19.5 QB GLU 85 - HA GLU 360 far 0 100 0 - 9.8-20.0 HG3 PRO 40 - HA GLU 367 far 0 79 0 - 9.9-21.6 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 8 assignments used, quality = 0.95: * HG2 GLU 60 + HA GLU 60 OK 95 100 95 100 2.4-3.5 2227=92, 1.8/2226=67, 138/3.0=64, 2245/3.0=35...(12) HB2 PRO 58 - HA GLU 360 poor 9 95 23 45 2.5-13.2 860/3.0=40, ~859=5, 2172/6.2=3 HG2 GLU 60 - HA GLU 360 far 0 100 0 - 6.3-9.9 HG2 GLU 81 - HA GLU 367 far 0 85 0 - 7.1-20.1 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.3-8.2 HG2 GLU 60 - HA GLU 367 far 0 91 0 - 8.2-17.8 HG2 GLU 76 - HA GLU 367 far 0 72 0 - 9.1-19.4 HG2 GLU 81 - HA GLU 67 far 0 85 0 - 9.5-21.6 Violated in 5 structures by 0.02 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 15 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.3-2.8 3.0=96, 3.0/2250=43, 2227/138=38, 2226/3.0=35...(14) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.2 2.5=100 HA GLU 67 - HB3 GLN 364 far 1 51 3 - 2.5-12.7 HA GLU 67 - QB GLU 367 far 0 93 0 - 3.2-9.2 HA2 GLY 57 - HB2 GLU 60 far 0 92 0 - 4.1-6.6 HA GLU 60 - HB2 GLU 360 far 0 100 0 - 4.3-9.8 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 4.8-9.3 HA2 GLY 57 - HB2 GLU 360 far 0 92 0 - 4.9-12.9 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 5.1-9.4 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 5.7-11.3 HA GLU 53 - HB2 GLU 360 far 0 97 0 - 6.5-18.9 HA GLU 60 - HB3 GLN 364 far 0 56 0 - 7.1-13.5 HA GLU 60 - QB GLU 67 far 0 98 0 - 8.0-13.3 HA GLU 60 - QB GLU 367 far 0 98 0 - 8.7-14.7 HA ALA 117 - HB2 GLU 360 far 0 87 0 - 9.1-14.8 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 2.92 A increased from 2.74 A): 1 out of 10 assignments used, quality = 0.98: * HG2 GLU 60 + HB2 GLU 60 OK 98 100 100 98 2.2-3.0 3.0=91, 2227/3.0=36, 298/1.8=28, 2231/2236=23...(11) HB2 PRO 58 - HB2 GLU 360 far 14 95 15 - 2.4-13.2 HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 5.4-8.9 HG2 GLU 60 - HB2 GLU 360 far 0 100 0 - 5.9-10.0 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.2-8.4 HG2 GLU 81 - QB GLU 367 far 0 93 0 - 7.2-19.3 HG2 GLU 60 - QB GLU 367 far 0 98 0 - 7.5-15.4 HG2 GLU 60 - HB3 GLN 364 far 0 56 0 - 8.2-13.8 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 8.2-13.2 HG2 GLU 76 - QB GLU 367 far 0 80 0 - 9.9-18.8 Violated in 3 structures by 0.01 A. Peak 139 from c13no.peaks (4.32, 4.32, 55.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 HA GLN 107 + HA GLN 107 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 75 75 - 100 Peak 140 from c13no.peaks (1.89, 4.32, 55.69 ppm; 2.89 A): 1 out of 18 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 61 - HA ALA 361 far 0 100 0 - 3.0-7.8 HB3 PRO 109 - HA ARG 408 far 0 72 0 - 4.9-12.8 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.4-5.8 HB3 GLU 113 - HA ARG 408 far 0 46 0 - 6.3-17.9 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 6.5-9.4 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 6.8-10.9 HG LEU 96 - HA ALA 61 far 0 85 0 - 6.9-17.3 HG LEU 96 - HA ALA 361 far 0 85 0 - 8.1-12.2 HB3 GLU 113 - HA ALA 61 far 0 71 0 - 8.7-15.5 HB3 GLU 113 - HA GLN 407 far 0 64 0 - 8.8-21.4 HB3 ARG 103 - HA ARG 408 far 0 49 0 - 8.8-21.9 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 8.9-14.2 HB3 PRO 109 - HA GLN 407 far 0 94 0 - 8.9-15.4 HB3 PRO 112 - HA ARG 408 far 0 63 0 - 9.0-16.2 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 9.1-12.4 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 9.4-14.3 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 141 from c13no.peaks (4.32, 1.89, 19.36 ppm; 2.95 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 61 - QB ALA 361 far 3 100 3 - 3.0-7.8 HB THR 56 - QB ALA 61 far 0 68 0 - 5.6-8.2 HB THR 56 - QB ALA 361 far 0 68 0 - 8.0-12.3 HB2 SER 111 - QB ALA 61 far 0 99 0 - 9.2-13.9 HB2 SER 111 - QB ALA 361 far 0 99 0 - 9.8-14.0 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): 3 out of 13 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.6-3.0 2.9=100 HB2 LEU 62 + HA LEU 362 OK 38 100 40 94 2.0-6.6 1.8/2287=21, 2286/2.9=17, 148=17, 883/3.0=14...(33) HG LEU 89 - HA LEU 62 far 0 81 0 - 6.2-10.6 HG LEU 89 - HA LEU 362 far 0 81 0 - 6.3-12.1 QB LEU 84 - HA LEU 362 far 0 100 0 - 7.0-12.6 HB2 LEU 86 - HA LEU 345 far 0 75 0 - 7.0-23.4 HB2 LEU 45 - HA LEU 345 far 0 82 0 - 8.2-16.7 QB LEU 84 - HA LEU 62 far 0 100 0 - 8.5-12.0 HB2 LEU 86 - HA LEU 362 far 0 96 0 - 8.9-14.8 HG2 ARG 70 - HA LEU 345 far 0 79 0 - 9.2-19.4 HB2 LEU 86 - HA LEU 62 far 0 96 0 - 9.5-15.8 HB2 LEU 86 - HA LEU 45 far 0 75 0 - 9.5-20.0 Violated in 0 structures by 0.00 A. Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 3 out of 8 assignments used, quality = 0.97: HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-3.0 2.9=100 * HG LEU 62 + HA LEU 62 OK 76 100 78 98 2.1-3.8 884/3.0=57, 4.3=50, 2.1/779=48, 150/3.0=27...(21) HG LEU 62 + HA LEU 362 OK 26 100 28 95 1.4-7.0 3.0/2287=16, 2.1/146=15, 2.1/147=15, 2283/2.9=15...(34) QB ALA 115 - HA LEU 62 far 0 96 0 - 6.0-11.0 QB ALA 115 - HA LEU 362 far 0 96 0 - 6.1-9.2 HB3 LEU 45 - HA LEU 345 far 0 82 0 - 6.7-17.0 HB3 LEU 93 - HA LEU 362 far 0 73 0 - 7.1-11.6 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 8.1-13.3 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.0-4.1 3.9=100 QD1 LEU 62 + HA LEU 362 OK 50 100 50 99 1.4-6.5 1596/4.9=27, 770/2.9=27, 8300/8202=25, 2269/4.0=23...(32) Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 2 out of 6 assignments used, quality = 0.98: * QD2 LEU 62 + HA LEU 62 OK 97 100 98 99 1.3-3.1 3.9=69, 904/3.6=31, 888/3.0=30, ~884=29...(30) QD2 LEU 62 + HA LEU 362 OK 32 100 33 98 1.7-4.5 2284/2.9=22, 2.1/146=17, 152/2.9=16, 3.1/2287=16...(40) HB3 ARG 44 - HA LEU 45 far 0 79 0 - 4.1-5.8 HB3 ARG 44 - HA LEU 345 far 0 79 0 - 7.8-13.9 QD2 LEU 62 - HA LEU 45 far 0 83 0 - 9.4-16.3 QD1 LEU 73 - HA LEU 345 far 0 82 0 - 9.8-17.2 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 18 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.7-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.6-3.0 2.9=100 HA LEU 62 + HB2 LEU 362 OK 46 100 48 96 2.0-6.6 2287/1.8=23, 3.0/2286=18, 144=17, 3.0/883=16...(33) HA GLU 113 - HB2 LEU 362 far 0 89 0 - 3.9-7.6 HA LEU 93 - HB2 LEU 362 far 0 60 0 - 4.6-11.2 HA3 GLY 94 - HB2 LEU 362 far 0 99 0 - 4.9-13.7 HA GLU 113 - HB2 LEU 62 far 0 89 0 - 5.1-8.8 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 5.3-12.6 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 5.8-12.7 HA2 GLY 94 - HB2 LEU 362 far 0 73 0 - 5.9-14.3 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 6.3-11.2 HA3 GLY 94 - HB2 LEU 62 far 0 99 0 - 7.4-16.4 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 7.8-10.6 HA LEU 45 - HB2 LEU 345 far 0 86 0 - 8.2-16.7 HA2 GLY 94 - HB2 LEU 62 far 0 73 0 - 8.3-16.3 HA ARG 66 - HB2 LEU 362 far 0 85 0 - 8.7-11.9 HA LEU 84 - HB2 LEU 362 far 0 87 0 - 9.1-16.2 HA LEU 84 - HB2 LEU 345 far 0 86 0 - 9.4-20.3 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 8 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 75 100 78 97 2.2-3.0 3.0=90, 884/883=28, 145/3.0=16, 2291/1874=13...(10) HG LEU 62 - HB2 LEU 362 far 3 100 3 - 2.2-5.9 QB ALA 115 - HB2 LEU 62 far 0 96 0 - 4.8-11.3 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 5.7-9.3 HB3 LEU 93 - HB2 LEU 362 far 0 73 0 - 6.0-12.9 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 7.5-14.6 HB3 LEU 45 - HB2 LEU 345 far 0 100 0 - 9.0-17.8 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-2.8 3.1=100 QD1 LEU 62 + HB2 LEU 362 OK 45 100 45 100 2.1-5.1 770/1.8=28, 2273=28, 2269/3.1=25, 2.1/152=23...(43) Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 62 + HB2 LEU 362 OK 52 100 53 100 1.6-5.8 2284/1.8=34, 8214/2198=33, 780=27, 2260/3.1=26...(43) HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 4.6-6.5 HB3 ARG 44 - HB2 LEU 345 far 0 98 0 - 8.4-15.6 QD1 LEU 73 - HB2 LEU 345 far 0 99 0 - 9.0-17.7 Violated in 0 structures by 0.00 A. Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 63 + HA ALA 63 OK 100 100 - 100 Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 63 - HA ALA 363 far 0 100 0 - 5.0-7.6 QB ALA 117 - HA ALA 363 far 0 65 0 - 7.3-15.5 HG3 ARG 70 - HA ALA 363 far 0 81 0 - 7.8-18.1 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 8.2-14.3 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 1 out of 16 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 114 - QB ALA 117 poor 18 55 33 - 2.1-4.7 HA GLU 114 - QB ALA 417 far 0 55 0 - 3.0-7.9 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.7-4.1 HA GLN 64 - QB ALA 363 far 0 85 0 - 4.3-11.0 HA ALA 63 - QB ALA 363 far 0 100 0 - 5.0-7.6 HA TYR 52 - QB ALA 363 far 0 100 0 - 5.0-16.3 HA GLU 85 - QB ALA 63 far 0 63 0 - 5.9-14.4 HA GLU 85 - QB ALA 363 far 0 63 0 - 6.0-14.7 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 6.3-10.0 HA ALA 63 - QB ALA 417 far 0 64 0 - 7.3-15.5 HD2 PRO 58 - QB ALA 363 far 0 97 0 - 7.5-15.3 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 8.0-11.8 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 8.4-12.6 HA GLU 114 - QB ALA 363 far 0 93 0 - 8.8-14.5 HA TYR 52 - QB ALA 63 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 156 from c13no.peaks (1.55, 1.55, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 63 + QB ALA 63 OK 100 100 - 100 QB ALA 117 + QB ALA 117 OK 35 35 - 100 Peak 157 from c13no.peaks (4.12, 4.12, 59.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 64 + HA GLN 64 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 53 53 - 100 Peak 158 from c13no.peaks (2.28, 4.12, 59.24 ppm; 3.14 A): 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 364 far 0 60 0 - 3.7-14.2 HG3 GLU 67 - HA GLN 64 far 0 60 0 - 3.8-7.9 HB2 GLN 64 - HA GLN 364 far 0 100 0 - 4.4-12.5 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 5.9-7.3 QG GLU 54 - HA TYR 52 far 0 53 0 - 6.4-7.5 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 6.5-8.9 HB2 GLN 64 - HA TYR 352 far 0 71 0 - 8.1-16.4 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 8.2-10.7 HB VAL 119 - HA TYR 352 far 0 62 0 - 9.2-11.8 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 9.8-13.4 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 9 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.6-3.6 1337=95, 3.0/1340=68, 907/3.0=57, ~2334=37...(14) HA ARG 44 - HA GLN 364 far 0 99 0 - 5.6-16.5 HG2 GLN 64 - HA GLN 364 far 0 100 0 - 6.9-10.9 HG2 GLN 64 - HA TYR 352 far 0 71 0 - 7.1-18.1 HA ARG 44 - HA GLN 64 far 0 99 0 - 7.8-13.1 HG2 GLN 64 - HA TYR 52 far 0 71 0 - 8.0-10.4 HG2 GLN 71 - HA GLN 364 far 0 83 0 - 8.3-19.6 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 8.5-14.6 HB3 ASP 120 - HA TYR 352 far 0 68 0 - 8.9-15.6 Violated in 0 structures by 0.00 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 8 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 364 far 2 81 3 - 3.4-14.7 HA ALA 63 - HB2 GLN 364 lone 2 85 43 5 1.4-13.9 205/4.1=1, ~2326=1 HA GLN 64 - HB2 GLN 364 far 0 100 0 - 4.4-12.5 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 4.6-7.4 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.5-6.6 HA TYR 52 - HB2 GLN 364 far 0 85 0 - 8.1-16.4 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 161 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 162 from c13no.peaks (2.73, 2.28, 29.07 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 64 - HB2 GLN 364 far 0 100 0 - 5.6-12.7 HA ARG 44 - HB2 GLN 364 far 0 99 0 - 7.1-15.7 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 7.9-12.9 Violated in 0 structures by 0.00 A. Peak 163 from c13no.peaks (3.92, 3.92, 58.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 65 + HA LEU 65 OK 100 100 - 100 Peak 164 from c13no.peaks (1.95, 3.92, 58.51 ppm; 3.97 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 65 - HA LEU 365 far 3 100 3 - 3.5-7.6 QB ARG 46 - HA LEU 65 far 0 78 0 - 6.6-10.4 QB ARG 46 - HA LEU 365 far 0 78 0 - 7.6-13.9 HB3 GLU 81 - HA LEU 365 far 0 99 0 - 7.9-18.5 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 9.4-15.3 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 7 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 65 - HA LEU 365 far 5 100 5 - 2.5-7.3 HB3 LEU 89 - HA LEU 365 far 0 90 0 - 7.9-12.5 HB3 LEU 86 - HA LEU 65 far 0 97 0 - 8.0-16.0 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 8.7-13.6 HB3 LEU 86 - HA LEU 365 far 0 97 0 - 9.2-15.9 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.98: * HG LEU 65 + HA LEU 65 OK 98 100 98 100 2.6-3.7 3.7=100 HG LEU 65 - HA LEU 365 far 8 100 8 - 1.3-7.8 QD2 LEU 68 - HA LEU 65 far 0 98 0 - 4.1-8.0 QD2 LEU 68 - HA LEU 365 far 0 98 0 - 5.6-11.6 QD2 LEU 87 - HA LEU 65 far 0 76 0 - 6.1-9.1 QD2 LEU 87 - HA LEU 365 far 0 76 0 - 6.3-9.0 Violated in 3 structures by 0.02 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 4.21 A increased from 3.74 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.1-4.1 4.0=100 QD1 LEU 65 + HA LEU 365 OK 27 100 28 99 2.7-5.8 2431/5.4=36, 2427/5.4=33, 179/2.9=28, 2.1/8298=24...(27) QD1 LEU 87 - HA LEU 365 far 0 93 0 - 6.5-10.4 QD1 LEU 87 - HA LEU 65 far 0 93 0 - 6.5-10.7 QD2 LEU 89 - HA LEU 365 far 0 90 0 - 7.1-11.7 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 7.2-12.6 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 7.4-11.3 QD1 LEU 84 - HA LEU 365 far 0 93 0 - 7.8-12.6 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 8.2-12.1 QD2 LEU 45 - HA LEU 365 far 0 73 0 - 9.2-15.1 Violated in 0 structures by 0.00 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 2 out of 5 assignments used, quality = 0.99: * QD2 LEU 65 + HA LEU 65 OK 99 100 100 99 1.3-3.4 793=78, 937/3.0=34, ~935=29, 947/3.6=23...(17) QD2 LEU 65 + HA LEU 365 OK 31 100 33 94 2.8-5.6 8298=24, 180/2.9=18, 8295/6.4=17, 174/2.9=16...(26) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 3.8-11.6 HG2 ARG 44 - HA LEU 365 far 0 99 0 - 5.3-11.8 Violated in 0 structures by 0.00 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 5 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 65 - HB2 LEU 365 far 18 100 18 - 3.5-7.6 HA LEU 89 - HB2 LEU 365 far 2 87 3 - 4.5-9.7 HA LEU 89 - HB2 LEU 65 far 2 87 3 - 4.6-10.3 HA ALA 116 - HB2 LEU 365 far 0 99 0 - 9.8-14.4 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 10 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 65 - HB2 LEU 365 far 10 100 10 - 2.2-7.1 HB3 LEU 89 - HB2 LEU 365 far 0 90 0 - 6.0-10.4 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 6.3-11.0 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 7.8-14.4 HB3 LEU 86 - HB2 LEU 365 far 0 97 0 - 8.5-13.6 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 8.6-14.7 HB3 LEU 93 - HB2 LEU 365 far 0 83 0 - 9.6-13.9 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 8 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 65 + HB2 LEU 365 OK 37 100 38 99 1.7-7.4 2363/3.1=29, 2.1/173=26, 2.1/174=25, 2377=25...(34) QD2 LEU 87 - HB2 LEU 65 far 0 76 0 - 5.1-8.9 QD2 LEU 68 - HB2 LEU 365 far 0 98 0 - 5.1-12.4 QD2 LEU 87 - HB2 LEU 365 far 0 76 0 - 5.3-8.9 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 5.9-9.8 Violated in 0 structures by 0.00 A. Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.0 3.1=100 QD1 LEU 65 + HB2 LEU 365 OK 52 100 53 99 1.4-4.7 179/1.8=31, 2363/3.0=27, 2358=27, 2431/6.1=24...(35) QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 5.1-10.2 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 5.9-9.3 QD1 LEU 87 - HB2 LEU 65 far 0 93 0 - 6.0-10.4 QD1 LEU 87 - HB2 LEU 365 far 0 93 0 - 6.3-9.8 QD1 LEU 84 - HB2 LEU 365 far 0 93 0 - 7.4-12.6 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 8.1-12.4 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 8.5-14.6 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 65 + HB2 LEU 365 OK 55 100 55 99 1.4-5.7 180/1.8=30, 2.1/173=27, 786/3.0=25, ~179=22...(33) HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 4.4-14.2 HG2 ARG 44 - HB2 LEU 365 far 0 99 0 - 5.4-12.6 Violated in 0 structures by 0.00 A. Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.28 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 65 - HB3 LEU 365 far 8 100 8 - 2.5-7.3 HA LEU 89 - HB3 LEU 365 far 2 87 3 - 3.9-9.4 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 4.7-10.2 HA ALA 116 - HB3 LEU 365 far 0 99 0 - 9.0-15.1 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 10 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 65 - HB3 LEU 365 far 10 100 10 - 2.2-7.1 HB3 GLU 81 - HB3 LEU 365 far 0 99 0 - 7.1-16.9 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.7-13.4 HB3 GLU 113 - HB3 LEU 365 far 0 63 0 - 8.4-14.9 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 8.4-12.1 HB2 LEU 93 - HB3 LEU 365 far 0 90 0 - 8.9-12.4 QB ARG 46 - HB3 LEU 365 far 0 78 0 - 9.6-14.6 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 9.7-15.5 HB3 GLU 81 - HB3 LEU 65 far 0 99 0 - 9.9-18.1 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 65 + HB3 LEU 365 OK 35 100 35 99 2.7-6.7 2.1/179=31, 2363/3.1=28, 2.1/180=28, 2376=25...(38) QD2 LEU 87 - HB3 LEU 365 far 0 76 0 - 4.6-7.7 QD2 LEU 87 - HB3 LEU 65 far 0 76 0 - 4.8-8.4 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 5.7-9.5 QD2 LEU 68 - HB3 LEU 365 far 0 98 0 - 6.1-12.9 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 11 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-2.8 3.1=100 QD1 LEU 65 + HB3 LEU 365 OK 67 100 68 99 1.3-4.5 2357=34, 2363/3.0=26, 2.1/180=25, 173/1.8=25...(40) QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 4.9-10.0 QD1 LEU 87 - HB3 LEU 65 far 0 93 0 - 5.4-9.6 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 5.6-9.3 QD1 LEU 87 - HB3 LEU 365 far 0 93 0 - 6.0-9.1 QD1 LEU 84 - HB3 LEU 365 far 0 93 0 - 6.7-11.6 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 7.1-11.6 QD2 LEU 45 - HB3 LEU 65 far 0 73 0 - 7.7-13.8 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 65 + HB3 LEU 365 OK 59 100 60 99 2.7-5.8 2.1/179=29, 174/1.8=25, 786/3.0=23, 2371=23...(37) HG2 ARG 44 - HB3 LEU 65 far 2 99 3 - 3.6-13.2 HG2 ARG 44 - HB3 LEU 365 far 0 99 0 - 6.9-12.4 Violated in 0 structures by 0.00 A. Peak 181 from c13no.peaks (3.80, 3.80, 60.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HA ARG 66 OK 100 100 - 100 HA GLU 113 + HA GLU 113 OK 58 58 - 100 Peak 182 from c13no.peaks (1.86, 3.80, 60.81 ppm; 3.15 A): 2 out of 14 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 66 + HA ARG 366 OK 23 100 33 71 1.6-6.7 185=18, 2.1/2417=12, 2427/6.3=12, 2447/2.9=9...(16) HB3 PRO 109 - HA GLU 413 far 1 34 3 - 3.0-11.6 HG2 GLN 91 - HA ARG 366 far 0 76 0 - 5.0-11.9 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 5.6-8.2 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 6.5-13.1 HB2 LYS 80 - HA ARG 366 far 0 96 0 - 6.7-17.1 HG LEU 96 - HA GLU 113 far 0 50 0 - 7.3-13.6 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 7.8-16.8 HG LEU 96 - HA GLU 413 far 0 50 0 - 7.8-16.1 QB ARG 66 - HA GLU 413 far 0 58 0 - 8.2-13.1 QB ARG 66 - HA GLU 113 far 0 58 0 - 8.8-13.9 HG2 GLN 91 - HA GLU 413 far 0 37 0 - 9.0-14.7 HG2 GLN 91 - HA GLU 113 far 0 37 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 2 out of 17 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.0-3.3 3.4=100 QG ARG 66 + HA ARG 366 OK 33 100 35 95 1.2-6.8 2417=24, 2.1/185=21, 8295/6.3=20, 6.7/2431=18...(27) QB ALA 43 - HA ARG 66 far 0 87 0 - 6.7-9.6 QB ALA 95 - HA GLU 113 far 0 40 0 - 6.8-11.7 QG ARG 48 - HA ARG 366 far 0 65 0 - 6.9-15.3 QB ALA 43 - HA ARG 366 far 0 87 0 - 7.1-12.3 QG ARG 74 - HA ARG 366 far 0 100 0 - 7.1-13.6 QG ARG 66 - HA GLU 413 far 0 58 0 - 7.6-12.8 QG ARG 74 - HA ARG 66 far 0 100 0 - 7.9-13.5 QG ARG 48 - HA ARG 66 far 0 65 0 - 8.0-12.9 QG ARG 66 - HA GLU 113 far 0 58 0 - 8.3-12.3 QB ALA 95 - HA GLU 413 far 0 40 0 - 8.4-12.4 QB ALA 95 - HA ARG 366 far 0 81 0 - 8.8-12.9 HG12 ILE 100 - HA GLU 413 far 0 49 0 - 9.3-17.5 QB ALA 95 - HA ARG 66 far 0 81 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 5.05 A increased from 4.75 A): 3 out of 12 assignments used, quality = 0.97: * HD2 ARG 66 + HA ARG 66 OK 92 100 93 100 2.7-5.2 5.3=84, 1.8/1292=56, ~941=50, 2441/3.0=48...(12) HD2 ARG 66 + HA ARG 366 OK 41 100 43 97 1.7-9.4 2.5/2417=27, 1290=27, 1.8/1292=25, 3.2/185=24...(20) HA CYS 69 + HA ARG 66 OK 27 65 43 97 4.3-6.5 3.0/2541=74, 3.0/2546=68, 2.9/8158=44, 967/6.5=33 HA CYS 69 - HA ARG 366 poor 20 65 30 - 3.7-10.0 HB2 PHE 92 - HA GLU 413 poor 9 50 43 41 3.6-13.4 3238/8213=16, 4.4/112=8, 2277/8304=8, 2.4/107=7...(8) HB2 PHE 92 - HA GLU 113 far 4 50 8 - 4.6-9.1 HD2 ARG 66 - HA GLU 413 far 0 58 0 - 6.7-13.8 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 6.7-12.4 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 7.4-14.8 HD2 ARG 66 - HA GLU 113 far 0 58 0 - 8.2-14.7 HE2 LYS 80 - HA ARG 366 far 0 99 0 - 9.1-19.5 HB2 CYS 49 - HA ARG 366 far 0 99 0 - 9.9-18.2 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 11 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HA ARG 66 + QB ARG 366 OK 38 100 43 89 1.6-6.7 2431/6.1=20, 182=19, 6.3/2427=18, 2417/2.1=17...(26) HA LEU 62 - QB ARG 66 far 0 85 0 - 3.8-7.9 HA LEU 62 - QB ARG 366 far 0 85 0 - 3.9-9.0 HA LYS 80 - QB ARG 66 far 0 97 0 - 5.5-13.9 HA LYS 80 - QB ARG 366 far 0 97 0 - 5.6-14.8 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 6.1-13.2 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 7.9-12.6 HA GLU 113 - QB ARG 366 far 0 100 0 - 8.2-13.1 HA GLU 113 - QB ARG 66 far 0 100 0 - 8.8-13.9 HA3 GLY 94 - QB ARG 366 far 0 96 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 66 + QB ARG 66 OK 100 100 - 100 Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A): 1 out of 12 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 66 - QB ARG 366 poor 20 100 23 89 1.9-6.2 2410=16, 2417/2.5=12, 942/941=11, 3.4/185=10...(31) QB ALA 43 - QB ARG 366 far 0 87 0 - 5.3-12.5 QG ARG 74 - QB ARG 366 far 0 100 0 - 5.5-12.8 QG ARG 74 - QB ARG 66 far 0 100 0 - 6.1-12.9 QG ARG 48 - QB ARG 366 far 0 65 0 - 6.8-15.3 QB ALA 43 - QB ARG 66 far 0 87 0 - 7.3-10.0 QB ALA 95 - QB ARG 366 far 0 81 0 - 7.7-12.2 QG ARG 48 - QB ARG 66 far 0 65 0 - 8.3-12.9 QB ALA 95 - QB ARG 66 far 0 81 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 9 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-3.4 3.2=100 HD2 ARG 66 - QB ARG 366 far 18 100 18 - 2.1-6.7 HA CYS 69 - QB ARG 366 far 11 65 18 - 2.3-10.7 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 5.1-14.1 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 5.4-11.6 HA CYS 69 - QB ARG 66 far 0 65 0 - 5.6-7.9 HE2 LYS 80 - QB ARG 366 far 0 99 0 - 7.3-18.1 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 8.1-16.9 HB2 CYS 49 - QB ARG 366 far 0 99 0 - 9.5-18.2 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; 3.73 A increased from 3.32 A): 2 out of 11 assignments used, quality = 0.81: HG3 GLU 60 + HA GLU 60 OK 67 70 95 100 2.2-3.7 3.7=100 * HG2 GLU 67 + HA GLU 67 OK 42 100 43 99 3.3-4.2 4.1=76, 1.8/191=71, 950/3.0=54, 2477/3.6=35...(9) HB2 PRO 58 - HA GLU 360 poor 20 72 28 - 2.5-13.2 HG2 GLU 67 - HA GLU 367 far 8 100 8 - 2.0-12.2 HG3 GLU 60 - HA GLU 360 far 0 70 0 - 6.3-11.0 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.3-8.2 HG3 GLU 60 - HA GLU 367 far 0 83 0 - 8.6-17.6 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 9.0-14.8 HG2 GLN 101 - HA GLU 60 far 0 91 0 - 9.0-21.1 HG2 GLU 76 - HA GLU 367 far 0 95 0 - 9.1-19.4 HG2 GLU 67 - HA GLU 360 far 0 91 0 - 9.5-17.5 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.82 A increased from 3.60 A): 1 out of 17 assignments used, quality = 0.92: * HG3 GLU 67 + HA GLU 67 OK 92 100 93 99 3.1-4.1 1364=85, 2468/3.0=51, ~950=36, ~2472=34...(9) HG3 GLU 67 - HA GLU 367 far 15 100 15 - 2.0-12.1 HB2 GLN 64 - HA GLU 367 far 2 60 3 - 3.8-13.2 HB2 GLN 64 - HA GLU 60 far 0 49 0 - 4.2-9.2 HG2 PRO 58 - HA GLU 360 far 0 89 0 - 4.9-14.1 HB2 GLN 64 - HA GLU 360 far 0 49 0 - 5.7-13.2 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 6.0-9.2 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 6.1-9.3 HG2 PRO 97 - HA GLU 60 far 0 47 0 - 6.4-21.8 HB VAL 119 - HA GLU 60 far 0 78 0 - 7.9-18.7 HB VAL 119 - HA GLU 360 far 0 78 0 - 8.6-13.5 HG3 GLU 113 - HA GLU 360 far 0 47 0 - 8.7-14.0 QG GLU 54 - HA GLU 360 far 0 86 0 - 8.9-20.5 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 9.2-15.7 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 9.5-15.8 HG2 PRO 40 - HA GLU 367 far 0 95 0 - 9.6-20.9 HG3 GLU 76 - HA GLU 367 far 0 57 0 - 9.7-19.1 Violated in 1 structures by 0.02 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 8 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 22 78 63 44 1.8-6.4 3.1/2516=30, 2.5/2488=20 HB2 LEU 68 - HA LEU 368 far 3 100 3 - 2.8-12.9 QG GLU 90 - HA LEU 68 far 0 76 0 - 4.8-18.1 QB GLN 71 - HA LEU 368 far 0 78 0 - 5.4-11.4 QG GLU 90 - HA LEU 368 far 0 76 0 - 5.5-17.5 HB3 GLN 64 - HA LEU 368 far 0 78 0 - 6.9-15.8 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 7.6-11.7 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 4.00 A increased from 3.76 A): 1 out of 7 assignments used, quality = 0.83: * HG LEU 68 + HA LEU 68 OK 83 100 83 100 2.2-4.2 3.7=100 HG LEU 68 - HA LEU 368 far 5 100 5 - 1.6-12.9 HB2 GLU 41 - HA LEU 368 far 0 96 0 - 6.1-19.4 HB2 GLU 41 - HA LEU 68 far 0 96 0 - 7.3-12.9 QG PRO 38 - HA LEU 68 far 0 99 0 - 9.1-12.8 HB2 GLU 81 - HA LEU 368 far 0 68 0 - 9.1-20.4 HB2 GLU 81 - HA LEU 68 far 0 68 0 - 9.9-20.9 Violated in 3 structures by 0.04 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.89 A increased from 3.66 A): 1 out of 4 assignments used, quality = 0.85: * QD1 LEU 68 + HA LEU 68 OK 85 100 85 100 2.2-4.1 3.9=97, 2.1/196=76, 971/2.9=61, 2515/3.6=42...(12) QD1 LEU 68 - HA LEU 368 far 5 100 5 - 2.8-12.1 Violated in 4 structures by 0.04 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.65 A increased from 3.25 A): 1 out of 6 assignments used, quality = 0.87: * QD2 LEU 68 + HA LEU 68 OK 87 100 88 100 1.6-4.1 3.9=81, 2.1/195=63, 970/2.9=47, 2535/3.6=42...(13) QD2 LEU 68 - HA LEU 368 far 8 100 8 - 2.4-11.6 HG LEU 65 - HA LEU 368 far 0 98 0 - 7.7-14.0 HG LEU 65 - HA LEU 68 far 0 98 0 - 8.1-11.2 Violated in 1 structures by 0.02 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 43 + HB2 LEU 68 OK 43 83 55 95 2.8-9.2 1582/3.1=56, ~2504=48, ~1633=45, ~1528=40...(6) HA LEU 68 - HB2 LEU 368 far 5 100 5 - 2.8-12.9 HA ALA 43 - HB2 LEU 368 far 0 83 0 - 5.9-14.7 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 6.8-11.1 HA ALA 42 - HB2 LEU 368 far 0 99 0 - 8.1-18.2 HA GLU 85 - HB2 LEU 368 far 0 99 0 - 10.0-18.5 Violated in 0 structures by 0.00 A. Peak 198 from c13no.peaks (2.16, 2.16, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 68 + HB2 LEU 68 OK 100 100 - 100 Peak 199 from c13no.peaks (2.04, 2.16, 43.23 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 68 - HB2 LEU 368 far 3 100 3 - 2.7-12.1 HB2 GLU 41 - HB2 LEU 68 far 0 96 0 - 7.2-12.6 HB2 GLU 41 - HB2 LEU 368 far 0 96 0 - 7.4-19.1 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 8.7-14.0 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 4 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 68 - HB2 LEU 368 far 5 100 5 - 2.2-11.5 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 6 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 68 - HB2 LEU 368 far 8 100 8 - 1.6-11.2 HG LEU 65 - HB2 LEU 368 far 0 98 0 - 5.4-13.6 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 5.5-11.5 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 6 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 CYS 69 - HA CYS 369 far 15 100 15 - 3.1-8.7 HD3 ARG 44 - HA CYS 69 poor 13 99 40 33 1.3-9.5 2498/6.3=8, 186/2538=7, 1799/6.1=6, ~1804=5...(8) HD3 ARG 44 - HA CYS 369 far 0 99 0 - 4.9-9.7 HG2 MET 83 - HA CYS 69 far 0 99 0 - 6.1-13.0 HG2 MET 83 - HA CYS 369 far 0 99 0 - 6.2-13.4 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 2 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 CYS 69 - HA CYS 369 lone 2 100 23 7 2.3-8.9 2544/3.6=3, 208=3, 4.7/2539=1 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 6 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HA CYS 69 - HB2 CYS 369 far 18 100 18 - 3.1-8.7 HD2 ARG 66 - HB2 CYS 369 far 10 65 15 - 2.3-12.4 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 4.5-9.4 HB2 PHE 92 - HB2 CYS 369 far 0 93 0 - 9.0-14.1 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HB2 CYS 369 far 10 100 10 - 0.9-8.4 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 8.1-13.7 HG2 PRO 112 - HB2 CYS 369 far 0 63 0 - 9.4-15.3 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 9.4-14.8 HG3 GLN 64 - HB2 CYS 369 far 0 68 0 - 9.6-16.7 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 6 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 369 far 8 65 13 - 1.6-12.5 HA CYS 69 - HB3 CYS 369 lone 3 100 28 11 2.3-8.9 2538/188=5, 3.5/2544=3, 204=2, 2539/4.7=1 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 5.6-9.6 HB2 PHE 92 - HB3 CYS 369 far 0 93 0 - 8.7-14.8 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: * HB2 CYS 69 + HB3 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HB3 CYS 369 far 10 100 10 - 0.9-8.4 HD3 ARG 44 - HB3 CYS 69 poor 6 99 23 25 1.2-11.1 ~1804=5, 203/3.0=5, 2498/6.8=4, 1799/6.0=4...(8) HD3 ARG 44 - HB3 CYS 369 far 0 99 0 - 4.3-10.3 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 5.7-11.2 HG2 MET 83 - HB3 CYS 369 far 0 99 0 - 6.3-11.5 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 1 out of 8 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 70 - HA ARG 370 far 13 100 13 - 1.6-8.0 QG PRO 75 - HA ARG 370 far 2 99 3 - 2.0-8.8 QG PRO 75 - HA ARG 70 far 2 99 3 - 3.0-8.1 QB GLU 76 - HA ARG 70 far 0 96 0 - 5.1-10.6 QB GLU 76 - HA ARG 370 far 0 96 0 - 5.3-11.5 QB GLN 82 - HA ARG 370 far 0 83 0 - 7.2-14.5 QB GLN 82 - HA ARG 70 far 0 83 0 - 7.8-14.2 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 11 assignments used, quality = 0.58: * HG3 ARG 70 + HA ARG 70 OK 42 100 43 100 2.2-4.2 3.9=83, 1.8/1195=73, 3.0/1188=41, 2603/3.0=39...(11) ?HB3 LEU 73 + HA ARG 70 OK 28 59 93 51 1.3-5.3 997/2610=51 HG3 ARG 70 - HA ARG 370 far 8 100 8 - 3.1-9.1 ?HB3 LEU 73 - HA ARG 370 lone 4 59 40 15 1.4-6.7 997/314=14 HB3 LEU 68 - HA ARG 370 far 0 95 0 - 5.8-13.0 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 6.8-9.5 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 7.9-12.9 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 8.1-13.0 HB2 ARG 44 - HA ARG 370 far 0 68 0 - 8.3-14.0 HB3 ARG 78 - HA ARG 370 far 0 100 0 - 8.5-13.9 QB ALA 63 - HA ARG 370 far 0 81 0 - 9.5-15.7 Violated in 0 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 4.65 A increased from 3.72 A): 3 out of 4 assignments used, quality = 0.96: * HD2 ARG 70 + HA ARG 70 OK 90 100 90 100 3.3-5.0 3.0/1195=81, 1.8/1188=80, 2578=76, 2599/3.0=62...(11) HA LEU 73 + HA ARG 70 OK 49 99 50 99 4.1-7.7 3.0/319=67, 3.6/2610=52, ~990=39, 2.9/213=31...(13) HA LEU 73 + HA ARG 370 OK 24 99 33 75 1.8-9.5 6.7/2687=30, 2.9/1904=17, 3.6/314=14, 2.9/1905=11...(15) HD2 ARG 70 - HA ARG 370 far 10 100 10 - 1.7-9.4 Violated in 0 structures by 0.00 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 HA ARG 70 - QB ARG 370 lone 1 100 28 4 1.6-8.0 2565/3.2=1 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 16 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.4 2.5=100 ?HB3 LEU 73 - QB ARG 70 far 7 59 13 - 3.2-6.6 HG3 ARG 70 - QB ARG 370 far 5 100 5 - 1.7-8.6 HB3 LEU 68 - QB ARG 370 far 0 95 0 - 4.6-12.0 HB2 ARG 44 - QB ARG 370 far 0 68 0 - 5.7-13.8 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.8-8.7 HB3 ARG 78 - QB ARG 370 far 0 100 0 - 6.4-14.3 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 6.8-12.3 QB ALA 63 - QB ARG 370 far 0 81 0 - 7.4-13.8 QB ALA 63 - HB2 GLU 353 far 0 64 0 - 7.5-19.8 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 7.9-13.6 QB ALA 63 - QB ARG 70 far 0 81 0 - 8.2-12.3 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 9.0-14.1 HB2 LEU 96 - HB2 GLU 353 far 0 74 0 - 9.4-13.7 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 9.6-21.0 Violated in 0 structures by 0.00 A. Peak 219 from c13no.peaks (3.98, 3.98, 59.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 71 + HA GLN 71 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 33 33 - 100 Peak 220 from c13no.peaks (2.14, 3.98, 59.02 ppm; 2.92 A): 1 out of 17 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLU 85 - HA GLN 82 poor 19 45 43 - 2.3-4.6 QB GLN 71 - HA GLN 371 far 3 100 3 - 1.8-12.0 HG3 MET 83 - HA GLN 82 far 0 56 0 - 5.2-7.7 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 5.7-10.2 QB GLU 67 - HA GLN 71 far 0 85 0 - 6.0-10.3 QB GLU 67 - HA GLN 371 far 0 85 0 - 6.5-14.1 HG3 MET 83 - HA GLN 371 far 0 98 0 - 6.6-15.0 HB2 LEU 68 - HA GLN 371 far 0 78 0 - 6.7-14.3 QG GLU 90 - HA GLN 382 far 0 59 0 - 7.1-18.5 HG3 MET 83 - HA GLN 382 far 0 56 0 - 7.7-15.6 QG GLU 90 - HA GLN 82 far 0 59 0 - 8.0-16.7 QG GLU 90 - HA GLN 371 far 0 100 0 - 8.7-20.1 QB GLU 85 - HA GLN 382 far 0 45 0 - 8.8-13.9 HG3 MET 83 - HA GLN 71 far 0 98 0 - 8.9-13.4 QG GLU 90 - HA GLN 71 far 0 100 0 - 9.1-19.3 QB GLU 85 - HA GLN 371 far 0 87 0 - 9.3-17.6 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.84: * HG2 GLN 71 + HA GLN 71 OK 84 100 85 99 2.1-3.8 1355=84, 1.8/1348=48, 271/2.9=48, ~272=27...(7) HG2 GLN 71 - HA GLN 371 far 3 100 3 - 3.2-14.0 HA ARG 44 - HA GLN 71 far 0 65 0 - 7.4-11.7 HA ARG 44 - HA GLN 371 far 0 65 0 - 7.7-14.9 Violated in 4 structures by 0.06 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 13 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HA GLN 71 - QB GLN 371 far 3 100 3 - 1.8-12.0 HD2 PRO 75 - QB GLN 371 far 2 81 3 - 2.7-11.7 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 5.3-10.4 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 6.3-18.4 HA ARG 46 - HB3 GLN 364 far 0 90 0 - 6.5-20.8 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 7.0-15.2 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 8.0-10.9 HA PHE 92 - HB3 GLN 364 far 0 80 0 - 8.3-13.3 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 8.5-13.8 HB3 SER 79 - QB GLN 371 far 0 87 0 - 8.6-18.5 HA ARG 46 - QB GLN 71 far 0 100 0 - 8.7-13.7 HA GLN 91 - HB3 GLN 364 far 0 87 0 - 9.3-14.9 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 10 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.5-3.0 3.0=100 HG2 GLN 71 - QB GLN 371 far 3 100 3 - 2.4-12.3 HA ARG 44 - QB GLN 71 far 0 65 0 - 4.7-9.4 HA ARG 44 - HB3 GLN 364 far 0 54 0 - 6.0-16.5 HA ARG 44 - QB GLN 371 far 0 65 0 - 6.0-13.3 HG2 GLN 64 - HB3 GLN 364 far 0 70 0 - 6.7-12.6 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 7.3-12.5 HG2 GLN 71 - HB3 GLN 364 far 0 91 0 - 8.9-19.6 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 9.2-16.1 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 2.3-2.6 3.0=100 HB2 TRP 72 - HA TRP 372 far 3 100 3 - 5.3-13.3 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 1 out of 10 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.6 3.0=100 QB PRO 40 - HA TRP 72 poor 13 65 53 38 1.8-5.6 1567/4.6=24, 230/3.0=10, ~10=6, 251/6.4=3 HB3 TRP 72 - HA TRP 372 far 0 100 0 - 4.5-12.8 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 4.7-17.6 QB PRO 40 - HA TRP 372 far 0 65 0 - 5.7-14.3 HD3 ARG 78 - HA TRP 372 far 0 98 0 - 5.8-17.4 HA ARG 44 - HA TRP 72 far 0 57 0 - 8.2-10.9 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 8.4-14.7 HA ARG 44 - HA TRP 372 far 0 57 0 - 8.7-14.5 HB2 ASP 37 - HA TRP 372 far 0 60 0 - 9.6-20.9 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.3-2.6 3.0=100 HA TRP 72 - HB2 TRP 372 far 0 100 0 - 5.3-13.3 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): 1 out of 10 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 poor 19 65 80 37 1.9-5.0 1567/3.9=24, ~10=7, 227/3.0=6, 251/5.3=3 HD3 ARG 78 - HB2 TRP 372 far 0 98 0 - 4.7-18.8 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 5.6-18.0 HB3 TRP 72 - HB2 TRP 372 far 0 100 0 - 5.6-13.0 QB PRO 40 - HB2 TRP 372 far 0 65 0 - 5.9-13.6 HA ARG 44 - HB2 TRP 72 far 0 57 0 - 6.9-10.3 HA ARG 44 - HB2 TRP 372 far 0 57 0 - 7.0-15.0 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 8.0-13.7 HB2 ASP 37 - HB2 TRP 372 far 0 60 0 - 8.8-22.6 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.2-2.6 3.0=100 HA TRP 72 - HB3 TRP 372 far 0 100 0 - 4.5-12.8 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 - 5.6-13.0 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 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 83 92 100 90 2.3-3.0 752/3.0=42, 239=37, 998/3.6=26, 1910/4.3=25...(10) HB2 LEU 73 - HA LEU 373 far 18 100 18 - 3.3-8.0 ?HB3 LEU 73 - HA LEU 373 poor 14 92 25 62 2.7-7.6 242/4.0=11, 243/4.0=11, 2679/6.8=10, 998/3.6=9...(13) 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 6 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-3.9 4.3=93, 3.0/2650=65, 2.1/1922=55, 1936/3.0=41...(32) ?HB3 LEU 73 + HA LEU 73 OK 95 98 100 97 2.3-3.0 754/3.0=81, 2636/6.1=39, 1931/4.1=32, 1003/3.6=31...(8) ?HB3 LEU 73 - HA LEU 373 poor 13 98 25 55 2.7-7.6 754/1854=14, 754/3.0=13, 8277/4.0=8, 1003/1855=7...(10) HG LEU 73 - HA LEU 373 far 10 100 10 - 1.6-8.0 QD1 LEU 45 - HA LEU 373 far 0 63 0 - 9.2-17.6 QD1 LEU 89 - HA LEU 373 far 0 73 0 - 9.3-16.8 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 6 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 1.5-3.8 4.1=100 QD1 LEU 73 + HA LEU 373 OK 57 100 58 98 1.1-6.9 ~106=46, 1895/3.0=29, 755/3.0=27, 1922=26...(35) ?HB3 LEU 73 - HA LEU 73 poor 17 39 100 42 2.3-3.0 755/3.0=16, 1915/4.3=7, 283/6.3=6, 1777/4.1=6...(7) ?HB3 LEU 73 - HA LEU 373 poor 11 39 28 - 2.7-7.6 HB3 ARG 44 - HA LEU 373 far 0 93 0 - 7.6-15.1 HB3 ARG 44 - HA LEU 73 far 0 93 0 - 7.7-12.5 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 4.09 A increased from 3.45 A): 2 out of 2 assignments used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 1.5-4.1 4.1=100 QD2 LEU 73 + HA LEU 373 OK 24 99 25 98 2.9-7.7 106/3.0=66, 1930/4.0=22, 2.1/237=21, 1783=18...(34) Violated in 0 structures by 0.00 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 10 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 85 92 100 92 2.3-3.0 3.0/752=43, 235=42, 3.6/998=28, 4.3/1910=28...(11) HA LEU 73 - HB2 LEU 373 poor 20 100 20 99 3.3-8.0 ~106=36, 237/3.1=21, 2.9/1900=19, 2649/1.8=16...(46) HA LEU 73 -?HB3 LEU 373 poor 18 92 33 62 2.7-7.6 6.7/2679=13, 4.1/242=12, 4.1/243=12, 3.6/998=10...(11) HD2 ARG 70 - HB2 LEU 373 far 10 99 10 - 3.8-10.0 HD2 ARG 70 -?HB3 LEU 373 far 9 89 10 - 4.1-9.2 HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 5.5-9.6 QD ARG 46 - HB2 LEU 373 far 0 85 0 - 8.0-16.8 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): 4 out of 10 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 92 98 100 95 1.8-1.8 754/4.0=67, 236/2.9=37, 1931/3.1=35, 2636/7.3=26...(8) HG LEU 73 +?HB3 LEU 73 OK 78 92 100 85 2.2-3.0 1910=34, 2.1/1920=28, 2.1/243=27, 4.3/235=27...(6) HG LEU 73 + HB2 LEU 373 OK 24 100 25 96 1.4-7.5 ~1895=20, 3.0/1900=15, ~1930=14, ~1894=14...(39) ?HB3 LEU 73 - HB2 LEU 373 poor 18 98 40 46 1.2-7.7 754/3.8=11, 754/1907=8, 8277/3.1=8, 1931/3.1=8...(10) HG LEU 73 -?HB3 LEU 373 poor 11 92 25 46 1.4-6.9 2.1/242=13, 2.1/243=13, 1936/752=7, 1910=6...(8) QD1 LEU 45 - HB2 LEU 373 far 0 63 0 - 8.3-17.9 QD1 LEU 89 - HB2 LEU 373 far 0 73 0 - 8.5-15.2 Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 4 out of 10 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 81 92 100 88 1.9-3.2 2.1/1910=31, 4.7/752=31, 1920=30, 4.1/235=29...(11) QD1 LEU 73 + HB2 LEU 373 OK 59 100 60 98 1.3-6.1 1895/1.8=32, 1930/3.1=25, 755/3.8=19, 1920=18...(43) QD1 LEU 73 +?HB3 LEU 373 OK 43 92 78 61 1.2-5.9 1920=13, 755/752=13, 2.1/243=13, 6.9/2679=9...(10) ?HB3 LEU 73 - HB2 LEU 373 poor 16 39 40 - 1.2-7.7 ?HB3 LEU 73 - HB2 LEU 73 poor 16 39 100 38 1.8-1.8 755/4.0=13, 237/2.9=8, 1915/3.0=8, 1777/3.1=7...(7) HB3 ARG 44 - HB2 LEU 373 far 0 93 0 - 5.6-15.5 HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 7.0-12.1 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 4 out of 4 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 1.9-3.2 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 78 89 100 87 1.9-3.1 4.7/752=34, 2.1/1910=33, 4.1/235=32, 2.1/1920=29...(10) QD2 LEU 73 +?HB3 LEU 373 OK 36 89 55 74 1.1-6.3 106/752=39, 2.1/242=14, 1930/1920=11, 6.9/2679=11...(11) QD2 LEU 73 + HB2 LEU 373 OK 32 99 33 99 1.4-7.3 106/3.8=60, 1930/3.1=29, 1894/1.8=25, ~1895=24...(42) 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 QB PRO 75 - HA PRO 375 far 0 100 0 - 5.7-9.9 HG3 PRO 40 - HA PRO 375 far 0 78 0 - 6.9-21.8 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 1 out of 10 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB ARG 70 - HA PRO 375 far 12 99 13 - 2.7-10.1 QB ARG 70 - HA PRO 75 far 0 99 0 - 4.3-9.5 QB GLU 76 - HA PRO 75 far 0 100 0 - 4.8-5.7 QG PRO 75 - HA PRO 375 far 0 100 0 - 4.9-9.7 QB GLU 76 - HA PRO 375 far 0 100 0 - 5.5-11.2 QB GLN 82 - HA PRO 75 far 0 96 0 - 6.1-8.6 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 6.9-11.3 HB2 GLU 81 - HA PRO 375 far 0 65 0 - 7.3-16.4 QB GLN 82 - HA PRO 375 far 0 96 0 - 8.9-15.7 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 PRO 75 - QB PRO 375 far 0 100 0 - 5.7-9.9 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 375 far 0 99 0 - 2.7-9.5 QB ARG 70 - QB PRO 75 far 0 99 0 - 3.2-8.7 QB GLU 76 - QB PRO 375 far 0 100 0 - 3.5-10.5 QB GLU 76 - QB PRO 75 far 0 100 0 - 3.6-5.0 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 5.2-10.7 QB GLN 82 - QB PRO 75 far 0 96 0 - 5.4-8.9 QG PRO 75 - QB PRO 375 far 0 100 0 - 5.9-9.8 QB GLN 82 - QB PRO 375 far 0 96 0 - 6.7-15.4 HB2 GLU 81 - QB PRO 375 far 0 65 0 - 8.1-15.3 Violated in 0 structures by 0.00 A. Peak 250 from c13no.peaks (4.19, 4.19, 58.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + HA GLU 76 OK 100 100 - 100 Peak 252 from c13no.peaks (1.99, 4.19, 58.83 ppm; 2.84 A): 1 out of 10 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 QG PRO 75 - HA GLU 376 far 0 100 0 - 3.6-12.0 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.0-4.5 QB ARG 70 - HA GLU 376 far 0 96 0 - 4.9-13.7 QB GLU 76 - HA GLU 376 far 0 100 0 - 5.8-12.1 QB ARG 70 - HA GLU 76 far 0 96 0 - 6.9-11.9 QB GLN 82 - HA GLU 76 far 0 99 0 - 7.9-11.5 HB2 GLU 81 - HA GLU 376 far 0 76 0 - 8.5-19.6 HB2 GLU 81 - HA GLU 76 far 0 76 0 - 8.8-15.0 QB GLN 82 - HA GLU 376 far 0 99 0 - 8.9-16.9 Violated in 0 structures by 0.00 A. Peak 258 from c13no.peaks (4.19, 1.99, 28.30 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 HA GLU 76 - QB GLU 376 far 0 100 0 - 5.8-12.1 HA GLU 67 - QB GLU 376 far 0 85 0 - 8.1-17.4 HA3 GLY 39 - QB GLU 76 far 0 87 0 - 8.7-20.4 HA GLU 67 - QB GLU 76 far 0 85 0 - 9.9-17.2 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 5 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 77 - HA VAL 377 far 0 100 0 - 6.2-13.3 HG3 GLU 81 - HA VAL 377 far 0 60 0 - 6.3-22.7 HB2 MET 83 - HA VAL 77 far 0 60 0 - 7.3-10.2 HB2 MET 83 - HA VAL 377 far 0 60 0 - 9.5-15.8 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 7 assignments used, quality = 0.95: * QG1 VAL 77 + HA VAL 77 OK 93 100 93 100 2.1-3.1 672=100, 2763/2.9=37, 2764/3.6=29, ~1737=20...(11) QG2 VAL 77 + HA VAL 77 OK 40 89 45 99 1.9-3.2 3.2=84, 2.1/672=63, 1737/2.9=36, 1738/3.6=25...(14) QG1 VAL 77 - HA VAL 377 far 0 100 0 - 4.4-9.4 QG2 VAL 77 - HA VAL 377 far 0 89 0 - 4.8-10.4 QD2 LEU 86 - HA VAL 77 far 0 95 0 - 8.2-12.7 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 7 assignments used, quality = 0.89: QG1 VAL 77 + HA VAL 77 OK 80 89 93 98 2.1-3.1 672=89, 2763/2.9=33, 2764/3.6=26, ~1737=20...(11) * QG2 VAL 77 + HA VAL 77 OK 45 100 45 99 1.9-3.2 3.2=84, 2.1/672=63, 1737/2.9=41, 1738/3.6=28...(14) QG1 VAL 77 - HA VAL 377 far 0 89 0 - 4.4-9.4 QG2 VAL 77 - HA VAL 377 far 0 100 0 - 4.8-10.4 QD2 LEU 86 - HA VAL 77 far 0 100 0 - 8.2-12.7 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 6 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.2-3.0 3.0=100 HA SER 79 - HB VAL 77 far 0 83 0 - 5.9-9.0 HA VAL 77 - HB VAL 377 far 0 100 0 - 6.2-13.3 HB2 SER 79 - HB VAL 77 far 0 83 0 - 6.3-10.0 HB2 SER 79 - HB VAL 377 far 0 83 0 - 6.9-19.0 HA SER 79 - HB VAL 377 far 0 83 0 - 6.9-18.6 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 8 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 QG1 VAL 77 - HB VAL 377 far 0 100 0 - 3.9-8.8 QG2 VAL 77 - HB VAL 377 far 0 89 0 - 4.9-9.6 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 6.3-11.1 QD2 LEU 86 - HB VAL 377 far 0 95 0 - 8.4-13.1 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 8 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 QG1 VAL 77 - HB VAL 377 far 0 89 0 - 3.9-8.8 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 4.9-9.6 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 6.3-11.1 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 8.4-13.1 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 2 out of 12 assignments used, quality = 0.97: * HG2 ARG 78 + HA ARG 78 OK 96 100 98 98 2.3-3.6 3.8=82, 2830/3.6=35, 3.0/273=35, ~2831=26...(10) QE MET 83 + HA ARG 78 OK 24 100 25 98 3.3-4.5 1645/3.0=64, 1647/2.9=55, 1034/3.6=46, 277/3.0=22...(13) QD LYS 80 - HA ARG 78 far 0 65 0 - 4.6-7.6 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 5.9-11.3 QD LYS 80 - HA ARG 378 far 0 65 0 - 6.1-18.9 HB3 ARG 74 - HA ARG 378 far 0 60 0 - 6.5-16.5 QB LEU 84 - HA ARG 378 far 0 95 0 - 8.6-15.1 QB LEU 84 - HA ARG 78 far 0 95 0 - 8.6-11.5 HG2 ARG 78 - HA ARG 378 far 0 100 0 - 9.0-17.9 QE MET 83 - HA ARG 378 far 0 100 0 - 9.1-11.7 HG2 ARG 70 - HA ARG 378 far 0 73 0 - 9.3-17.2 Violated in 0 structures by 0.00 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 1.9-4.8 5.4=72, 3.0/272=69, 2835/2.9=56, 2839/3.6=50...(10) HE2 LYS 80 - HA ARG 78 far 7 87 8 - 4.7-7.2 HE2 LYS 80 - HA ARG 378 far 0 87 0 - 8.2-20.4 HD2 ARG 78 - HA ARG 378 far 0 100 0 - 9.6-18.4 Violated in 0 structures by 0.00 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-4.9 5.4=100 HB3 TRP 72 - HA ARG 378 far 0 98 0 - 6.9-19.0 HD3 ARG 78 - HA ARG 378 far 0 100 0 - 8.0-19.1 HB2 ASP 37 - HA ARG 378 far 0 83 0 - 8.7-26.7 HB3 TRP 72 - HA ARG 78 far 0 98 0 - 9.3-17.8 Violated in 0 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 276 from c13no.peaks (1.70, 1.70, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 Peak 277 from c13no.peaks (1.77, 1.70, 32.61 ppm; 3.95 A): 2 out of 15 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 QE MET 83 + HB2 ARG 78 OK 84 100 85 100 2.5-4.3 1645/1.8=94, 1647/4.1=49, 1642/3.5=42, 1034/4.6=42...(13) QD LYS 80 - HB2 ARG 378 far 0 65 0 - 5.6-19.3 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 5.6-8.2 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 6.0-12.6 HB3 ARG 74 - HB2 ARG 378 far 0 60 0 - 6.7-17.2 QB LEU 84 - HB2 ARG 378 far 0 95 0 - 7.5-14.8 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 7.7-10.7 QE MET 83 - HB2 ARG 378 far 0 100 0 - 8.1-12.0 HG2 ARG 70 - HB2 ARG 378 far 0 73 0 - 9.5-17.4 HB3 GLU 41 - HB2 ARG 378 far 0 65 0 - 9.6-23.9 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 9.6-15.4 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 10.0-16.9 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 2.0-3.7 3.5=100 HE2 LYS 80 - HB2 ARG 78 far 2 87 3 - 5.2-7.4 HE2 LYS 80 - HB2 ARG 378 far 0 87 0 - 8.5-21.0 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.1-3.9 3.5=100 HB3 TRP 72 - HB2 ARG 378 far 0 98 0 - 6.2-19.3 HB2 ASP 37 - HB2 ARG 378 far 0 83 0 - 7.3-27.5 HB3 TRP 72 - HB2 ARG 78 far 0 98 0 - 8.0-18.1 HD3 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.0-18.6 HB2 ASP 37 - HB2 ARG 78 far 0 83 0 - 9.6-26.4 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 2.2-2.9 3.0=100 QB ARG 66 - HA LYS 80 far 0 96 0 - 5.5-13.9 QB ARG 66 - HA LYS 380 far 0 96 0 - 5.6-14.8 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.98 A increased from 3.75 A): 1 out of 4 assignments used, quality = 0.98: * HG2 LYS 80 + HA LYS 80 OK 98 100 98 100 2.0-4.0 3.7=100 QB ALA 43 - HA LYS 380 far 0 95 0 - 9.2-17.2 Violated in 2 structures by 0.01 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.70 A): 1 out of 11 assignments used, quality = 0.94: * QD LYS 80 + HA LYS 80 OK 94 100 95 99 1.8-3.8 741=61, 1040/2.9=44, 2.5/285=42, 2.5/731=40...(13) QB LEU 84 - HA LYS 80 far 5 93 5 - 3.1-7.0 HG2 ARG 70 - HA LYS 380 far 0 100 0 - 4.1-15.9 HG2 ARG 70 - HA LYS 80 far 0 100 0 - 4.2-13.5 HG2 ARG 78 - HA LYS 380 far 0 65 0 - 6.0-19.4 QB LEU 84 - HA LYS 380 far 0 93 0 - 6.2-10.8 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 8.1-9.3 HB2 LEU 86 - HA LYS 380 far 0 76 0 - 9.7-18.9 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 9.8-13.5 Violated in 2 structures by 0.01 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.9-3.7 727=100, 2.5/284=89, 1.8/731=76, 2868/3.0=74...(14) HD2 ARG 78 - HA LYS 380 far 4 87 5 - 4.4-20.1 HD2 ARG 66 - HA LYS 380 far 0 99 0 - 5.7-18.9 HD2 ARG 66 - HA LYS 80 far 0 99 0 - 8.3-17.2 HD2 ARG 78 - HA LYS 80 far 0 87 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 6.1-9.6 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 6.7-17.1 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 7.4-13.6 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 7.8-16.8 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 5 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 43 - HB2 LYS 380 far 0 95 0 - 8.9-18.8 QB ALA 43 - HB2 LYS 80 far 0 95 0 - 9.8-18.5 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.57 A increased from 3.17 A): 1 out of 10 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-3.5 3.3=100 QB LEU 84 - HB2 LYS 80 far 2 93 3 - 3.2-7.8 HG2 ARG 70 - HB2 LYS 380 far 0 100 0 - 3.9-17.9 HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 4.3-16.0 HG2 ARG 78 - HB2 LYS 380 far 0 65 0 - 4.4-21.6 QB LEU 84 - HB2 LYS 380 far 0 93 0 - 7.4-12.1 HB2 LEU 86 - HB2 LYS 380 far 0 76 0 - 9.1-20.0 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-4.2 4.8=100 HD2 ARG 78 - HB2 LYS 380 far 11 87 13 - 3.8-22.4 HD2 ARG 66 - HB2 LYS 380 far 2 99 3 - 4.7-19.7 HD2 ARG 66 - HB2 LYS 80 far 0 99 0 - 7.3-17.3 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 10.0-12.2 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 10 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 QG PRO 75 - HA GLU 81 far 0 65 0 - 4.4-11.4 QB GLN 82 - HA GLU 81 far 0 92 0 - 4.8-5.4 QB GLN 82 - HA GLU 381 far 0 92 0 - 6.2-14.4 QG PRO 75 - HA GLU 381 far 0 65 0 - 7.7-14.2 QB GLU 76 - HA GLU 81 far 0 76 0 - 8.1-13.5 HB2 GLU 81 - HA GLU 381 far 0 100 0 - 8.6-14.2 QB GLU 76 - HA GLU 381 far 0 76 0 - 8.8-16.1 HG LEU 68 - HA GLU 381 far 0 68 0 - 9.7-19.1 HB2 GLU 113 - HA GLU 381 far 0 100 0 - 9.9-18.5 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.15 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-2.6 3.0=100 HB2 ARG 74 - HA GLU 81 far 0 87 0 - 3.9-14.0 HB2 ARG 74 - HA GLU 381 far 0 87 0 - 6.5-15.6 HB2 LEU 65 - HA GLU 381 far 0 99 0 - 7.4-17.3 HB3 GLU 81 - HA GLU 381 far 0 100 0 - 8.5-14.2 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 9.5-20.2 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.73 A): 1 out of 7 assignments used, quality = 0.97: * HG2 GLU 81 + HA GLU 81 OK 97 100 98 100 3.5-3.8 3.8=91, 1052/3.0=57, ~1051=36, 2911/3.6=34...(11) HG2 GLU 85 - HA GLU 81 far 0 65 0 - 3.9-7.0 QG GLN 82 - HA GLU 81 far 0 63 0 - 4.8-6.5 QG GLN 82 - HA GLU 381 far 0 63 0 - 5.2-15.7 HG2 GLU 85 - HA GLU 381 far 0 65 0 - 6.3-14.7 HG2 GLU 76 - HA GLU 381 far 0 57 0 - 8.9-18.9 HG2 GLU 76 - HA GLU 81 far 0 57 0 - 9.5-14.5 Violated in 1 structures by 0.01 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 21 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 HD2 PRO 97 - HB3 GLU 60 far 6 86 8 - 3.2-18.9 HA2 GLY 110 - HB2 GLU 413 far 1 57 3 - 2.1-13.3 HD3 PRO 112 - HB2 GLU 413 far 1 37 3 - 3.0-9.9 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 4.3-7.0 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.2-7.1 QA GLY 128 - HB2 GLU 113 far 0 66 0 - 5.2-26.6 HD3 PRO 58 - HB3 GLU 360 far 0 81 0 - 5.4-12.7 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 6.2-10.6 HD3 PRO 98 - HB3 GLU 60 far 0 97 0 - 6.9-24.0 HD2 PRO 97 - HB3 GLU 360 far 0 86 0 - 7.6-10.7 QA GLY 128 - HB3 GLU 360 far 0 96 0 - 7.8-26.1 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 7.9-10.1 QA GLY 128 - HB2 GLU 413 far 0 66 0 - 8.0-30.5 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 8.2-16.9 HA GLU 81 - HB2 GLU 381 far 0 100 0 - 8.6-14.2 HA GLU 54 - HB3 GLU 360 far 0 97 0 - 8.8-18.2 HA ARG 48 - HB3 GLU 360 far 0 97 0 - 9.7-18.0 HA2 GLY 110 - HB2 GLU 81 far 0 93 0 - 9.9-21.7 HA GLU 81 - HB2 GLU 413 far 0 67 0 - 9.9-18.5 HD3 PRO 112 - HB2 GLU 381 far 0 65 0 - 10.0-16.0 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 25 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB2 GLU 413 far 1 47 3 - 2.5-7.0 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 4.5-15.8 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 5.0-12.9 HB2 ARG 74 - HB2 GLU 81 far 0 87 0 - 5.5-16.0 HB2 LEU 93 - HB2 GLU 413 far 0 63 0 - 6.4-13.2 HB2 ARG 74 - HB2 GLU 381 far 0 87 0 - 6.7-17.7 HB3 GLN 101 - HB3 GLU 60 far 0 92 0 - 6.9-21.2 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.0-10.7 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 7.6-17.1 HB2 LEU 65 - HB2 GLU 381 far 0 99 0 - 8.0-19.4 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 8.3-17.8 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 8.4-15.5 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 8.4-21.1 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 8.4-11.7 HB2 LEU 93 - HB3 GLU 60 far 0 94 0 - 8.7-18.5 HB3 GLU 81 - HB2 GLU 413 far 0 67 0 - 8.8-17.6 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 8.9-14.3 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 9.4-13.3 HB2 LEU 93 - HB3 GLU 360 far 0 94 0 - 9.6-14.6 HB VAL 104 - HB3 GLU 60 far 0 63 0 - 9.7-20.5 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 9.7-16.0 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 9.9-16.8 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 3.00 A increased from 2.82 A): 2 out of 23 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLU 60 + HB3 GLU 60 OK 92 92 100 100 2.2-3.0 3.0=99, 138/1.8=65, 2227/3.0=37, 2231/2233=24...(12) HG2 GLU 114 - HB2 GLU 413 far 5 37 13 - 2.8-12.6 HB2 PRO 58 - HB3 GLU 360 far 0 68 0 - 3.2-12.9 QG GLN 82 - HB2 GLU 381 far 0 63 0 - 3.8-17.8 QG GLN 82 - HB2 GLU 81 far 0 63 0 - 3.8-7.4 HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 4.1-8.1 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 4.3-8.3 HG2 GLU 60 - HB3 GLU 360 far 0 92 0 - 5.3-11.4 HG2 GLU 85 - HB2 GLU 381 far 0 65 0 - 5.4-16.8 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 6.2-7.2 HB2 PRO 58 - HB2 GLU 413 far 0 42 0 - 7.5-13.6 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 7.7-16.3 QG GLN 105 - HB2 GLU 413 far 0 53 0 - 8.2-16.1 HG2 GLU 76 - HB2 GLU 381 far 0 57 0 - 8.4-21.0 QG GLN 107 - HB2 GLU 413 far 0 47 0 - 8.5-18.4 HG2 GLU 85 - HB2 GLU 413 far 0 37 0 - 8.9-18.5 HG2 GLU 81 - HB2 GLU 113 far 0 67 0 - 9.1-20.5 QG GLN 107 - HB2 GLU 113 far 0 47 0 - 9.1-13.8 QG GLN 82 - HB2 GLU 113 far 0 35 0 - 9.3-17.8 QG GLN 105 - HB2 GLU 113 far 0 53 0 - 9.7-14.4 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 9.8-13.2 HG2 GLU 81 - HB2 GLU 381 far 0 100 0 - 9.9-16.8 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 18 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-2.6 3.0=100 HA2 GLY 110 - HB3 GLU 413 far 1 40 3 - 3.5-13.7 HA GLU 81 - HB2 ARG 74 far 0 86 0 - 3.9-14.0 QA GLY 128 - HB3 GLU 113 far 0 46 0 - 4.5-25.6 HD3 PRO 112 - HB3 GLU 413 far 0 25 0 - 4.5-10.0 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 5.2-7.5 HA GLU 81 - HB2 ARG 374 far 0 86 0 - 6.5-15.6 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 6.6-15.2 QA GLY 128 - HB3 GLU 413 far 0 46 0 - 6.9-29.8 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 7.6-11.8 HD3 PRO 112 - HB3 GLU 381 far 0 65 0 - 8.4-15.3 HA GLU 81 - HB3 GLU 381 far 0 100 0 - 8.5-14.2 HD2 PRO 40 - HB2 ARG 374 far 0 79 0 - 8.7-21.6 HA2 GLY 110 - HB3 GLU 81 far 0 93 0 - 8.8-20.1 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 9.5-20.2 HD3 PRO 58 - HB3 GLU 113 far 0 36 0 - 9.5-15.4 HD3 PRO 58 - HB3 GLU 413 far 0 36 0 - 9.5-15.6 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 9.8-16.3 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 27 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB2 PRO 109 - HB3 GLU 413 far 1 30 5 - 2.3-13.5 QG PRO 75 - HB2 ARG 374 far 1 50 3 - 2.3-9.4 HB2 GLU 113 - HB3 GLU 413 far 1 47 3 - 2.5-7.0 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 3.7-8.0 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 4.3-6.1 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 4.4-13.4 QB GLU 76 - HB2 ARG 374 far 0 59 0 - 4.4-12.6 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.7-5.7 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 5.1-9.8 HG LEU 93 - HB3 GLU 413 far 0 37 0 - 5.3-13.2 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.5-16.0 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 5.7-16.0 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 6.2-14.7 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 6.5-13.4 HB2 GLU 81 - HB2 ARG 374 far 0 86 0 - 6.7-17.7 QB GLN 82 - HB2 ARG 374 far 0 74 0 - 7.5-15.6 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 8.3-17.8 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 8.4-21.1 HB2 GLU 113 - HB3 GLU 381 far 0 100 0 - 8.8-17.6 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 9.4-16.2 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 9.7-16.0 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 9.9-19.8 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 9.9-16.8 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 9.9-14.9 QB GLU 76 - HB3 GLU 381 far 0 76 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100 HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100 Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A): 1 out of 24 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 GLU 76 - HB2 ARG 74 far 2 43 5 - 2.2-7.5 HG2 GLU 114 - HB3 GLU 413 far 2 25 8 - 2.4-12.8 HG2 GLU 85 - HB3 GLU 81 far 2 65 3 - 2.6-7.0 HG2 GLU 76 - HB2 ARG 374 far 0 43 0 - 3.8-11.9 QG GLN 82 - HB3 GLU 381 far 0 63 0 - 4.0-17.1 QG GLN 82 - HB3 GLU 81 far 0 63 0 - 4.6-6.7 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 4.9-8.2 HG2 GLU 85 - HB3 GLU 381 far 0 65 0 - 4.9-16.0 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 6.4-15.3 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 6.4-13.9 HG2 GLU 81 - HB2 ARG 74 far 0 86 0 - 6.7-15.8 QG GLN 105 - HB3 GLU 413 far 0 37 0 - 6.9-16.4 HG2 GLU 85 - HB2 ARG 74 far 0 50 0 - 7.2-16.1 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 7.2-17.9 QG GLN 107 - HB3 GLU 413 far 0 32 0 - 7.4-18.6 QG GLN 107 - HB3 GLU 113 far 0 32 0 - 7.7-14.0 QG GLN 82 - HB2 ARG 374 far 0 48 0 - 8.0-17.2 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 8.2-12.9 QG GLN 82 - HB3 GLU 113 far 0 23 0 - 8.9-18.8 HG2 GLU 81 - HB3 GLU 113 far 0 47 0 - 9.0-22.2 HG2 GLU 81 - HB2 ARG 374 far 0 86 0 - 9.3-18.3 HG2 GLU 85 - HB3 GLU 413 far 0 25 0 - 9.7-19.3 QG GLN 105 - HB3 GLU 113 far 0 37 0 - 9.8-14.5 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): 1 out of 26 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.3-2.5 2.5=100 HG LEU 93 - HA LEU 389 far 8 82 10 - 2.1-11.2 QG PRO 75 - HA GLN 371 far 7 53 13 - 2.2-11.8 QG PRO 75 - HA GLN 71 far 5 53 10 - 1.7-10.7 QB ARG 70 - HA GLN 371 far 3 43 8 - 2.6-11.5 QB ARG 70 - HA GLN 71 far 1 43 3 - 3.5-4.6 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 3.9-5.8 QB GLU 76 - HA GLN 71 far 0 56 0 - 3.9-11.8 HG LEU 93 - HA LEU 89 far 0 82 0 - 4.6-8.7 HB2 GLU 113 - HA LEU 389 far 0 66 0 - 4.7-13.1 QB GLU 76 - HA GLN 371 far 0 56 0 - 4.7-13.0 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 6.2-11.2 HB2 GLU 81 - HA GLN 382 far 0 92 0 - 6.5-17.2 QB ARG 70 - HA GLN 382 far 0 83 0 - 6.9-15.1 QG PRO 75 - HA GLN 382 far 0 96 0 - 7.3-16.3 QG PRO 75 - HA GLN 82 far 0 96 0 - 7.8-13.1 HB2 PRO 109 - HA LEU 389 far 0 79 0 - 8.0-13.9 QB ARG 70 - HA GLN 82 far 0 83 0 - 8.0-15.2 HB2 GLU 81 - HA GLN 71 far 0 49 0 - 8.2-19.0 QB GLN 82 - HA GLN 371 far 0 59 0 - 8.3-18.7 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 8.4-12.4 HB2 GLU 81 - HA GLN 371 far 0 49 0 - 8.9-19.7 QB ARG 70 - HA LEU 389 far 0 62 0 - 9.6-16.3 QB GLN 82 - HA GLN 382 far 0 100 0 - 9.7-14.7 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 9.8-18.0 HB2 GLU 81 - HA LEU 389 far 0 71 0 - 9.9-18.9 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 2 out of 18 assignments used, quality = 0.95: * QG GLN 82 + HA GLN 82 OK 91 100 100 91 2.0-2.8 3.3=87, 1056/3.0=30, ~1354=5 HG3 GLN 71 + HA GLN 71 OK 42 59 80 90 2.3-3.7 3.9=52, 1.8/1355=36, 272/2.9=30, ~271=23...(6) HG2 GLU 113 - HA LEU 389 far 2 62 3 - 3.1-12.5 HG3 GLN 71 - HA GLN 371 far 1 59 3 - 2.9-14.8 QB GLU 90 - HA LEU 389 far 1 49 3 - 3.2-7.8 HG2 GLU 81 - HA GLN 82 far 0 63 0 - 3.3-5.1 QB GLU 90 - HA LEU 89 far 0 49 0 - 4.3-5.1 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 5.6-11.3 HG3 GLN 59 - HA LEU 89 far 0 82 0 - 6.4-15.4 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 7.7-20.0 QB GLU 90 - HA GLN 382 far 0 68 0 - 7.8-16.6 QB GLU 90 - HA GLN 82 far 0 68 0 - 7.8-16.0 QG GLN 82 - HA GLN 382 far 0 100 0 - 8.2-16.0 HG2 GLU 81 - HA GLN 382 far 0 63 0 - 8.7-17.6 HG3 GLN 59 - HA LEU 389 far 0 82 0 - 8.9-12.7 HG2 GLU 81 - HA GLN 371 far 0 30 0 - 9.0-20.7 QB GLU 90 - HA GLN 71 far 0 33 0 - 9.9-17.3 QG GLN 82 - HA GLN 371 far 0 59 0 - 10.0-19.9 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 3 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.3-2.5 2.5=100 HA GLN 71 - QB GLN 382 far 0 68 0 - 8.3-18.7 HA GLN 82 - QB GLN 382 far 0 100 0 - 9.7-14.7 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 2.0-2.1 2.1=100 HG2 GLU 81 - QB GLN 82 far 11 63 18 - 3.0-4.8 HG2 GLU 81 - QB GLN 382 far 0 63 0 - 7.7-17.1 QG GLN 82 - QB GLN 382 far 0 100 0 - 8.4-14.7 QB GLU 90 - QB GLN 82 far 0 68 0 - 8.6-14.4 QB GLU 90 - QB GLN 382 far 0 68 0 - 8.7-15.5 HG2 GLU 113 - QB GLN 82 far 0 83 0 - 8.7-20.0 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 8 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 81 - HA MET 383 far 0 100 0 - 4.5-17.4 HG3 GLU 41 - HA MET 383 far 0 68 0 - 4.7-23.8 HB VAL 77 - HA MET 83 far 0 60 0 - 6.9-11.5 HG3 GLU 81 - HA MET 83 far 0 100 0 - 7.1-8.8 HB2 MET 83 - HA MET 383 far 0 100 0 - 7.1-11.4 HB VAL 77 - HA MET 383 far 0 60 0 - 8.4-17.1 HG3 GLU 41 - HA MET 83 far 0 68 0 - 9.9-22.7 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 = 0.95: * HG2 MET 83 + HA MET 83 OK 95 100 95 100 2.1-4.0 3.8=100 HB2 CYS 69 - HA MET 383 far 0 99 0 - 6.6-14.3 HB2 CYS 69 - HA MET 83 far 0 99 0 - 6.9-13.9 HD3 ARG 44 - HA MET 383 far 0 95 0 - 7.4-20.1 HG2 MET 83 - HA MET 383 far 0 100 0 - 8.3-12.6 HD3 ARG 44 - HA MET 83 far 0 95 0 - 9.2-17.6 Violated in 2 structures by 0.01 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.3-3.0 3.0=100 HA MET 83 - HB2 MET 383 far 0 100 0 - 7.1-11.4 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 2.9=100 HG2 MET 83 - HB2 MET 383 far 0 100 0 - 5.4-11.3 HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 6.2-13.9 HD3 ARG 44 - HB2 MET 383 far 0 95 0 - 7.4-19.6 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 7.9-12.4 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 8.4-17.4 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 18 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.1-2.2 2.5=100 QB LEU 84 - HA LEU 384 poor 11 100 25 46 1.8-6.2 3117/3123=10, 319=10, 3117/3123=8, 3114/3124=7...(10) HG2 ARG 70 - HA LEU 84 far 0 97 0 - 3.6-11.8 HG2 ARG 70 - HA LEU 384 far 0 97 0 - 4.2-11.5 QE MET 83 - HA LEU 84 far 0 87 0 - 4.6-6.0 HB2 LEU 86 - HA LEU 384 far 0 98 0 - 4.8-11.0 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 5.1-6.8 QE MET 83 - HA LEU 384 far 0 87 0 - 6.3-9.3 QD LYS 80 - HA LEU 84 far 0 93 0 - 7.0-9.8 HG LEU 89 - HA LEU 384 far 0 73 0 - 7.7-13.6 HG LEU 89 - HA LEU 84 far 0 73 0 - 7.9-12.1 QD LYS 80 - HA LEU 384 far 0 93 0 - 8.6-13.3 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 8.8-12.3 HB2 LEU 62 - HA LEU 384 far 0 100 0 - 9.1-16.2 HB2 LEU 45 - HA LEU 384 far 0 100 0 - 9.4-20.3 HG2 ARG 78 - HA LEU 384 far 0 95 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.92 A increased from 3.30 A): 2 out of 13 assignments used, quality = 0.96: HG LEU 87 + HA LEU 84 OK 82 97 85 100 1.6-4.5 2.1/3123=59, 3128=49, 2.1/3124=40, 3099/383=34...(18) * HG LEU 84 + HA LEU 84 OK 75 100 75 100 3.1-4.2 3.7=100 HG LEU 87 - HA LEU 384 far 15 97 15 - 2.1-6.5 HG LEU 84 - HA LEU 384 far 10 100 10 - 3.3-8.5 HG LEU 86 - HA LEU 84 far 5 95 5 - 3.5-6.3 HG LEU 86 - HA LEU 384 far 5 95 5 - 3.6-9.7 HB3 GLU 41 - HA LEU 384 far 0 76 0 - 5.0-17.9 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 5.2-11.5 HB3 ARG 74 - HA LEU 384 far 0 81 0 - 6.3-13.5 HG3 PRO 112 - HA LEU 384 far 0 100 0 - 6.5-13.3 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 6.8-12.2 HG2 GLN 91 - HA LEU 384 far 0 85 0 - 8.9-15.9 HB3 GLU 41 - HA LEU 84 far 0 76 0 - 9.5-16.1 Violated in 0 structures by 0.00 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 2 out of 10 assignments used, quality = 0.99: QD1 LEU 87 + HA LEU 84 OK 92 100 95 97 1.0-3.0 3123=55, 3117/2.5=33, 2.1/3124=24, 2.1/3128=24...(22) * QD1 LEU 84 + HA LEU 84 OK 80 100 83 97 2.1-3.8 816=81, 1080/3.0=45, 3024/3.6=22, ~3022=20...(14) QD1 LEU 87 - HA LEU 384 poor 20 100 28 72 2.4-5.9 3123=21, 3117/2.5=18, 2.1/3124=16, 8270/1923=11...(13) QD1 LEU 84 - HA LEU 384 far 10 100 10 - 2.0-5.9 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 5.4-11.0 QD2 LEU 89 - HA LEU 384 far 0 100 0 - 5.6-11.9 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 6.1-11.0 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.2 2.5=100 HA LEU 84 - QB LEU 384 poor 13 100 25 51 1.8-6.2 3123/3117=11, 316=10, 3124/3114=8, 3123/3117=8...(11) HA LYS 80 - QB LEU 84 far 2 65 3 - 3.1-7.0 HA LYS 80 - QB LEU 384 far 0 65 0 - 6.2-10.8 HA LEU 62 - QB LEU 384 far 0 87 0 - 7.0-12.6 HA LEU 62 - QB LEU 84 far 0 87 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.58 A increased from 2.43 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 87 - QB LEU 84 poor 17 97 23 78 1.8-5.0 2.1/3117=25, 2.1/3114=16, 3128/2.5=14, ~3123=11...(16) HG LEU 86 - QB LEU 384 far 9 95 10 - 1.5-10.3 HG LEU 87 - QB LEU 384 far 5 97 5 - 1.9-6.1 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 3.9-10.7 HG LEU 84 - QB LEU 384 far 0 100 0 - 4.3-7.7 HB3 ARG 74 - QB LEU 384 far 0 81 0 - 4.6-11.6 HG LEU 86 - QB LEU 84 far 0 95 0 - 4.8-7.6 HG3 PRO 112 - QB LEU 384 far 0 100 0 - 6.0-12.3 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 6.1-11.5 HB3 GLU 41 - QB LEU 384 far 0 76 0 - 6.6-14.9 HG2 GLN 91 - QB LEU 384 far 0 85 0 - 9.0-15.0 Violated in 0 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 1.9-2.4 2.3=100 QD1 LEU 87 + QB LEU 84 OK 67 100 70 96 1.4-4.4 3117=46, 3123/2.5=32, 2.1/3114=23, 3097/3.1=17...(23) QD1 LEU 87 + QB LEU 384 OK 42 100 53 79 1.3-5.6 3049/2998=29, 3117=25, 2.1/3114=17, 3123/2.5=13...(14) QD1 LEU 84 - QB LEU 384 far 15 100 15 - 1.9-5.3 ?HB3 LEU 73 - QB LEU 84 far 2 95 3 - 2.9-7.5 QD1 LEU 65 - QB LEU 384 far 0 93 0 - 4.9-9.8 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 5.1-10.4 QD2 LEU 89 - QB LEU 384 far 0 100 0 - 5.5-11.5 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 6.3-9.8 Violated in 0 structures by 0.00 A. Peak 323 from c13no.peaks (4.07, 4.07, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 85 + HA GLU 85 OK 100 100 - 100 Peak 324 from c13no.peaks (2.12, 4.07, 59.70 ppm; 3.33 A): 1 out of 17 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.1-2.2 2.5=100 QG GLU 90 - HA GLU 385 far 2 89 3 - 2.5-13.9 HB2 PRO 112 - HA GLU 85 far 2 71 3 - 3.1-10.7 QG GLU 90 - HA GLU 85 far 0 89 0 - 5.3-12.5 QB GLU 85 - HA GLU 385 far 0 100 0 - 5.4-10.9 HB2 PRO 112 - HA GLU 385 far 0 71 0 - 5.9-12.1 HG3 MET 83 - HA GLU 85 far 0 65 0 - 6.5-8.6 HG3 MET 83 - HA GLU 385 far 0 65 0 - 7.0-14.1 QB GLU 67 - HA GLU 385 far 0 100 0 - 7.6-14.6 QB GLN 71 - HA GLU 385 far 0 87 0 - 7.9-16.4 HG3 PRO 40 - HA GLU 385 far 0 96 0 - 8.5-21.7 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 8.9-18.1 QB GLU 67 - HA GLU 85 far 0 100 0 - 9.2-16.2 QB GLN 59 - HA GLU 385 far 0 95 0 - 9.5-17.6 HG2 PRO 109 - HA GLU 385 far 0 89 0 - 9.5-19.5 QB GLU 114 - HA GLU 385 far 0 98 0 - 9.8-15.9 HG3 PRO 40 - HA GLU 85 far 0 96 0 - 10.0-21.3 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.68 A increased from 3.27 A): 1 out of 9 assignments used, quality = 0.98: * HG3 GLU 85 + HA GLU 85 OK 98 100 100 98 3.1-3.7 1389=85, 3037/3.0=53, ~1085=35, ~3040=22...(7) HB2 LEU 89 - HA GLU 385 far 5 99 5 - 2.2-12.6 HB2 LEU 89 - HA GLU 85 far 5 99 5 - 3.0-10.5 HG3 GLU 85 - HA GLU 385 far 0 100 0 - 4.6-13.1 HG2 PRO 40 - HA GLU 385 far 0 99 0 - 8.1-20.7 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 8.7-16.6 HB2 GLN 64 - HA GLU 385 far 0 73 0 - 9.1-17.4 HG3 GLU 67 - HA GLU 385 far 0 100 0 - 9.3-16.4 HG2 PRO 40 - HA GLU 85 far 0 99 0 - 9.8-20.6 Violated in 3 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 0 out of 6 assignments used, quality = 0.00: * HG2 GLU 85 + HA GLU 85 far 3 100 3 - 2.8-4.2 HG2 GLU 85 + HA GLU 385 far 0 100 0 - 3.7-12.9 HG2 GLU 81 + HA GLU 85 far 0 65 0 - 5.3-8.7 HG2 GLU 67 + HA GLU 385 far 0 90 0 - 9.2-16.8 HG2 GLU 114 + HA GLU 85 far 0 100 0 - 9.8-16.1 HG2 GLU 67 + HA GLU 85 far 0 90 0 - 10.0-16.6 Violated in 19 structures by 0.69 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 ALA 63 - QB GLU 385 far 0 63 0 - 4.9-15.7 HA GLU 85 - QB GLU 385 far 0 100 0 - 5.4-10.9 HA ALA 63 - QB GLU 85 far 0 63 0 - 6.5-15.5 HA GLU 114 - QB GLU 85 far 0 93 0 - 9.7-15.0 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 7 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 far 0 65 0 - 3.9-6.4 HG2 GLU 85 - QB GLU 385 far 0 100 0 - 4.7-12.1 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 8.0-14.9 HG2 GLU 81 - QB GLU 385 far 0 65 0 - 8.2-15.1 QG GLN 105 - QB GLU 385 far 0 97 0 - 9.2-20.1 HG2 GLU 67 - QB GLU 385 far 0 90 0 - 9.5-16.6 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): 1 out of 19 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-2.7 2.9=100 HG3 ARG 103 - HA ARG 103 far 2 49 5 - 2.7-3.8 QB LEU 84 - HA LEU 386 far 0 98 0 - 4.4-9.9 HB2 LEU 86 - HA LEU 386 far 0 100 0 - 4.6-11.4 QB LEU 84 - HA LEU 86 far 0 98 0 - 5.8-7.0 HB2 LEU 62 - HA LEU 386 far 0 96 0 - 6.3-15.7 HG2 ARG 70 - HA LEU 386 far 0 83 0 - 7.1-16.1 HG2 ARG 70 - HA LEU 86 far 0 83 0 - 7.3-15.9 HB2 LEU 62 - HA LEU 86 far 0 96 0 - 8.0-16.1 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 8.2-12.5 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 8.5-11.8 HB2 LEU 45 - HA LEU 386 far 0 98 0 - 8.6-23.2 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 8.8-13.2 QE MET 83 - HA LEU 86 far 0 98 0 - 8.9-10.5 QB ARG 48 - HA LEU 386 far 0 87 0 - 9.1-17.9 HG3 ARG 123 - HA ARG 403 far 0 62 0 - 9.6-26.3 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.27 A): 1 out of 17 assignments used, quality = 0.36: HG2 ARG 103 + HA ARG 103 OK 36 38 95 99 2.4-3.6 830=74, 235/3.0=53, 1.8/3544=53, 2.5/3552=44...(14) HG3 PRO 112 - HA LEU 86 far 9 90 10 - 1.8-11.8 HG3 PRO 112 - HA LEU 386 far 5 90 5 - 2.7-12.0 ! HG LEU 86 - HA LEU 86 far 0 100 0 - 3.6-4.3 HB3 GLU 41 - HA LEU 386 far 0 97 0 - 3.7-21.8 HG LEU 86 - HA LEU 386 far 0 100 0 - 4.3-11.1 HG LEU 87 - HA LEU 86 far 0 100 0 - 4.6-7.2 HG LEU 87 - HA LEU 386 far 0 100 0 - 5.0-10.7 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 5.6-15.2 HB ILE 100 - HA ARG 103 far 0 65 0 - 5.7-7.8 HB3 ARG 124 - HA ARG 403 far 0 67 0 - 5.9-30.5 HG LEU 84 - HA LEU 386 far 0 95 0 - 7.0-13.5 HB3 GLU 41 - HA LEU 86 far 0 97 0 - 7.3-19.2 HG LEU 84 - HA LEU 86 far 0 95 0 - 7.9-9.9 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 7.9-12.5 HG2 ARG 123 - HA ARG 403 far 0 57 0 - 8.0-26.1 QB ARG 48 - HA LEU 386 far 0 76 0 - 9.1-17.9 Violated in 2 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 3.0-4.1 4.0=100 QD1 LEU 86 - HA LEU 386 far 0 100 0 - 5.1-10.7 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.49 A increased from 3.10 A): 1 out of 18 assignments used, quality = 0.95: * QD2 LEU 86 + HA LEU 86 OK 95 100 95 100 3.1-3.5 827=92, 3077/3.0=52, 1105/3.6=34, ~1095=30...(11) QD1 LEU 122 - HA ARG 103 poor 18 49 38 - 2.2-5.8 QG1 VAL 88 - HA LEU 386 far 4 89 5 - 3.3-10.3 QD2 LEU 122 - HA ARG 103 far 4 47 8 - 2.8-6.1 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 4.1-6.8 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.3-4.7 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 4.8-7.3 QD2 LEU 86 - HA LEU 386 far 0 100 0 - 5.0-9.2 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 5.9-8.7 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 6.3-8.4 QD2 LEU 118 - HA ARG 403 far 0 42 0 - 7.0-13.1 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 8.7-14.6 QQG VAL 104 - HA ARG 403 far 0 54 0 - 9.1-11.7 QD1 LEU 122 - HA ARG 403 far 0 49 0 - 9.4-17.5 QG2 ILE 100 - HA ARG 403 far 0 64 0 - 9.5-17.7 QQG VAL 104 - HA LEU 386 far 0 87 0 - 9.5-15.7 Violated in 1 structures by 0.00 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 2.2-2.7 2.9=100 HA LEU 86 - HB2 LEU 386 far 0 100 0 - 4.6-11.4 HA3 GLY 39 - HB2 LEU 386 far 0 81 0 - 7.6-27.5 HA GLU 67 - HB2 LEU 386 far 0 78 0 - 8.6-18.0 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 3.11 A increased from 2.76 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 41 - HB2 LEU 386 far 10 97 10 - 1.5-23.0 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 3.6-14.0 HG LEU 87 - HB2 LEU 386 far 0 100 0 - 4.4-11.7 HG3 PRO 112 - HB2 LEU 386 far 0 90 0 - 4.8-14.3 HG LEU 87 - HB2 LEU 86 far 0 100 0 - 5.2-7.7 HG LEU 84 - HB2 LEU 386 far 0 95 0 - 5.2-14.2 HB3 GLU 41 - HB2 LEU 86 far 0 97 0 - 5.6-18.4 HG LEU 86 - HB2 LEU 386 far 0 100 0 - 6.0-12.2 QB ARG 48 - HB2 LEU 386 far 0 76 0 - 7.2-19.6 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 8.1-10.6 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 9.7-17.3 Violated in 0 structures by 0.00 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 86 - HB2 LEU 386 far 0 100 0 - 5.3-10.2 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 8 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 QG1 VAL 88 - HB2 LEU 386 far 0 89 0 - 3.9-11.6 QD2 LEU 86 - HB2 LEU 386 far 0 100 0 - 4.5-9.6 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 4.9-8.2 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 7.7-14.1 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 + HA LEU 387 OK 64 100 65 99 1.8-7.0 350=37, 354/4.1=31, 1.8/835=30, 3.1/847=25...(23) HB VAL 88 - HA LEU 387 poor 20 100 20 - 2.1-9.7 HB VAL 88 - HA LEU 87 far 0 100 0 - 5.1-6.6 HG2 GLU 41 - HA LEU 387 far 0 97 0 - 5.6-20.2 HG2 GLU 41 - HA LEU 87 far 0 97 0 - 9.8-17.0 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.73 A increased from 3.51 A): 2 out of 15 assignments used, quality = 0.96: * HG LEU 87 + HA LEU 87 OK 95 100 95 100 2.1-3.9 3.7=100 HG LEU 87 + HA LEU 387 OK 29 100 33 89 0.9-7.4 3127/4.1=20, 2.1/847=19, 840=17, 3.0/350=16...(17) HG LEU 86 - HA LEU 87 far 5 100 5 - 3.4-5.9 HB3 GLU 41 - HA LEU 387 far 2 95 3 - 2.7-17.5 HG2 GLN 91 - HA LEU 387 far 0 60 0 - 4.0-12.9 HG LEU 86 - HA LEU 387 far 0 100 0 - 4.6-9.7 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 4.8-12.5 HG LEU 84 - HA LEU 387 far 0 97 0 - 5.3-10.8 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 5.7-11.2 HG3 PRO 112 - HA LEU 387 far 0 95 0 - 5.7-13.2 HB3 GLU 41 - HA LEU 87 far 0 95 0 - 6.9-14.6 HG LEU 84 - HA LEU 87 far 0 97 0 - 7.3-8.9 QB ARG 48 - HA LEU 387 far 0 68 0 - 7.9-15.2 QB ARG 48 - HA LEU 87 far 0 68 0 - 8.2-14.2 HB3 ARG 74 - HA LEU 87 far 0 97 0 - 9.3-13.9 Violated in 1 structures by 0.02 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 1.6-3.8 4.0=88, 1104/2.9=64, 2.1/847=46, ~3100=30...(16) QD1 LEU 87 + HA LEU 387 OK 30 100 33 91 1.3-6.1 2.1/847=20, 353/2.9=19, 843=18, 3116/4.1=18...(17) QD2 LEU 89 - HA LEU 387 far 12 100 13 - 1.8-9.7 QD2 LEU 89 - HA LEU 87 far 5 100 5 - 3.1-8.1 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 4.1-8.6 QD1 LEU 65 - HA LEU 387 far 0 93 0 - 4.3-8.8 QD1 LEU 65 - HA LEU 87 far 0 93 0 - 4.4-8.6 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 5.3-7.3 QD2 LEU 45 - HA LEU 387 far 0 97 0 - 6.1-17.6 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 8.3-16.0 Violated in 0 structures by 0.00 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 1.2-4.0 4.0=100 QD2 LEU 87 + HA LEU 387 OK 43 100 45 96 1.2-5.1 847=31, 354/2.9=27, 204/120=24, 3127/4.3=22...(19) HG LEU 65 - HA LEU 387 far 0 76 0 - 5.3-10.8 HG LEU 65 - HA LEU 87 far 0 76 0 - 6.1-11.9 Violated in 0 structures by 0.00 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 87 + HB2 LEU 387 OK 58 100 60 97 1.8-7.0 346=29, 4.0/354=27, 838/1.8=26, 847/3.1=22...(23) HA GLU 41 - HB2 LEU 387 far 2 60 3 - 3.1-14.6 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 8.7-14.3 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 15 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 87 + HB2 LEU 387 OK 24 100 25 96 0.9-6.1 2.1/354=29, 3127/3.1=27, 2.1/353=22, ~3127=15...(27) HG LEU 86 - HB2 LEU 387 far 5 100 5 - 2.4-11.2 HB3 GLU 41 - HB2 LEU 387 far 0 95 0 - 4.4-15.6 HG LEU 86 - HB2 LEU 87 far 0 100 0 - 4.9-7.6 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 4.9-7.9 HG LEU 84 - HB2 LEU 387 far 0 97 0 - 5.4-8.6 HG3 PRO 112 - HB2 LEU 387 far 0 95 0 - 5.7-11.9 HG2 GLN 91 - HB2 LEU 387 far 0 60 0 - 6.1-13.1 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 6.2-11.1 HB3 ARG 74 - HB2 LEU 87 far 0 97 0 - 6.9-13.0 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 7.9-12.0 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 9.1-15.7 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 9.2-15.3 HB3 ARG 74 - HB2 LEU 387 far 0 97 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 87 + HB2 LEU 387 OK 43 100 45 96 1.9-5.7 3122=27, 2.1/354=26, 3116/3.1=21, 837/1.8=15...(32) QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 3.7-7.4 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 3.7-7.8 QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 3.8-5.8 QD2 LEU 89 - HB2 LEU 387 far 0 100 0 - 3.9-10.5 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 4.1-9.2 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 4.4-8.2 QD2 LEU 45 - HB2 LEU 387 far 0 97 0 - 7.3-18.1 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 87 + HB2 LEU 387 OK 84 100 85 99 1.4-5.5 3113=38, 3127/3.0=30, 3116/3.1=25, 2.1/353=24...(33) HG LEU 65 - HB2 LEU 387 far 0 76 0 - 5.3-10.3 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 5.7-10.4 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 5 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 88 + HA VAL 388 OK 45 100 48 95 1.3-6.7 2.1/635=26, 2.1/676=26, 3135/3.2=21, 358=18...(23) HB2 LEU 87 - HA VAL 388 far 12 100 13 - 2.2-8.4 HB2 LEU 87 - HA VAL 88 far 10 100 10 - 4.1-5.5 HG2 GLU 41 - HA VAL 388 far 0 99 0 - 9.4-19.6 Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.2 3.2=100 QG2 VAL 88 + HA VAL 388 OK 42 100 48 88 0.8-6.2 676=29, 2.1/677=20, 2.1/356=15, 3161/3.0=15...(22) Violated in 0 structures by 0.00 A. Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A): 3 out of 3 assignments used, quality = 1.00: * HA VAL 88 + HB VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.9-3.9 3.0=100 HA VAL 88 + HB VAL 388 OK 40 100 43 95 1.3-6.7 356=28, 677/2.1=25, 676/2.1=25, 3.2/3135=20...(23) 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): 2 out of 7 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 88 + HB VAL 388 OK 24 100 30 81 1.7-5.5 2.1/3135=21, 676/3.0=16, 3.2/356=13, 3136/2.1=12...(16) QG1 VAL 119 - HB VAL 88 far 0 87 0 - 8.9-13.8 QG1 VAL 119 - HB2 PRO 126 far 0 77 0 - 9.8-16.3 QG1 VAL 119 - HB VAL 388 far 0 87 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 361 from c13no.peaks (3.94, 3.94, 59.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 89 + HA LEU 89 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 67 67 - 100 Peak 362 from c13no.peaks (2.27, 3.94, 59.00 ppm; 3.54 A): 2 out of 16 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 89 + HA LEU 389 OK 36 100 38 95 1.1-6.7 3.0/363=18, 1.8/866=17, 366=16, 3172/3.0=15...(34) HG3 GLU 85 - HA GLN 82 poor 7 80 28 33 2.0-6.1 3037/385=33 HG3 GLU 114 - HA LEU 389 far 0 100 0 - 5.6-11.9 HG2 PRO 40 - HA GLN 382 far 0 83 0 - 6.2-23.8 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 6.7-11.7 HB2 LEU 89 - HA GLN 382 far 0 83 0 - 7.2-17.5 HG3 GLU 85 - HA LEU 389 far 0 99 0 - 7.4-13.0 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 7.8-11.6 HG3 GLU 85 - HA GLN 382 far 0 80 0 - 8.0-16.4 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 8.0-16.1 HG2 PRO 40 - HA GLN 82 far 0 83 0 - 9.1-22.6 HB2 GLN 64 - HA LEU 389 far 0 89 0 - 9.3-13.3 HB2 GLN 64 - HA LEU 89 far 0 89 0 - 9.3-14.4 HG2 PRO 58 - HA LEU 89 far 0 100 0 - 9.5-16.4 HB VAL 119 - HA LEU 389 far 0 100 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 2 out of 21 assignments used, quality = 0.99: * HG LEU 89 + HA LEU 89 OK 97 100 100 97 2.1-3.8 4.3=73, 2.1/365=57, ~1131=25, 3186/3.6=24...(12) HG LEU 89 + HA LEU 389 OK 54 100 55 98 0.9-5.7 1145/3.6=48, 865=25, 3181/3.9=22, 3176/3.0=21...(26) HB2 LEU 62 - HA LEU 89 far 0 81 0 - 4.1-12.1 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 5.0-10.6 QB LEU 84 - HA GLN 82 far 0 54 0 - 5.6-7.4 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 5.8-10.4 HG3 PRO 109 - HA LEU 389 far 0 89 0 - 6.3-12.6 QD LYS 80 - HA GLN 82 far 0 77 0 - 7.0-8.8 QB LEU 84 - HA LEU 389 far 0 73 0 - 7.1-12.1 HG2 ARG 70 - HA GLN 82 far 0 74 0 - 7.2-17.6 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 7.2-11.1 QB LEU 84 - HA GLN 382 far 0 54 0 - 7.3-10.7 QB LEU 84 - HA LEU 89 far 0 73 0 - 7.6-11.3 HG2 ARG 70 - HA GLN 382 far 0 74 0 - 8.3-17.9 HB2 LEU 62 - HA GLN 382 far 0 60 0 - 8.8-20.7 HB2 ARG 78 - HA GLN 382 far 0 43 0 - 9.1-20.6 HG LEU 89 - HA GLN 382 far 0 83 0 - 9.3-18.3 QD LYS 80 - HA GLN 382 far 0 77 0 - 9.7-17.0 HG LEU 89 - HA GLN 82 far 0 83 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.88 A increased from 3.45 A): 2 out of 12 assignments used, quality = 0.94: * QD1 LEU 89 + HA LEU 89 OK 90 100 90 100 2.7-4.1 3.8=100 QD1 LEU 89 + HA LEU 389 OK 39 100 40 97 1.6-6.6 859=30, 2.1/363=25, 369/3.0=21, 2.1/856=21...(24) QD2 LEU 93 - HA LEU 389 far 9 87 10 - 3.5-9.7 QD2 LEU 93 - HA LEU 89 far 0 87 0 - 4.2-7.6 QD1 LEU 89 - HA GLN 382 far 0 83 0 - 6.0-15.5 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 6.4-13.0 QD1 LEU 45 - HA LEU 389 far 0 100 0 - 7.1-19.8 HG LEU 73 - HA GLN 82 far 0 54 0 - 7.7-12.8 HG LEU 73 - HA GLN 382 far 0 54 0 - 7.8-14.1 HG LEU 73 - HA LEU 389 far 0 73 0 - 8.8-18.1 Violated in 0 structures by 0.00 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.48 A increased from 3.28 A): 2 out of 17 assignments used, quality = 0.94: * QD2 LEU 89 + HA LEU 89 OK 92 100 98 94 1.5-3.5 3.8=74, 2.1/363=37, 3198/3.0=27, ~1131=18...(10) QD2 LEU 89 + HA LEU 389 OK 33 100 35 93 1.5-6.0 856=26, 2.1/363=21, 2.1/859=17, 3182/3.0=14...(23) QD1 LEU 65 - HA LEU 89 poor 18 90 20 - 2.4-6.8 QD1 LEU 65 - HA LEU 389 far 5 90 5 - 2.2-6.0 QD1 LEU 87 - HA LEU 389 far 0 100 0 - 5.0-10.4 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 5.7-8.3 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 5.7-7.3 QD1 LEU 87 - HA GLN 382 far 0 82 0 - 6.1-11.7 QD1 LEU 84 - HA GLN 382 far 0 82 0 - 6.8-10.6 QD2 LEU 89 - HA GLN 382 far 0 83 0 - 6.8-15.5 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 7.0-9.0 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 7.4-13.5 QD2 LEU 45 - HA LEU 389 far 0 99 0 - 7.5-18.8 QD1 LEU 84 - HA LEU 389 far 0 100 0 - 8.5-13.5 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 89 + HB2 LEU 389 OK 45 100 45 100 1.1-6.7 363/3.0=26, 852/1.8=26, 362=25, 3.0/3172=22...(35) HA ALA 115 - HB2 LEU 389 far 0 100 0 - 5.9-14.8 HA GLN 82 - HB2 LEU 389 far 0 89 0 - 7.2-17.5 HA GLN 59 - HB2 LEU 89 far 0 83 0 - 7.8-15.2 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 8.0-16.1 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 8.2-14.3 HA LEU 65 - HB2 LEU 389 far 0 87 0 - 8.5-12.4 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 8.5-12.9 HA ALA 116 - HB2 LEU 389 far 0 97 0 - 8.7-15.6 HA GLN 59 - HB2 LEU 389 far 0 83 0 - 8.7-13.8 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 9.2-15.3 Violated in 0 structures by 0.00 A. Peak 367 from c13no.peaks (2.27, 2.27, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 89 + HB2 LEU 89 OK 100 100 - 100 Peak 368 from c13no.peaks (1.73, 2.27, 42.58 ppm; 3.98 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 89 + HB2 LEU 389 OK 60 100 60 100 1.1-6.1 1145/4.6=39, 3176=31, 3173/1.8=28, 3181/3.1=28...(38) HG3 PRO 109 - HB2 LEU 389 far 0 89 0 - 5.2-14.4 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 5.5-13.9 QB LEU 84 - HB2 LEU 389 far 0 73 0 - 5.7-11.6 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 5.7-10.8 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 6.6-12.9 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 8.2-11.9 HG2 ARG 70 - HB2 LEU 389 far 0 95 0 - 9.2-17.3 Violated in 0 structures by 0.00 A. Peak 369 from c13no.peaks (0.81, 2.27, 42.58 ppm; 3.75 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.9-2.7 3.1=100 QD1 LEU 89 + HB2 LEU 389 OK 54 100 55 99 1.9-5.0 3180=29, 3181/3.0=26, 2.1/368=24, 853/1.8=20...(36) QD2 LEU 93 - HB2 LEU 389 far 4 87 5 - 3.6-11.6 QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 4.9-9.5 QD1 LEU 45 - HB2 LEU 389 far 0 100 0 - 6.7-20.6 HG LEU 73 - HB2 LEU 389 far 0 73 0 - 6.8-18.0 QD1 LEU 45 - HB2 LEU 89 far 0 100 0 - 9.4-21.4 HG LEU 73 - HB2 LEU 89 far 0 73 0 - 9.5-16.2 Violated in 0 structures by 0.00 A. Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 2 out of 11 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 89 + HB2 LEU 389 OK 42 100 43 99 1.3-5.9 3182=27, 2.1/369=26, 2.1/368=25, 3184/1.8=20...(36) QD1 LEU 87 - HB2 LEU 389 far 5 100 5 - 3.1-10.2 QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 4.1-7.8 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 4.4-8.5 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.7-8.7 QD1 LEU 84 - HB2 LEU 389 far 0 100 0 - 7.2-12.7 QD2 LEU 45 - HB2 LEU 389 far 0 99 0 - 7.5-19.7 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 7.8-12.0 QD2 LEU 45 - HB2 LEU 89 far 0 99 0 - 9.9-20.4 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 7 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLU 90 - HA GLU 390 poor 12 100 23 52 2.1-6.6 374=13, 3207/3.6=10, 376/3.4=7, 3.3/3208=7...(11) HG2 GLU 113 - HA GLU 390 far 0 99 0 - 6.7-16.5 HG3 GLN 64 - HA GLU 90 far 0 97 0 - 7.5-19.5 HG3 GLN 59 - HA GLU 90 far 0 78 0 - 9.0-19.4 HG2 GLU 113 - HA GLU 90 far 0 99 0 - 9.2-15.1 QG GLN 82 - HA GLU 390 far 0 68 0 - 9.5-18.3 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 15 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.1-3.3 3.4=100 QG GLU 90 - HA GLU 390 far 5 100 5 - 3.3-6.9 QB GLU 85 - HA GLU 390 far 0 89 0 - 5.1-14.2 HB2 LEU 68 - HA GLU 90 far 0 76 0 - 5.7-18.9 QB GLU 85 - HA GLU 90 far 0 89 0 - 6.6-12.4 HB2 LEU 68 - HA GLU 390 far 0 76 0 - 6.9-18.0 HG3 MET 83 - HA GLU 390 far 0 97 0 - 8.0-17.0 QB GLU 67 - HA GLU 90 far 0 87 0 - 8.0-16.7 QB GLU 67 - HA GLU 390 far 0 87 0 - 9.0-16.2 QB GLU 114 - HA GLU 390 far 0 68 0 - 9.0-14.5 QB GLU 114 - HA GLU 90 far 0 68 0 - 9.1-13.6 QB GLN 71 - HA GLU 390 far 0 100 0 - 9.3-19.1 QB GLN 59 - HA GLU 90 far 0 57 0 - 9.5-16.8 HB3 GLN 64 - HA GLU 90 far 0 100 0 - 9.8-18.2 QB GLN 71 - HA GLU 90 far 0 100 0 - 9.8-19.3 Violated in 0 structures by 0.00 A. Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLU 90 + QB GLU 390 OK 28 100 45 61 2.1-6.6 3.6/3207=14, 372=10, 3.4/376=10, 3208/3.2=9...(12) HA ALA 42 - QB GLU 390 far 0 78 0 - 6.6-18.1 HA ALA 43 - QB GLU 390 far 0 97 0 - 8.2-17.6 HA ALA 42 - QB GLU 90 far 0 78 0 - 8.6-18.3 HA LEU 96 - QB GLU 390 far 0 60 0 - 8.9-17.2 HA2 GLY 39 - QB GLU 390 far 0 71 0 - 9.1-21.1 HA ALA 43 - QB GLU 90 far 0 97 0 - 9.3-16.9 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): 2 out of 19 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 QG GLU 90 + QB GLU 390 OK 21 100 38 56 1.6-6.6 3201=14, 3.4/374=11, 4.3/3207=11, ~374=9...(11) QB GLU 85 - QB GLU 90 far 2 89 3 - 4.0-11.0 HB2 LEU 68 - QB GLU 390 far 0 76 0 - 4.2-14.2 QB GLU 85 - QB GLU 390 far 0 89 0 - 4.3-12.0 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 4.3-15.3 QB GLU 67 - QB GLU 90 far 0 87 0 - 5.3-14.0 QB GLU 67 - QB GLU 390 far 0 87 0 - 6.3-13.3 HB3 GLN 64 - QB GLU 90 far 0 100 0 - 6.4-15.7 HG3 MET 83 - QB GLU 390 far 0 97 0 - 7.2-13.6 QB GLN 71 - QB GLU 390 far 0 100 0 - 7.5-15.8 HG3 PRO 40 - QB GLU 390 far 0 60 0 - 8.0-20.1 QB GLN 71 - QB GLU 90 far 0 100 0 - 8.0-15.5 QB GLN 59 - QB GLU 90 far 0 57 0 - 8.9-15.1 HG3 MET 83 - QB GLU 90 far 0 97 0 - 8.9-14.0 QB GLN 59 - QB GLU 390 far 0 57 0 - 9.0-13.9 HB3 GLN 64 - QB GLU 390 far 0 100 0 - 9.2-14.4 QB GLU 114 - QB GLU 390 far 0 68 0 - 9.4-13.8 QB GLU 114 - QB GLU 90 far 0 68 0 - 9.8-13.2 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): 2 out of 4 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 91 + HA GLN 391 OK 37 100 43 86 2.3-5.6 3211/3.8=19, 382/3.8=17, 2.5/379=16, 4.0/1859=15...(17) HB3 LEU 87 - HA GLN 391 far 0 100 0 - 6.2-13.4 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 8.2-12.5 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.9-3.8 3.9=100 HG2 GLN 91 + HA GLN 391 OK 36 100 43 86 1.3-8.2 382/2.5=25, 3209/3.8=18, 2.5/378=18, ~3211=18...(14) HG3 PRO 112 - HA GLN 391 far 0 90 0 - 6.1-15.3 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 6.9-13.9 HG LEU 87 - HA GLN 391 far 0 60 0 - 7.2-14.9 QB ARG 66 - HA GLN 91 far 0 76 0 - 7.6-14.2 QB ARG 66 - HA GLN 391 far 0 76 0 - 7.8-13.6 HG LEU 87 - HA GLN 91 far 0 60 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 4 out of 11 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 69 76 95 96 3.7-5.0 5.6=69, ~413=31, 108/6.2=30, ~420=29...(13) HA GLN 91 + QB GLN 391 OK 68 100 70 97 2.3-5.6 3.9/3211=28, 378=27, 1859/4.0=26, 3.9/382=25...(19) HA PHE 92 + QB GLN 391 OK 28 76 45 83 2.1-8.5 1151/3.4=19, 6.6/3211=15, 3243/3.9=14, 5.4/378=14...(16) HA GLN 59 - QB GLN 91 far 0 93 0 - 5.9-14.3 HA PRO 112 - QB GLN 91 far 0 97 0 - 6.5-10.8 HA ARG 46 - QB GLN 391 far 0 97 0 - 6.6-13.6 HA PRO 112 - QB GLN 391 far 0 97 0 - 7.0-11.8 HA GLN 59 - QB GLN 391 far 0 93 0 - 7.5-11.1 HA ARG 46 - QB GLN 91 far 0 97 0 - 8.5-15.6 HB3 SER 111 - QB GLN 391 far 0 73 0 - 9.5-15.7 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): 2 out of 9 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLN 91 + QB GLN 391 OK 53 100 55 97 1.0-6.4 3212=34, 1.8/3211=27, 3209/2.5=21, 379/2.5=15...(30) QB ARG 66 - QB GLN 91 far 0 76 0 - 5.2-12.5 QB ARG 66 - QB GLN 391 far 0 76 0 - 5.3-11.9 HG LEU 87 - QB GLN 391 far 0 60 0 - 5.8-13.3 HG LEU 87 - QB GLN 91 far 0 60 0 - 6.2-13.1 HG3 PRO 112 - QB GLN 391 far 0 90 0 - 7.0-14.6 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 7.0-13.9 HG LEU 84 - QB GLN 391 far 0 85 0 - 9.7-17.5 Violated in 0 structures by 0.00 A. Peak 383 from c13no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 384 from c13no.peaks (3.10, 3.99, 61.73 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 92 - HA PHE 392 poor 19 100 23 83 2.2-8.7 385=14, 3248/3.7=13, 3249/3.6=12, 429/3243=12...(23) HD2 ARG 66 - HA PHE 392 far 0 95 0 - 7.1-13.2 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 7.9-14.4 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 3 out of 9 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 92 + HB2 PHE 392 OK 31 100 35 90 2.2-8.7 3.7/3248=17, 384=16, 3.6/3249=15, 3243/429=14...(22) HA PRO 112 + HB2 PHE 92 OK 21 95 33 68 2.7-6.5 3744/3185=32, ~152=19, 3279/6.7=15, 108/2.4=11...(9) HA GLN 91 - HB2 PHE 392 poor 15 76 20 - 3.1-9.2 HA PRO 112 - HB2 PHE 392 far 12 95 13 - 2.8-9.1 HA GLN 91 - HB2 PHE 92 far 0 76 0 - 4.7-6.0 HB3 SER 111 - HB2 PHE 392 far 0 100 0 - 6.0-12.8 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 6.8-13.0 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 7.9-12.1 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100 Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 93 + HA LEU 393 OK 47 100 50 94 1.5-7.5 392=27, 1.8/871=23, 395/3.7=20, 3281/3.0=18...(27) HB3 PRO 112 - HA LEU 93 far 2 78 3 - 3.2-11.4 HB3 PRO 112 - HA LEU 393 far 0 78 0 - 4.5-10.7 HB3 GLN 101 - HA LEU 93 far 0 83 0 - 5.5-9.8 HB3 GLU 113 - HA LEU 393 far 0 96 0 - 5.7-13.6 HG LEU 118 - HA LEU 93 far 0 100 0 - 5.8-12.1 HB3 GLU 113 - HA LEU 93 far 0 96 0 - 6.7-13.1 HB3 GLN 101 - HA LEU 393 far 0 83 0 - 6.7-12.7 HB2 LEU 65 - HA LEU 393 far 0 90 0 - 7.2-12.5 HG LEU 118 - HA LEU 393 far 0 100 0 - 8.0-13.2 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 8.4-13.4 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 9.2-13.3 HB3 ARG 103 - HA LEU 393 far 0 93 0 - 9.5-16.1 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 99 100 100 99 2.1-3.6 4.3=71, 2.1/881=50, 3285/2.9=35, ~3294=30...(15) HG LEU 93 + HA LEU 393 OK 36 100 40 91 1.7-8.0 874=26, 2.1/877=22, 3.0/388=19, 2.1/391=18...(20) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 6.0-12.4 HB2 GLU 113 - HA LEU 93 far 0 83 0 - 6.1-13.6 HB3 GLU 60 - HA LEU 93 far 0 99 0 - 6.1-16.3 HB2 GLU 113 - HA LEU 393 far 0 83 0 - 6.9-13.4 HB2 PRO 109 - HA LEU 393 far 0 99 0 - 8.1-11.9 HB3 GLU 60 - HA LEU 393 far 0 99 0 - 8.9-12.8 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 9.1-14.4 HB3 PRO 98 - HA LEU 93 far 0 99 0 - 9.8-14.9 HB2 ARG 103 - HA LEU 393 far 0 100 0 - 10.0-17.3 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 10 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 1.6-3.7 3.9=100 QD1 LEU 93 + HA LEU 393 OK 49 100 53 94 1.4-5.3 877=33, 395/2.9=28, 3300/3.0=23, 2.1/874=20...(19) HB3 LEU 96 - HA LEU 93 far 2 92 3 - 3.7-9.5 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 4.4-9.0 HB3 LEU 96 - HA LEU 393 far 0 92 0 - 4.6-10.3 QG1 VAL 88 - HA LEU 393 far 0 63 0 - 4.9-10.2 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 5.1-8.8 QD1 LEU 118 - HA LEU 93 far 0 100 0 - 5.3-10.7 QD2 LEU 118 - HA LEU 393 far 0 83 0 - 6.5-9.3 QD1 LEU 118 - HA LEU 393 far 0 100 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.88 A increased from 3.27 A): 2 out of 4 assignments used, quality = 0.95: * QD2 LEU 93 + HA LEU 93 OK 92 100 93 100 1.5-3.8 3.9=98, 2.1/389=52, 3294/2.9=52, 1180/3.6=46...(18) QD2 LEU 93 + HA LEU 393 OK 35 100 38 92 3.1-7.4 881=26, 2.1/877=23, 2.1/874=20, 3.1/388=19...(22) QD1 LEU 89 - HA LEU 393 far 2 87 3 - 3.8-11.1 QD1 LEU 89 - HA LEU 93 far 0 87 0 - 5.5-9.3 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 6 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 2.9=100 HA LEU 93 + HB2 LEU 393 OK 54 100 55 98 1.5-7.5 388=32, 871/1.8=26, 3.9/395=22, 2.9/3281=22...(31) HA2 GLY 94 - HB2 LEU 393 far 5 100 5 - 2.2-9.8 HA2 GLY 94 - HB2 LEU 93 far 0 100 0 - 4.7-5.9 HA LEU 62 - HB2 LEU 393 far 0 60 0 - 5.9-10.3 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 6.9-11.8 Violated in 0 structures by 0.00 A. Peak 393 from c13no.peaks (1.93, 1.93, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 93 + HB2 LEU 93 OK 100 100 - 100 Peak 394 from c13no.peaks (2.00, 1.93, 41.68 ppm; 3.49 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 93 - HB2 LEU 393 far 13 100 13 - 2.4-6.6 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 4.3-12.0 HB2 GLU 113 - HB2 LEU 93 far 0 83 0 - 5.0-12.9 HB2 GLU 113 - HB2 LEU 393 far 0 83 0 - 6.4-13.2 HB2 PRO 109 - HB2 LEU 393 far 0 99 0 - 7.7-11.8 HB3 GLU 60 - HB2 LEU 93 far 0 99 0 - 8.7-18.5 HB3 GLU 60 - HB2 LEU 393 far 0 99 0 - 9.6-14.6 HB2 ARG 103 - HB2 LEU 393 far 0 100 0 - 10.0-19.5 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.9-2.8 3.1=100 QD1 LEU 93 + HB2 LEU 393 OK 70 100 78 90 1.5-4.1 3271=23, 877/2.9=16, 3300/3.8=15, 3254/1.8=14...(26) HB3 LEU 96 - HB2 LEU 393 far 0 92 0 - 4.5-12.6 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 4.8-10.6 QG1 VAL 88 - HB2 LEU 393 far 0 63 0 - 4.8-9.7 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 4.9-11.1 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 5.1-8.8 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 5.2-9.4 QD2 LEU 118 - HB2 LEU 393 far 0 83 0 - 6.2-10.2 QD1 LEU 118 - HB2 LEU 393 far 0 100 0 - 7.1-12.1 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 5 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 93 - HB2 LEU 393 far 13 100 13 - 2.8-6.2 QD1 LEU 89 - HB2 LEU 93 far 2 87 3 - 3.1-7.8 QD1 LEU 89 - HB2 LEU 393 lone 0 87 25 0 2.7-9.2 QD1 LEU 45 - HB2 LEU 393 far 0 78 0 - 9.4-21.3 Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 95 - HA ALA 395 far 3 100 3 - 2.9-7.6 QG ARG 48 - HA ALA 395 far 0 99 0 - 3.8-12.0 QG ARG 48 - HA ALA 95 far 0 99 0 - 4.6-12.2 HG LEU 45 - HA ALA 395 far 0 100 0 - 9.6-20.1 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 95 - QB ALA 395 far 3 100 3 - 2.9-7.6 HA LEU 87 - QB ALA 395 far 0 100 0 - 9.1-15.1 Violated in 0 structures by 0.00 A. Peak 401 from c13no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 402 from c13no.peaks (4.16, 4.16, 66.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 403 from c13no.peaks (2.40, 4.16, 66.36 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 GLN 101 - HA PRO 98 poor 16 71 30 77 2.1-5.0 1.8/4094=38, 4.9/469=22, 3.8/3433=18, 4095=16...(7) QG GLN 105 - HA PRO 98 far 0 100 0 - 5.9-9.6 HB2 PRO 58 - HA PRO 98 far 0 99 0 - 7.4-18.1 HB2 PRO 58 - HA PRO 398 far 0 99 0 - 8.3-12.5 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 11 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 398 far 0 92 0 - 4.3-24.8 QB GLU 54 - HA PRO 98 far 0 60 0 - 5.5-24.6 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 6.5-9.9 HB VAL 104 - HA PRO 98 far 0 76 0 - 6.8-9.9 HB3 PRO 126 - HA PRO 398 far 0 99 0 - 7.0-33.1 HB3 GLU 60 - HA PRO 98 far 0 90 0 - 8.4-24.1 HG LEU 93 - HA PRO 398 far 0 99 0 - 8.8-17.1 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 9.2-26.5 HG LEU 93 - HA PRO 98 far 0 99 0 - 9.7-13.3 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.7-13.5 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 2 assignments used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 HA ALA 116 - HA PRO 398 far 0 65 0 - 7.4-19.4 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 0 97 0 - 4.0-4.3 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 5.6-8.7 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 7.2-10.7 Violated in 0 structures by 0.00 A. Peak 407 from c13no.peaks (2.40, 2.40, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 408 from c13no.peaks (1.99, 2.40, 32.61 ppm; 2.66 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 123 - HB2 PRO 398 far 0 92 0 - 3.4-26.4 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 4.8-26.1 HB3 PRO 126 - HB2 PRO 398 far 0 99 0 - 5.4-35.5 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 7.8-11.0 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 9.1-12.1 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 9.1-28.6 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 4.08 A increased from 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 4.0-4.0 3.0=100 HA ALA 116 - HB2 PRO 398 far 0 65 0 - 10.0-21.8 Violated in 0 structures by 0.00 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 1 out of 10 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA ALA 102 - HB VAL 104 far 0 37 0 - 4.6-7.5 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 5.2-8.8 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.5-6.5 HA GLU 99 - HB3 PRO 98 far 0 97 0 - 5.5-5.7 HA PRO 98 - HB VAL 104 far 0 74 0 - 6.8-9.9 HA ALA 102 - HB VAL 404 far 0 37 0 - 7.4-18.3 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 8.0-11.5 HA GLU 99 - HB VAL 104 far 0 69 0 - 8.4-10.7 HD2 PRO 112 - HB VAL 404 far 0 39 0 - 9.9-16.4 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 14 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 3.5-6.9 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 4.3-10.4 QG GLN 105 - HB VAL 404 far 0 74 0 - 4.4-15.1 QG GLN 105 - HB VAL 104 far 0 74 0 - 4.7-6.5 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 5.7-8.8 HG2 GLU 114 - HB VAL 404 far 0 70 0 - 5.7-13.2 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 6.6-14.4 HB2 PRO 58 - HB VAL 404 far 0 72 0 - 6.8-8.7 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 7.3-11.2 HG2 GLN 101 - HB VAL 404 far 0 45 0 - 8.3-16.4 HB2 PRO 58 - HB3 PRO 98 far 0 99 0 - 8.7-20.0 HB2 PRO 98 - HB VAL 104 far 0 74 0 - 9.1-12.1 HB2 PRO 58 - HB3 PRO 398 far 0 99 0 - 9.9-14.5 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; 4.05 A increased from 3.81 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 HA ALA 116 - HB VAL 104 far 0 41 0 - 4.3-6.7 HA ALA 116 - HB VAL 404 far 0 41 0 - 5.0-13.5 HA ALA 116 - HB3 PRO 398 far 0 65 0 - 9.1-21.3 Violated in 0 structures by 0.00 A. Peak 414 from c13no.peaks (4.15, 4.15, 59.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 99 + HA GLU 99 OK 100 100 - 100 HA PHE 50 + HA PHE 50 OK 80 80 - 100 Peak 415 from c13no.peaks (2.04, 4.15, 59.94 ppm; 2.80 A): 1 out of 13 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 QG PRO 126 - HA GLU 399 far 0 78 0 - 4.2-31.1 HB2 GLU 125 - HA GLU 99 far 0 95 0 - 4.7-18.7 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 4.9-6.7 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.5-6.8 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 6.7-9.0 QB GLU 54 - HA GLU 99 far 0 63 0 - 7.3-24.5 HB2 GLU 125 - HA GLU 399 far 0 95 0 - 7.5-31.6 HG LEU 68 - HA PHE 350 far 0 84 0 - 8.2-14.8 QG PRO 126 - HA GLU 99 far 0 78 0 - 8.5-18.9 HG LEU 68 - HA PHE 50 far 0 84 0 - 8.7-12.0 QB GLU 54 - HA GLU 399 far 0 63 0 - 9.2-12.0 HB3 PRO 58 - HA PHE 50 far 0 45 0 - 9.6-12.7 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 5 assignments used, quality = 0.99: * QG GLU 99 + HA GLU 99 OK 99 100 100 99 3.3-3.3 3.4=97, 243/3.6=39, 1192/3.0=30, 1613/2034=21...(7) HB2 PRO 126 - HA GLU 399 far 0 68 0 - 4.2-35.0 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 5.9-9.7 HG3 GLU 60 - HA PHE 350 far 0 72 0 - 6.2-17.9 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 7.8-21.6 Violated in 0 structures by 0.00 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HD2 PRO 112 - HB2 GLU 413 far 1 45 3 - 1.7-8.3 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 4.0-6.2 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.4-5.6 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.5-8.5 HA PRO 98 - QB GLU 399 far 0 97 0 - 9.4-19.9 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 5 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 PRO 126 - QB GLU 399 far 0 68 0 - 4.2-30.7 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 5.7-12.3 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 6.2-18.4 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 6.4-12.0 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 2.3-2.8 3.0=100 HG2 ARG 103 + HA ILE 100 OK 55 87 65 98 2.1-4.4 3548=58, 1.8/3549=57, 2.9/3455=50, 2.5/3461=32...(13) HG2 ARG 123 - HA ILE 100 far 0 99 0 - 4.1-9.6 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 4.8-13.9 HB3 ARG 124 - HA ILE 400 far 0 90 0 - 8.4-27.5 HG2 ARG 123 - HA ILE 400 far 0 99 0 - 8.4-21.9 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 1 out of 9 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 1.9-2.4 3.2=90, 1674/3.0=37, 1611/3.9=34, 3.2/2734=33...(23) QQG VAL 104 - HA ILE 100 far 2 63 3 - 3.1-4.3 QD1 ILE 100 - HA ILE 100 far 0 83 0 - 3.4-4.2 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.4-8.8 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 6.2-8.8 QQG VAL 104 - HA ILE 400 far 0 63 0 - 8.1-11.5 QD2 LEU 118 - HA ILE 400 far 0 92 0 - 8.5-13.0 QD1 ILE 100 - HA ILE 400 far 0 83 0 - 9.1-14.0 QG2 ILE 100 - HA ILE 400 far 0 100 0 - 9.5-14.4 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.95: * HG12 ILE 100 + HA ILE 100 OK 95 100 95 100 3.5-4.1 3.9=100 HB3 LEU 122 - HA ILE 100 far 7 99 8 - 3.2-6.5 Violated in 2 structures by 0.01 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.95 A increased from 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 2.8-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 2 out of 8 assignments used, quality = 0.89: QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 1.9-2.4 3.2=90, 3.2/2734=33, 1674/3.0=31, 1611/3.9=28...(23) QD1 LEU 122 + HA ILE 100 OK 37 97 65 59 1.6-4.3 4005=25, 4007/3461=13, 3543/3455=12, 4036/3549=9...(8) QD2 LEU 122 - HA ILE 100 far 5 96 5 - 1.8-6.3 QQG VAL 104 - HA ILE 100 far 2 99 3 - 3.1-4.3 ! QD1 ILE 100 - HA ILE 100 far 0 100 0 - 3.4-4.2 QQG VAL 104 - HA ILE 400 far 0 99 0 - 8.1-11.5 QD1 ILE 100 - HA ILE 400 far 0 100 0 - 9.1-14.0 QG2 ILE 100 - HA ILE 400 far 0 83 0 - 9.5-14.4 Violated in 0 structures by 0.00 A. Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 2 out of 10 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 80 83 100 97 2.2-2.9 3.2=78, ~1611=27, 3488/3495=21, 3472/3464=19...(14) QQG VAL 104 - HB ILE 100 poor 16 63 48 55 1.8-4.4 3591/3463=16, 3501/3460=13, 3592/3464=12, ~737=10...(7) HB3 LEU 96 - HB ILE 100 far 0 83 0 - 3.3-7.3 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 5.7-8.7 QQG VAL 104 - HB ILE 400 far 0 63 0 - 6.7-11.0 QD2 LEU 118 - HB ILE 400 far 0 92 0 - 7.9-12.2 HB3 LEU 96 - HB ILE 400 far 0 83 0 - 7.9-13.3 QD1 ILE 100 - HB ILE 400 far 0 83 0 - 8.0-11.9 QG2 ILE 100 - HB ILE 400 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-2.6 2.9=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 5.0-7.2 Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.9-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A): 3 out of 8 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 98 100 100 98 2.2-2.9 631=85, ~1611=27, 3488/3495=26, 3472/3464=23...(14) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QQG VAL 104 + HB ILE 100 OK 27 99 48 58 1.8-4.4 3591/3463=25, 3592/3464=19, 3501/3460=16, ~737=10 QD1 LEU 122 - HB ILE 100 poor 7 97 30 24 1.9-5.4 4005/3.0=20, 3994/3495=5 QD2 LEU 122 - HB ILE 100 far 0 96 0 - 3.2-7.5 QQG VAL 104 - HB ILE 400 far 0 99 0 - 6.7-11.0 QD1 ILE 100 - HB ILE 400 far 0 100 0 - 8.0-11.9 QG2 ILE 100 - HB ILE 400 far 0 83 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 9 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLN 101 + HA GLN 101 OK 84 100 85 99 2.0-3.6 4089=62, 4105/2.9=30, ~437=28, ~3511=27...(24) HB3 PRO 58 - HA GLN 101 far 0 87 0 - 5.2-14.3 HB3 PRO 58 - HA GLN 401 far 0 87 0 - 5.6-8.2 QB GLU 99 - HA GLN 101 far 0 97 0 - 7.1-7.4 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.3-8.3 HB2 GLU 125 - HA GLN 401 far 0 100 0 - 8.4-27.0 HG3 GLN 101 - HA GLN 401 far 0 100 0 - 8.6-12.1 QG PRO 126 - HA GLN 401 far 0 97 0 - 8.8-26.4 Violated in 0 structures by 0.00 A. Peak 434 from c13no.peaks (2.37, 3.56, 60.67 ppm; 3.81 A increased from 3.59 A): 1 out of 8 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.1-3.7 3.8=100 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 5.4-14.2 QG GLU 99 - HA GLN 101 far 0 65 0 - 5.7-6.2 HB2 PRO 58 - HA GLN 401 far 0 63 0 - 6.0-8.0 HG2 GLU 114 - HA GLN 101 far 0 71 0 - 7.8-14.0 HG2 GLN 101 - HA GLN 401 far 0 98 0 - 8.5-13.4 HG2 GLU 114 - HA GLN 401 far 0 71 0 - 9.5-14.9 QG GLU 99 - HA GLN 401 far 0 65 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLN 101 - HB2 GLU 425 far 0 84 0 - 8.4-27.0 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 11 assignments used, quality = 0.97: * HG2 GLN 101 + HB2 GLN 101 OK 97 98 100 98 2.2-2.8 3.0=87, 3511/1.8=63, 4109/1134=20, ~4089=18...(11) QG GLU 99 - HB2 GLU 125 far 0 49 0 - 4.1-15.0 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 4.7-5.6 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 7.0-15.9 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 7.3-10.2 QG GLU 99 - HB2 GLN 401 far 0 65 0 - 8.3-17.1 HG2 GLN 101 - HB2 GLN 401 far 0 98 0 - 8.7-14.0 QG GLU 99 - HB2 GLU 425 far 0 49 0 - 9.3-26.3 HG3 GLU 60 - HB2 GLU 425 far 0 78 0 - 9.8-26.1 HG2 GLU 114 - HB2 GLN 101 far 0 71 0 - 9.9-16.8 HG2 GLN 101 - HB2 GLU 425 far 0 80 0 - 10.0-29.7 Violated in 0 structures by 0.00 A. Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 102 + HA ALA 102 OK 100 100 - 100 Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 7.0-9.5 HB3 LEU 118 - HA ALA 402 far 0 83 0 - 7.1-19.0 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 - QB ALA 102 poor 18 60 30 - 1.9-5.2 HA GLU 99 - QB ALA 102 far 0 85 0 - 3.3-5.2 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 21 assignments used, quality = 0.99: * HB2 ARG 103 + HA ARG 103 OK 99 100 100 99 2.2-3.0 3.0=99 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 5.4-14.6 HB3 PRO 126 - HA ARG 403 far 0 93 0 - 6.6-33.1 QB ARG 123 - HA ARG 403 far 0 78 0 - 6.6-24.3 HB2 GLU 113 - HA LEU 386 far 0 49 0 - 6.7-16.7 QB GLN 82 - HA LEU 86 far 0 69 0 - 7.2-9.9 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 7.9-19.0 HB2 GLU 81 - HA LEU 386 far 0 54 0 - 7.9-16.5 QB ARG 70 - HA LEU 386 far 0 55 0 - 8.0-14.1 QB ARG 123 - HA ARG 103 far 0 78 0 - 8.0-11.1 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 8.0-11.5 QB ARG 70 - HA LEU 86 far 0 55 0 - 8.3-14.4 HG LEU 93 - HA LEU 386 far 0 69 0 - 8.3-15.7 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 8.5-11.9 QG PRO 75 - HA LEU 386 far 0 65 0 - 8.9-16.8 HG LEU 93 - HA ARG 403 far 0 100 0 - 9.0-18.0 HG LEU 93 - HA ARG 103 far 0 100 0 - 9.1-14.2 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 9.3-13.5 HG LEU 93 - HA LEU 86 far 0 69 0 - 9.4-15.0 HB2 PRO 109 - HA LEU 386 far 0 68 0 - 9.7-18.1 QB GLN 82 - HA LEU 386 far 0 69 0 - 9.8-15.4 Violated in 5 structures by 0.01 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 21 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 - HA ARG 103 far 4 85 5 - 2.6-7.4 HB3 PRO 112 - HA LEU 86 far 3 67 5 - 2.4-9.5 HB3 PRO 112 - HA LEU 386 far 0 67 0 - 3.5-11.6 HB3 GLU 125 - HA ARG 403 far 0 83 0 - 6.0-30.1 HB3 GLU 113 - HA LEU 86 far 0 69 0 - 6.1-15.6 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 6.7-15.5 HB3 GLU 81 - HA LEU 386 far 0 43 0 - 6.9-16.0 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 7.0-16.3 HB2 ARG 124 - HA ARG 403 far 0 87 0 - 7.1-30.7 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 7.3-10.7 HB3 GLU 113 - HA LEU 386 far 0 69 0 - 7.4-17.2 HG LEU 118 - HA ARG 103 far 0 85 0 - 7.6-9.9 HB3 PRO 109 - HA LEU 386 far 0 34 0 - 8.1-17.9 HB2 LEU 93 - HA LEU 386 far 0 58 0 - 8.2-13.9 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 9.0-12.6 HG LEU 118 - HA ARG 403 far 0 85 0 - 9.3-17.8 QB ALA 61 - HA LEU 386 far 0 47 0 - 9.4-13.7 HB2 ARG 74 - HA LEU 86 far 0 67 0 - 9.5-16.2 QB ALA 61 - HA LEU 86 far 0 47 0 - 9.7-14.2 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 10.0-15.1 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 11 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.8-2.4 3552=99, 2.5/3545=74, 3.3/443=69, 2.5/3544=65...(15) QD ARG 124 - HA ARG 403 far 0 76 0 - 6.1-28.8 QD ARG 124 - HA ARG 103 far 0 76 0 - 7.0-15.2 HD2 ARG 70 - HA LEU 86 far 0 57 0 - 7.1-15.6 HD2 ARG 70 - HA LEU 386 far 0 57 0 - 7.9-15.5 HD2 ARG 108 - HA ARG 403 far 0 65 0 - 8.6-24.0 HA LEU 73 - HA LEU 86 far 0 65 0 - 8.8-13.8 HA LEU 73 - HA LEU 386 far 0 65 0 - 9.4-16.2 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 9.5-14.9 HD2 ARG 108 - HA LEU 86 far 0 38 0 - 9.6-20.7 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 5.3-7.6 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 6.5-9.9 HA2 GLY 57 - HB2 ARG 403 far 0 68 0 - 9.5-14.4 HA LEU 118 - HB2 ARG 403 far 0 97 0 - 9.7-18.8 HA2 GLY 57 - HB2 ARG 103 far 0 68 0 - 9.9-22.6 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; 3.07 A increased from 2.59 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LEU 122 + HB2 ARG 103 OK 26 92 43 67 1.8-5.2 3.1/3543=31, ~3556=13, 3.1/3543=12, ~4007=11...(10) HB ILE 100 - HB2 ARG 103 far 2 87 3 - 2.9-6.3 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 5.5-10.4 HG2 ARG 123 - HB2 ARG 403 far 0 97 0 - 9.6-23.9 Violated in 0 structures by 0.00 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.5 3.3=100 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 6.8-13.1 HD2 ARG 108 - HB2 ARG 403 far 0 65 0 - 7.0-24.9 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 7.3-10.2 QD ARG 124 - HB2 ARG 403 far 0 76 0 - 8.1-27.1 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 5.2-9.1 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 7.2-8.7 HB2 PRO 109 - HA VAL 404 far 0 71 0 - 7.8-13.7 QB ARG 123 - HA VAL 104 far 0 99 0 - 7.8-10.2 QB ARG 123 - HA VAL 404 far 0 99 0 - 8.8-21.1 HB3 GLN 101 - HA VAL 404 far 0 92 0 - 9.0-17.2 HB VAL 104 - HA VAL 404 far 0 100 0 - 9.9-13.5 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 8 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.0-2.6 2.3=100 QD1 LEU 122 - HA VAL 104 poor 20 100 20 - 1.9-6.3 QD2 LEU 122 - HA VAL 104 far 2 100 3 - 2.9-8.1 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 3.2-7.9 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 4.8-8.0 QQG VAL 104 - HA VAL 404 far 0 100 0 - 6.2-9.8 QD1 ILE 100 - HA VAL 404 far 0 99 0 - 9.5-14.9 QG2 ILE 100 - HA VAL 404 far 0 63 0 - 9.7-15.2 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 18 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.2-2.5 3.0=100 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 5.2-14.0 HD3 PRO 58 - HB3 PRO 98 far 0 58 0 - 5.3-23.2 HA2 GLY 110 - HB VAL 404 far 0 78 0 - 5.9-17.0 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 6.1-16.4 HD3 PRO 58 - HB VAL 404 far 0 87 0 - 6.4-10.3 HD2 PRO 97 - HB3 PRO 398 far 0 53 0 - 6.9-19.9 HA GLU 113 - HB VAL 404 far 0 100 0 - 7.1-15.1 HA GLU 113 - HB VAL 104 far 0 100 0 - 7.4-10.9 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 7.8-12.8 HD2 PRO 126 - HB3 PRO 398 far 0 45 0 - 8.0-35.7 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.1-8.2 HD3 PRO 112 - HB VAL 404 far 0 98 0 - 8.4-16.4 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 8.5-11.3 HA3 GLY 94 - HB VAL 404 far 0 98 0 - 9.5-17.0 HD2 PRO 126 - HB VAL 404 far 0 71 0 - 9.8-27.2 HA VAL 104 - HB VAL 404 far 0 100 0 - 9.9-13.5 HA2 GLY 110 - HB VAL 104 far 0 78 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 1 out of 18 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QD1 LEU 122 - HB VAL 104 far 5 100 5 - 2.9-7.0 QG2 ILE 100 - HB VAL 104 far 2 63 3 - 2.1-6.9 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 3.7-6.9 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 4.1-8.8 QD1 ILE 100 - HB3 PRO 398 far 0 71 0 - 4.3-18.6 QG2 ILE 100 - HB3 PRO 398 far 0 39 0 - 5.2-19.9 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 5.6-10.9 QQG VAL 104 - HB VAL 404 far 0 100 0 - 5.7-9.1 QD1 LEU 122 - HB3 PRO 398 far 0 74 0 - 6.4-20.5 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 6.8-13.0 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.0-8.1 QD1 ILE 100 - HB VAL 404 far 0 99 0 - 7.0-13.1 QG2 ILE 100 - HB VAL 404 far 0 63 0 - 7.3-13.7 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 7.3-8.6 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 7.5-8.4 QD2 LEU 122 - HB3 PRO 398 far 0 73 0 - 7.5-23.0 QQG VAL 104 - HB3 PRO 398 far 0 74 0 - 9.1-14.3 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 12 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 2 97 3 - 2.5-6.6 HB2 LEU 118 - HA GLN 405 far 0 68 0 - 4.0-15.3 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 4.1-6.2 QB GLU 114 - HA GLN 105 far 0 85 0 - 4.8-8.7 QB GLU 114 - HA GLN 405 far 0 85 0 - 5.2-11.1 HG2 PRO 109 - HA GLN 405 far 0 97 0 - 6.9-12.9 QG PRO 126 - HA GLN 405 far 0 65 0 - 7.0-27.5 HB3 PRO 58 - HA GLN 105 far 0 83 0 - 7.8-17.4 QB GLN 59 - HA GLN 105 far 0 92 0 - 8.6-17.8 QB GLN 105 - HA GLN 405 far 0 100 0 - 8.9-12.5 HB2 PRO 112 - HA GLN 105 far 0 100 0 - 9.6-15.5 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 6 assignments used, quality = 0.95: * QG GLN 105 + HA GLN 105 OK 95 100 98 98 2.1-3.3 3.3=89, 3605/3.0=44, ~1216=25, 2.3/517=23...(7) HG2 GLU 114 - HA GLN 105 far 0 97 0 - 3.4-10.7 HG2 GLU 114 - HA GLN 405 far 0 97 0 - 5.6-12.2 HG2 GLN 101 - HA GLN 105 far 0 68 0 - 6.3-10.1 QG GLN 105 - HA GLN 405 far 0 100 0 - 7.5-12.4 HB2 PRO 58 - HA GLN 105 far 0 99 0 - 7.9-18.0 Violated in 2 structures by 0.01 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 1 out of 15 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 121 - QB GLN 405 far 17 100 18 - 1.7-19.4 QA GLY 106 - QB GLN 105 far 0 78 0 - 3.7-3.9 QA GLY 127 - QB GLN 405 far 0 99 0 - 5.3-27.1 HA PHE 92 - QB GLN 105 far 0 85 0 - 6.4-13.6 QA GLY 121 - QB GLN 105 far 0 100 0 - 7.6-10.6 HA PRO 112 - QB GLN 105 far 0 99 0 - 7.8-14.1 HA GLN 91 - QB GLN 105 far 0 100 0 - 8.0-15.3 HA GLN 91 - QB GLN 405 far 0 100 0 - 8.4-17.7 QA GLY 106 - QB GLN 405 far 0 78 0 - 8.7-14.7 HA GLN 105 - QB GLN 405 far 0 100 0 - 8.9-12.5 HB3 SER 111 - QB GLN 405 far 0 83 0 - 9.2-15.1 QA GLY 127 - QB GLN 105 far 0 99 0 - 9.2-20.4 HB3 SER 111 - QB GLN 105 far 0 83 0 - 9.5-14.1 HA GLN 59 - QB GLN 105 far 0 87 0 - 9.7-17.4 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 8 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 1.9-2.0 2.1=100 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 4.1-8.5 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 5.0-11.9 HG2 GLU 114 - QB GLN 405 far 0 97 0 - 6.6-13.2 HB2 PRO 58 - QB GLN 105 far 0 99 0 - 7.4-17.0 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 7.9-10.4 QG GLN 105 - QB GLN 405 far 0 100 0 - 8.5-11.8 HB2 PRO 58 - QB GLN 405 far 0 99 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 2 out of 19 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLN 64 + HA ALA 61 OK 27 84 43 75 1.9-5.0 1.8/2332=36, 3.0/2349=28, 3.0/2329=17, 2330=16...(6) QB GLN 107 - HA ARG 408 far 0 61 0 - 3.6-14.4 HG3 GLU 114 - HA ARG 408 far 0 30 0 - 3.8-12.7 QB GLN 107 - HA ARG 108 far 0 61 0 - 3.9-4.3 QG GLU 125 - HA GLN 407 far 0 100 0 - 4.3-30.3 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 4.7-8.8 QG GLU 125 - HA ARG 408 far 0 60 0 - 5.6-29.7 HB2 PRO 126 - HA GLN 407 far 0 95 0 - 5.9-34.5 QB GLN 107 - HA GLN 407 far 0 100 0 - 6.3-15.5 HB2 GLN 64 - HA ALA 361 far 0 84 0 - 6.6-9.6 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 6.8-11.6 HB VAL 88 - HA ALA 361 far 0 67 0 - 6.9-11.6 HG3 GLU 114 - HA GLN 407 far 0 60 0 - 7.1-14.9 QG GLU 125 - HA GLN 107 far 0 100 0 - 7.2-19.8 HB2 PRO 126 - HA ARG 408 far 0 53 0 - 8.0-32.4 HB VAL 88 - HA ALA 61 far 0 67 0 - 8.1-11.4 HB VAL 119 - HA ARG 408 far 0 30 0 - 8.2-20.1 HB VAL 119 - HA GLN 407 far 0 60 0 - 9.8-20.9 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 10 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-3.4 3.4=100 QG GLN 107 - HA ARG 408 far 2 61 3 - 3.4-16.3 QG GLN 107 - HA ARG 108 far 0 61 0 - 4.8-6.1 QG GLN 107 - HA GLN 407 far 0 100 0 - 5.7-16.4 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 7.1-8.4 HG3 GLN 59 - HA ALA 361 far 0 91 0 - 7.7-10.7 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 9.0-15.8 HG2 GLU 113 - HA ARG 108 far 0 33 0 - 9.0-15.7 HG2 GLU 113 - HA ARG 408 far 0 33 0 - 9.1-17.3 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-2.5 2.5=100 HA ARG 108 - QB GLN 407 far 2 96 3 - 3.6-14.4 HA ARG 108 - QB GLN 107 far 0 96 0 - 3.9-4.3 HA GLN 107 - QB GLN 407 far 0 100 0 - 6.3-15.5 HA LEU 122 - QB GLN 107 far 0 89 0 - 7.0-11.5 HB2 SER 111 - QB GLN 407 far 0 87 0 - 7.9-14.5 HB2 SER 111 - QB GLN 107 far 0 87 0 - 9.4-11.4 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 6 assignments used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 1.9-2.0 2.1=100 QG GLN 107 - QB GLN 407 far 0 100 0 - 6.0-12.7 HG2 GLU 113 - QB GLN 107 far 0 65 0 - 7.0-13.9 HG2 GLU 113 - QB GLN 407 far 0 65 0 - 8.0-16.5 HG3 GLN 59 - QB GLN 407 far 0 97 0 - 8.6-14.9 HG3 GLN 59 - QB GLN 107 far 0 97 0 - 8.7-18.5 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 8 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 113 - HA PRO 409 far 2 68 3 - 3.6-15.0 HB2 PRO 109 - HA PRO 409 far 0 100 0 - 4.0-10.0 HG LEU 93 - HA PRO 109 far 0 99 0 - 6.2-12.5 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 6.3-10.7 HB VAL 104 - HA PRO 109 far 0 71 0 - 7.3-10.0 HB VAL 104 - HA PRO 409 far 0 71 0 - 8.0-14.2 HG LEU 93 - HA PRO 409 far 0 99 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 4.16 A increased from 3.70 A): 2 out of 11 assignments used, quality = 1.00: * HG2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 QB GLU 114 + HA PRO 109 OK 78 99 80 98 1.5-4.7 3856=77, 2.5/3867=46, 2.5/3862=41, 477/2.3=35...(11) QB GLU 114 - HA PRO 409 far 12 99 13 - 3.5-7.9 HG2 PRO 109 - HA PRO 409 far 5 100 5 - 2.3-11.2 QB GLN 105 - HA PRO 409 far 0 97 0 - 5.5-14.8 HB2 LEU 118 - HA PRO 109 far 0 92 0 - 5.6-8.8 HB2 LEU 118 - HA PRO 409 far 0 92 0 - 6.8-13.1 QB GLN 105 - HA PRO 109 far 0 97 0 - 7.2-10.6 HB2 PRO 112 - HA PRO 409 far 0 99 0 - 7.5-14.5 QB GLN 59 - HA PRO 409 far 0 100 0 - 9.4-14.9 QB GLU 85 - HA PRO 109 far 0 89 0 - 9.7-16.9 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 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 5 100 5 - 3.9-12.7 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 3 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100 HA PRO 109 - HB2 PRO 409 far 0 100 0 - 4.0-10.0 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 3.01 A increased from 2.54 A): 2 out of 18 assignments used, quality = 1.00: * HG2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 + HB2 PRO 109 OK 63 99 78 82 1.6-3.9 1282/3704=32, 3856/2.3=28, 3680/2.3=15, ~3867=14...(12) HG2 PRO 109 - HB2 PRO 409 far 5 100 5 - 1.9-11.3 QB GLU 114 - HB2 PRO 409 far 2 99 3 - 1.8-6.8 HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 3.6-7.3 QB GLN 105 - HB2 PRO 409 far 0 97 0 - 5.8-14.6 HB2 PRO 112 - HB2 PRO 409 far 0 99 0 - 6.1-13.1 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 6.4-10.0 HB2 LEU 118 - HB2 PRO 409 far 0 92 0 - 6.5-11.9 HG3 PRO 98 - HB3 PRO 426 far 0 97 0 - 6.8-35.7 QB GLN 105 - HB3 PRO 426 far 0 93 0 - 7.7-28.6 QB GLN 59 - HB2 PRO 409 far 0 100 0 - 7.8-13.2 HB2 GLU 60 - HB3 PRO 426 far 0 78 0 - 8.4-27.1 HG3 PRO 97 - HB3 PRO 426 far 0 97 0 - 8.5-29.7 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 8.5-15.3 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.6-10.5 QB GLN 59 - HB3 PRO 426 far 0 97 0 - 8.7-22.2 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 9.9-16.7 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 2 assignments used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 109 - HB2 PRO 409 far 5 100 5 - 3.1-12.8 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 8 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 110 - HA3 GLY 410 far 3 100 3 - 1.9-7.5 HD3 PRO 112 - HA3 GLY 410 far 0 95 0 - 4.2-10.8 HA VAL 104 - HA3 GLY 410 far 0 78 0 - 4.6-18.2 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 5.2-7.2 HA GLU 113 - HA3 GLY 410 far 0 81 0 - 5.4-13.5 HA GLU 113 - HA3 GLY 110 far 0 81 0 - 8.3-10.7 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 9.1-12.9 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 4 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HA2 GLY 410 far 3 100 3 - 1.9-7.5 HB2 SER 111 - HA2 GLY 410 far 2 60 3 - 1.9-9.4 HB2 SER 111 - HA2 GLY 110 far 0 60 0 - 5.2-5.9 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 2 out of 15 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 112 + HA PRO 412 OK 35 100 38 94 1.2-7.7 486=26, 2.3/1052=17, 2.3/1049=16, 1.8/1042=15...(29) QB GLU 114 - HA PRO 412 far 5 90 5 - 2.9-8.1 QB GLU 114 - HA PRO 112 far 0 90 0 - 4.3-6.3 QB GLU 85 - HA PRO 112 far 0 71 0 - 5.2-11.9 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.3-8.4 QB GLN 59 - HA PRO 412 far 0 96 0 - 5.9-10.4 HB2 LEU 118 - HA PRO 412 far 0 76 0 - 6.3-13.4 HG2 PRO 109 - HA PRO 412 far 0 99 0 - 6.3-10.1 QB GLN 59 - HA PRO 112 far 0 96 0 - 6.3-12.4 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 6.9-12.4 QB GLU 85 - HA PRO 412 far 0 71 0 - 7.4-13.1 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 7.5-10.9 HB3 PRO 58 - HA PRO 412 far 0 76 0 - 7.5-10.8 QB GLN 105 - HA PRO 112 far 0 100 0 - 7.8-14.1 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 112 + HA PRO 412 OK 44 100 45 98 0.9-8.8 1049=29, 1.8/1052=28, 2.3/486=24, 3785/2.3=23...(25) HB3 CYS 69 - HA PRO 412 far 0 63 0 - 10.0-16.9 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 2 out of 13 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 112 + HB2 PRO 412 OK 34 100 38 92 1.2-7.7 484=23, 1052/2.3=16, 1049/2.3=15, 1042/1.8=14...(28) HB3 SER 111 - HB2 PRO 412 far 0 93 0 - 3.9-9.4 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 4.0-10.0 HA GLN 91 - HB2 PRO 412 far 0 97 0 - 4.3-12.3 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 5.0-6.9 HA PHE 92 - HB2 PRO 412 far 0 95 0 - 5.5-9.8 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 6.1-11.3 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 6.2-9.8 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 6.4-11.8 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 8.4-16.2 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 9.0-13.2 HA GLN 105 - HB2 PRO 112 far 0 99 0 - 9.6-15.5 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): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 112 + HB2 PRO 412 OK 32 100 33 98 1.5-7.1 3784=24, 3785/1.8=20, 1049/2.3=17, 1.8/3797=15...(43) HB3 CYS 69 - HB2 PRO 412 far 0 63 0 - 8.9-15.0 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 9.3-14.7 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 15 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HA GLU 413 far 15 100 15 - 1.2-8.3 HG LEU 93 - HA GLU 413 far 0 83 0 - 3.9-11.6 HG LEU 93 - HA GLU 113 far 0 83 0 - 3.9-12.5 HG LEU 68 - HA ARG 366 far 0 37 0 - 4.2-13.1 HB2 PRO 109 - HA GLU 413 far 0 68 0 - 4.3-12.4 HG LEU 68 - HA ARG 66 far 0 37 0 - 5.5-8.9 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 5.7-8.6 HB2 GLU 81 - HA ARG 366 far 0 57 0 - 5.8-16.1 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 6.9-15.8 QB GLU 76 - HA ARG 366 far 0 32 0 - 8.4-17.0 QB GLN 82 - HA ARG 366 far 0 44 0 - 8.4-15.4 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 9.2-21.1 QB GLU 76 - HA ARG 66 far 0 32 0 - 9.5-16.3 HB3 GLU 60 - HA GLU 413 far 0 96 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.81 A increased from 3.39 A): 2 out of 11 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-3.8 3.9=94, 3851/3.0=72, 1.8/492=66, 1267/2.9=35...(14) HG3 GLU 113 + HA GLU 413 OK 26 100 35 74 1.4-8.1 3839/1623=23, 1431=20, 3820/3.0=14, 3819/3.6=11...(14) HG3 GLU 67 - HA ARG 366 far 0 26 0 - 4.0-10.7 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 4.4-6.4 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 6.8-11.5 HG3 GLU 81 - HA ARG 366 far 0 57 0 - 7.3-16.7 HB2 MET 83 - HA ARG 366 far 0 57 0 - 7.5-14.1 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 8.2-12.3 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 9.2-17.4 HB2 MET 83 - HA ARG 66 far 0 57 0 - 9.3-13.3 HG3 GLU 81 - HA GLU 113 far 0 100 0 - 9.8-20.7 Violated in 0 structures by 0.00 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 16 assignments used, quality = 0.90: * HG2 GLU 113 + HA GLU 113 OK 90 100 90 100 2.1-3.9 3.9=85, 1.8/1431=57, ~3851=39, 3818/2.9=36...(14) HG2 GLU 113 - HA GLU 413 poor 15 100 23 66 2.6-8.3 1429=15, 1.8/491=15, 3818/3.0=10, 3817/3.6=9...(12) QB GLU 90 - HA ARG 66 far 1 56 3 - 3.2-11.7 QB GLU 90 - HA ARG 366 far 0 56 0 - 3.8-11.9 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 4.1-6.5 HG3 GLN 59 - HA GLU 113 far 0 90 0 - 4.7-10.3 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 7.0-12.1 QB GLU 90 - HA GLU 413 far 0 99 0 - 7.5-14.0 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 7.9-10.0 HG3 GLN 71 - HA ARG 366 far 0 47 0 - 8.3-15.7 HG3 GLN 64 - HA ARG 366 far 0 46 0 - 8.3-12.2 QG GLN 82 - HA ARG 366 far 0 41 0 - 8.5-16.2 QG GLN 107 - HA GLU 113 far 0 65 0 - 8.8-13.2 QG GLN 107 - HA GLU 413 far 0 65 0 - 9.0-17.3 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 9.2-15.8 QB GLU 90 - HA GLU 113 far 0 99 0 - 9.8-12.4 Violated in 4 structures by 0.02 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 25 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 113 - HB2 GLU 413 far 13 100 13 - 1.2-8.3 HD3 PRO 112 - HB2 GLU 413 far 2 99 3 - 3.0-9.9 HA2 GLY 110 - HB2 GLU 413 far 2 81 3 - 2.1-13.3 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 4.3-7.0 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.2-5.8 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 5.5-11.7 HA ARG 66 - HB2 GLU 381 far 0 67 0 - 5.8-16.1 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 6.0-16.7 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 6.2-10.6 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 6.3-7.1 HD2 PRO 126 - QB GLU 399 far 0 36 0 - 6.6-29.3 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 6.7-10.5 HD3 PRO 58 - QB GLU 399 far 0 46 0 - 6.8-11.7 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 6.9-15.8 HD3 PRO 58 - QB GLU 99 far 0 46 0 - 7.5-18.6 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 8.2-16.9 HA VAL 104 - QB GLU 99 far 0 59 0 - 8.7-10.3 HA VAL 104 - HB2 GLU 413 far 0 100 0 - 8.8-18.2 HA LEU 62 - HB2 GLU 381 far 0 53 0 - 9.0-20.1 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 9.2-21.1 HA3 GLY 94 - HB2 GLU 113 far 0 97 0 - 9.3-17.6 HA LYS 80 - HB2 GLU 381 far 0 64 0 - 9.5-15.8 HA2 GLY 110 - HB2 GLU 81 far 0 47 0 - 9.9-21.7 HD3 PRO 112 - HB2 GLU 381 far 0 64 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 3.01 A increased from 2.83 A): 2 out of 13 assignments used, quality = 1.00: * HG3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 66 66 100 100 2.2-3.0 2.9=100 HG3 GLU 113 - HB2 GLU 413 far 5 100 5 - 1.8-6.9 HB2 MET 83 - HB2 GLU 381 far 2 66 3 - 1.9-15.5 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 6.5-9.9 HG3 PRO 58 - QB GLU 399 far 0 28 0 - 7.3-11.9 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 7.3-19.3 HG3 GLU 67 - HB2 GLU 381 far 0 31 0 - 8.0-20.9 HG3 PRO 58 - HB2 GLU 413 far 0 60 0 - 8.9-13.9 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 8.9-17.2 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 8.9-14.6 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 9.0-19.2 HG3 GLU 81 - HB2 GLU 381 far 0 66 0 - 9.7-16.7 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 16 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 113 - HB2 GLU 413 far 5 100 5 - 1.7-6.6 QG GLN 82 - HB2 GLU 381 far 0 49 0 - 3.8-17.8 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 3.8-7.4 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 4.8-11.0 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 5.3-9.0 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 6.5-20.6 HG3 GLN 71 - HB2 GLU 381 far 0 55 0 - 7.5-21.8 QB GLU 90 - HB2 GLU 413 far 0 99 0 - 8.2-15.7 QG GLN 107 - HB2 GLU 413 far 0 65 0 - 8.5-18.4 HG3 GLN 71 - HB2 GLU 81 far 0 55 0 - 8.9-21.2 HG3 GLN 64 - HB2 GLU 381 far 0 53 0 - 9.0-24.0 QG GLN 107 - HB2 GLU 113 far 0 65 0 - 9.1-13.8 QG GLN 82 - HB2 GLU 113 far 0 83 0 - 9.3-17.8 QB GLU 90 - HB2 GLU 81 far 0 65 0 - 9.5-16.2 QB GLU 90 - HB2 GLU 113 far 0 99 0 - 9.7-14.4 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; 3.83 A increased from 3.23 A): 1 out of 18 assignments used, quality = 0.96: * HG3 GLU 114 + HA GLU 114 OK 96 100 98 99 2.1-3.7 4.0=85, 3865/3.6=44, ~1276=40, 3864/3.0=38...(10) HG3 GLU 114 - HA GLU 414 poor 18 100 25 73 2.0-9.2 3863/555=25, 1.8/1444=18, 2.5/509=16, 1446=14...(12) QB GLN 107 - HA GLU 414 far 0 60 0 - 4.5-13.7 QB GLN 107 - HA GLU 114 far 0 60 0 - 4.8-9.3 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 5.9-7.3 HB VAL 119 - HA GLU 414 far 0 100 0 - 6.2-14.0 QG GLU 54 - HA TYR 52 far 0 67 0 - 6.4-7.5 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 6.5-8.9 HB2 LEU 89 - HA GLU 414 far 0 100 0 - 7.6-14.5 HB2 GLN 64 - HA TYR 352 far 0 60 0 - 8.1-16.4 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 8.2-10.7 HB VAL 119 - HA GLU 114 far 0 100 0 - 8.4-10.2 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 8.6-13.0 HG2 PRO 58 - HA GLU 414 far 0 98 0 - 8.7-10.9 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 9.0-12.9 HB VAL 119 - HA TYR 352 far 0 69 0 - 9.2-11.8 HG2 PRO 58 - HA TYR 352 far 0 65 0 - 9.8-13.4 HG3 GLU 85 - HA GLU 114 far 0 97 0 - 9.9-18.1 Violated in 3 structures by 0.01 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 2 out of 23 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLU 114 + HA GLU 414 OK 20 100 35 58 1.8-7.0 3857/555=18, 509=17, 2.5/1444=9, 3858/3.0=8...(11) HG2 PRO 109 - HA GLU 114 far 17 99 18 - 1.7-8.1 HB2 GLU 60 - HA TYR 352 poor 15 61 25 - 2.3-16.1 HG2 PRO 109 - HA GLU 414 lone 3 99 28 10 1.0-12.0 1260/555=7, 5.0/3875=3 HB2 LEU 118 - HA GLU 414 far 2 99 3 - 2.3-12.2 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 4.2-9.1 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 4.8-7.2 QB GLN 105 - HA GLU 414 far 0 85 0 - 5.0-15.4 QB GLN 59 - HA TYR 352 far 0 68 0 - 5.0-14.4 HB2 PRO 112 - HA GLU 414 far 0 90 0 - 6.5-11.3 QB GLN 59 - HA GLU 114 far 0 100 0 - 6.7-12.0 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 6.8-9.2 QB GLN 59 - HA GLU 414 far 0 100 0 - 6.9-10.4 QB GLN 59 - HA TYR 52 far 0 68 0 - 7.2-8.9 HG3 PRO 97 - HA TYR 352 far 0 59 0 - 7.2-8.3 QB GLN 105 - HA GLU 114 far 0 85 0 - 7.9-11.6 HG3 PRO 98 - HA TYR 52 far 0 61 0 - 8.3-22.8 HB3 GLN 64 - HA TYR 352 far 0 38 0 - 8.5-18.1 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 8.8-11.8 QB GLU 85 - HA GLU 114 far 0 98 0 - 9.7-15.0 QB GLU 67 - HA TYR 352 far 0 65 0 - 9.7-17.7 QG GLU 90 - HA TYR 52 far 0 39 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 4.17 A increased from 3.34 A): 2 out of 13 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 2.3-4.1 4.0=100 HG2 GLU 114 + HA GLU 414 OK 35 100 43 83 1.4-9.9 1259/555=39, 1444=26, 2.5/509=18, 3869/3.0=15...(11) HG2 GLU 60 - HA TYR 352 poor 13 56 50 46 2.3-17.8 ~2253=28, ~794=24 QG GLN 105 - HA GLU 414 far 2 97 3 - 3.6-14.7 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 4.7-8.3 HG2 GLU 60 - HA TYR 52 far 0 56 0 - 5.1-8.8 QG GLN 105 - HA GLU 114 far 0 97 0 - 7.3-11.8 HG2 GLN 101 - HA TYR 352 far 0 56 0 - 7.8-12.1 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 7.9-18.4 HB2 PRO 58 - HA GLU 414 far 0 100 0 - 8.3-12.5 HB2 PRO 58 - HA TYR 352 far 0 68 0 - 9.2-11.0 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 9.2-13.8 HG2 GLN 101 - HA GLU 414 far 0 90 0 - 9.8-18.2 Violated in 2 structures by 0.00 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.5 2.5=100 HA GLU 114 + QB GLU 414 OK 27 100 43 64 1.8-7.0 503=17, 555/1260=16, 1444/2.5=11, 3.0/3858=9...(14) HA GLU 85 - QB GLU 414 far 0 93 0 - 9.8-15.9 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 HG3 GLU 114 - QB GLU 414 far 15 100 15 - 2.2-6.3 QB GLN 107 - QB GLU 414 far 2 60 3 - 2.8-10.7 QB GLN 107 - QB GLU 114 far 0 60 0 - 4.6-7.3 HB2 LEU 89 - QB GLU 414 far 0 100 0 - 5.2-12.0 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 6.2-10.3 HB VAL 119 - QB GLU 414 far 0 100 0 - 7.5-12.8 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 8.0-13.2 HB VAL 119 - QB GLU 114 far 0 100 0 - 8.1-10.2 HG2 PRO 58 - QB GLU 414 far 0 98 0 - 8.7-11.4 HG3 GLU 85 - QB GLU 414 far 0 97 0 - 8.8-16.4 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 9.4-14.6 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 8 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 GLU 114 - QB GLU 414 poor 12 100 23 53 1.7-6.9 1444/2.5=11, 3869/3.1=9, 4.0/509=8, 1259/3857=7...(14) QG GLN 105 - QB GLU 414 far 0 97 0 - 3.7-11.3 QG GLN 105 - QB GLU 114 far 0 97 0 - 5.2-9.7 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 7.4-13.7 HB2 PRO 58 - QB GLU 414 far 0 100 0 - 8.7-12.5 HG2 GLU 85 - QB GLU 414 far 0 100 0 - 9.6-17.5 HG2 GLN 101 - QB GLU 114 far 0 90 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 1 out of 8 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - HA ALA 416 far 14 95 15 - 2.0-8.9 QB ALA 115 - HA ALA 415 far 5 100 5 - 2.7-6.7 QB ALA 115 - HA ALA 116 far 0 95 0 - 3.5-3.8 HG LEU 62 - HA ALA 416 far 0 88 0 - 4.3-11.1 HG LEU 62 - HA ALA 116 far 0 88 0 - 5.1-12.3 HG LEU 62 - HA ALA 115 far 0 96 0 - 7.1-14.3 HG LEU 62 - HA ALA 415 far 0 96 0 - 7.2-12.7 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.89 A): 1 out of 11 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 415 far 5 100 5 - 2.7-6.7 HA ALA 116 - QB ALA 415 far 5 96 5 - 2.0-8.9 HA GLN 59 - QB ALA 115 far 0 85 0 - 3.3-10.4 HA LEU 89 - QB ALA 415 far 0 100 0 - 3.5-9.4 HA ALA 116 - QB ALA 115 far 0 96 0 - 3.5-3.8 HA GLN 59 - QB ALA 415 far 0 85 0 - 4.8-7.2 HA LEU 89 - QB ALA 115 far 0 100 0 - 4.8-8.1 QA GLY 106 - QB ALA 115 far 0 92 0 - 6.7-8.9 QA GLY 106 - QB ALA 415 far 0 92 0 - 8.1-11.6 HA LEU 65 - QB ALA 115 far 0 85 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 116 + HA ALA 116 OK 100 100 - 100 HA ALA 115 + HA ALA 115 OK 88 88 - 100 Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 416 far 10 100 10 - 2.4-8.0 QB ALA 116 - HA ALA 415 poor 8 95 35 23 1.5-10.0 8324=8, 1285/3.0=6, ~1691=4, ~1691=4 QB ALA 116 - HA ALA 115 far 0 95 0 - 4.7-5.0 Violated in 0 structures by 0.00 A. Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 10 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 116 - QB ALA 416 far 8 100 8 - 2.4-8.0 HA ALA 115 - QB ALA 416 lone 6 96 33 19 1.5-10.0 518=6, 3.0/1285=5, ~1691=3, ~1691=3 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.7-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.7-10.3 HA LEU 89 - QB ALA 416 far 0 97 0 - 6.4-10.0 QA GLY 106 - QB ALA 416 far 0 65 0 - 6.5-15.7 HA LEU 65 - QB ALA 416 far 0 99 0 - 8.0-13.4 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 8.8-17.8 QA GLY 106 - QB ALA 116 far 0 65 0 - 9.3-11.4 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 417 far 0 78 0 - 5.3-18.2 QG ARG 108 - HA ALA 417 far 0 99 0 - 5.4-20.3 QB ALA 63 - HA ALA 417 far 0 65 0 - 6.3-15.4 HB2 LEU 96 - HA GLU 353 far 0 75 0 - 7.2-12.2 QB ALA 117 - HA ALA 417 far 0 100 0 - 7.4-9.9 QB ALA 63 - HA GLU 353 far 0 62 0 - 7.8-19.6 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 8.9-19.3 HB2 LEU 96 - HA ALA 117 far 0 78 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 1 out of 12 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 60 - QB ALA 63 far 0 49 0 - 2.9-5.2 HA GLU 60 - QB ALA 363 far 0 49 0 - 4.6-9.6 HA GLU 67 - QB ALA 63 far 0 31 0 - 5.2-9.3 HA GLU 67 - QB ALA 363 far 0 31 0 - 6.2-12.6 HA ALA 117 - QB ALA 363 far 0 64 0 - 6.3-15.4 HA THR 56 - QB ALA 363 far 0 57 0 - 6.7-15.5 HA THR 56 - QB ALA 63 far 0 57 0 - 7.0-10.7 HA ALA 117 - QB ALA 417 far 0 100 0 - 7.4-9.9 HA GLU 53 - QB ALA 363 far 0 61 0 - 7.8-19.6 HA GLU 60 - QB ALA 417 far 0 87 0 - 8.4-13.3 HA THR 56 - QB ALA 417 far 0 96 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 117 + QB ALA 117 OK 100 100 - 100 QB ALA 63 + QB ALA 63 OK 35 35 - 100 Peak 525 from c13no.peaks (4.19, 4.19, 57.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 118 + HA LEU 118 OK 100 100 - 100 Peak 526 from c13no.peaks (2.12, 4.19, 57.59 ppm; 3.70 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.8-3.0 3.0=100 QB GLN 105 - HA LEU 418 far 9 68 13 - 2.6-17.6 QB GLU 114 - HA LEU 418 far 0 99 0 - 4.4-10.6 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 4.6-9.8 HG2 PRO 109 - HA LEU 418 far 0 92 0 - 5.0-15.9 QB GLU 114 - HA LEU 118 far 0 99 0 - 5.5-8.1 HB2 LEU 118 - HA LEU 418 far 0 100 0 - 6.8-13.3 QB GLN 105 - HA LEU 118 far 0 68 0 - 7.3-9.0 QB GLN 59 - HA LEU 418 far 0 97 0 - 7.6-12.2 QB GLN 59 - HA LEU 118 far 0 97 0 - 8.4-15.8 Violated in 0 structures by 0.00 A. Peak 527 from c13no.peaks (1.47, 4.19, 57.59 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.6 3.0=100 QB ALA 102 - HA LEU 418 far 0 83 0 - 4.8-18.7 HB3 LEU 118 - HA LEU 418 far 0 100 0 - 6.7-13.8 QB ALA 102 - HA LEU 118 far 0 83 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.68 A increased from 3.46 A): 1 out of 13 assignments used, quality = 0.95: * HG LEU 118 + HA LEU 118 OK 95 100 95 100 2.4-3.8 2.1/887=88, 888=81, 3912/3.0=57, 2.1/529=52...(9) HG LEU 122 - HA LEU 118 far 0 100 0 - 4.0-8.6 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 4.9-7.9 HB3 GLN 101 - HA LEU 418 far 0 90 0 - 6.3-18.8 HB3 GLU 113 - HA LEU 418 far 0 90 0 - 6.4-16.5 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 6.7-14.2 HG LEU 118 - HA LEU 418 far 0 100 0 - 6.7-12.5 HB3 GLU 113 - HA LEU 118 far 0 90 0 - 7.5-13.1 HB2 LEU 93 - HA LEU 118 far 0 100 0 - 8.6-14.2 HB2 LEU 93 - HA LEU 418 far 0 100 0 - 8.9-16.5 HB3 ARG 103 - HA LEU 418 far 0 87 0 - 9.0-18.6 HB3 PRO 112 - HA LEU 418 far 0 68 0 - 9.2-17.0 HB3 GLN 101 - HA LEU 118 far 0 90 0 - 9.9-12.0 Violated in 3 structures by 0.02 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 2 out of 6 assignments used, quality = 0.69: * QD1 LEU 118 + HA LEU 118 OK 53 100 55 97 1.7-4.0 2.1/887=68, 3.9=46, 2.1/528=45, 3921/3.0=34...(10) QD2 LEU 118 + HA LEU 118 OK 33 89 38 98 1.8-4.0 887=89, 2.1/528=45, 3916/3.0=35, ~3912=18...(9) QD2 LEU 118 - HA LEU 418 far 0 89 0 - 4.4-9.5 QD1 LEU 93 - HA LEU 418 far 0 100 0 - 4.9-11.1 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 5.4-10.9 QD1 LEU 118 - HA LEU 418 far 0 100 0 - 6.4-12.1 Violated in 1 structures by 0.00 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 2 out of 8 assignments used, quality = 0.67: QD1 LEU 118 + HA LEU 118 OK 47 89 55 97 1.7-4.0 2.1/887=68, 3.9=46, 2.1/528=45, 3921/3.0=30...(10) * QD2 LEU 118 + HA LEU 118 OK 38 100 38 100 1.8-4.0 887=100, 2.1/528=45, 3916/3.0=39, ~3912=18...(9) QD2 LEU 118 - HA LEU 418 far 0 100 0 - 4.4-9.5 QD1 LEU 93 - HA LEU 418 far 0 83 0 - 4.9-11.1 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 5.4-10.9 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 5.6-8.4 QD1 LEU 118 - HA LEU 418 far 0 89 0 - 6.4-12.1 QG2 ILE 100 - HA LEU 418 far 0 92 0 - 9.3-14.7 Violated in 1 structures by 0.00 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.8-3.0 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 5.8-8.2 HA LEU 118 - HB2 LEU 418 far 0 100 0 - 6.8-13.3 HA2 GLY 57 - HB2 LEU 418 far 0 90 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 532 from c13no.peaks (2.12, 2.12, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 118 + HB2 LEU 118 OK 100 100 - 100 Peak 533 from c13no.peaks (1.47, 2.12, 43.00 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 102 - HB2 LEU 418 far 0 83 0 - 7.1-16.5 HB3 LEU 118 - HB2 LEU 418 far 0 100 0 - 7.1-11.8 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 1 out of 14 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 118 - HB2 LEU 418 far 0 100 0 - 4.4-10.9 HG LEU 122 - HB2 LEU 118 far 0 100 0 - 4.6-9.6 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 5.5-7.6 HB3 GLU 113 - HB2 LEU 418 far 0 90 0 - 5.6-16.2 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 5.7-12.0 HB2 LEU 93 - HB2 LEU 418 far 0 100 0 - 6.2-14.2 HB3 PRO 112 - HB2 LEU 418 far 0 68 0 - 6.6-15.8 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 7.8-11.6 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 7.9-9.7 HB3 GLN 101 - HB2 LEU 418 far 0 90 0 - 7.9-15.9 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 8.3-15.3 HB3 PRO 112 - HB2 LEU 118 far 0 68 0 - 9.7-13.1 HB3 GLU 125 - HB2 LEU 418 far 0 100 0 - 9.7-24.6 Violated in 0 structures by 0.00 A. Peak 535 from c13no.peaks (0.93, 2.12, 43.00 ppm; 3.44 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-3.2 3.1=100 QD1 LEU 93 - HB2 LEU 418 far 5 100 5 - 2.7-9.3 QD1 LEU 93 - HB2 LEU 118 far 2 100 3 - 2.9-8.6 QD2 LEU 118 - HB2 LEU 418 far 0 89 0 - 4.0-8.1 QD1 LEU 118 - HB2 LEU 418 far 0 100 0 - 4.9-10.6 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 7.3-10.3 QG1 VAL 88 - HB2 LEU 418 far 0 71 0 - 9.8-15.5 QG1 VAL 88 - HB2 LEU 118 far 0 71 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.2-3.2 3.1=100 QD1 LEU 93 - HB2 LEU 418 far 4 83 5 - 2.7-9.3 QD1 LEU 93 - HB2 LEU 118 far 2 83 3 - 2.9-8.6 QD2 LEU 118 - HB2 LEU 418 far 0 100 0 - 4.0-8.1 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 4.7-8.1 QD1 LEU 118 - HB2 LEU 418 far 0 89 0 - 4.9-10.6 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 7.3-10.3 QG1 VAL 88 - HB2 LEU 418 far 0 99 0 - 9.8-15.5 QG1 VAL 88 - HB2 LEU 118 far 0 99 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.6 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.1-7.2 HA LEU 118 - HB3 LEU 418 far 0 100 0 - 6.7-13.8 Violated in 0 structures by 0.00 A. Peak 538 from c13no.peaks (2.12, 1.47, 43.00 ppm; 3.34 A): 1 out of 23 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 4.0-8.0 QB GLU 114 - HB3 LEU 418 far 0 99 0 - 4.0-10.2 QB GLN 105 - HB3 LEU 418 far 0 68 0 - 4.8-16.0 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 5.2-7.8 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 5.3-7.4 HG2 PRO 109 - HB3 LEU 418 far 0 92 0 - 5.6-14.8 HB2 LEU 118 - HB3 LEU 418 far 0 100 0 - 7.1-11.8 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 7.6-16.3 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 8.6-13.1 HB2 PRO 112 - HB3 LEU 418 far 0 76 0 - 9.7-17.1 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): 1 out of 19 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 122 - HB3 LEU 118 far 0 100 0 - 4.4-9.0 HG LEU 118 - HB3 LEU 418 far 0 100 0 - 4.7-11.7 HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 5.0-7.2 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 6.6-13.5 HB3 GLU 113 - HB3 LEU 418 far 0 90 0 - 6.7-17.2 HB2 LEU 93 - HB3 LEU 418 far 0 100 0 - 7.6-15.3 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 7.7-15.5 HB3 PRO 112 - HB3 LEU 418 far 0 68 0 - 8.0-16.7 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 8.2-11.1 HB3 GLN 101 - HB3 LEU 418 far 0 90 0 - 8.4-17.1 HB3 GLU 113 - HB3 LEU 118 far 0 90 0 - 8.5-13.1 HB3 GLU 125 - HB3 LEU 418 far 0 100 0 - 9.5-25.4 Violated in 0 structures by 0.00 A. Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.27 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.0-3.1 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.1-3.2 3.1=100 QD1 LEU 93 - HB3 LEU 418 far 0 100 0 - 3.8-10.3 QD2 LEU 118 - HB3 LEU 418 far 0 89 0 - 4.0-8.3 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 4.3-9.8 QD1 LEU 118 - HB3 LEU 418 far 0 100 0 - 5.1-10.6 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 8.7-12.0 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 16 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.0-3.1 3.1=100 QG1 VAL 77 -?HB3 LEU 73 far 1 49 3 - 3.3-6.7 QD1 LEU 93 - HB3 LEU 418 far 0 83 0 - 3.8-10.3 QD2 LEU 118 - HB3 LEU 418 far 0 100 0 - 4.0-8.3 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 4.3-9.8 QD1 LEU 118 - HB3 LEU 418 far 0 89 0 - 5.1-10.6 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 5.6-8.9 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 8.7-12.0 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): 1 out of 10 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 58 - HA VAL 419 far 0 98 0 - 5.2-8.3 QB GLN 107 - HA VAL 119 far 0 60 0 - 5.9-9.0 HG2 PRO 58 - HA VAL 119 far 0 98 0 - 7.3-14.5 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 7.5-9.6 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 7.7-12.0 HG3 GLU 114 - HA VAL 419 far 0 100 0 - 8.1-14.7 QG GLU 54 - HA VAL 419 far 0 99 0 - 9.0-12.9 QB GLN 107 - HA VAL 419 far 0 60 0 - 9.3-16.9 HB VAL 119 - HA VAL 419 far 0 100 0 - 9.9-13.0 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 2 assignments used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-3.1 3.2=100 QG1 VAL 119 - HA VAL 419 far 0 100 0 - 7.6-10.5 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 2.2-3.2 3.2=100 QG2 VAL 119 - HA VAL 419 far 0 100 0 - 7.9-12.3 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 2.2-3.0 3.0=100 HA VAL 119 - HB VAL 419 far 0 100 0 - 9.9-13.0 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 2 assignments used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB VAL 419 far 0 100 0 - 6.4-9.5 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 119 - HB VAL 419 far 0 100 0 - 6.7-11.1 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.5-3.0 3.0=100 QB TYR 52 - HA ASP 420 far 0 83 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 4.1-12.5 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 HG2 GLN 64 - HB2 ASP 420 far 0 99 0 - 9.6-20.7 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 5.1-12.2 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 QB TYR 52 - HB3 ASP 420 far 0 83 0 - 7.3-13.1 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 9.6-18.1 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 3 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 far 2 92 3 - 2.7-8.6 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.1-7.3 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.79 A increased from 3.19 A): 1 out of 5 assignments used, quality = 0.95: * HG LEU 122 + HA LEU 122 OK 95 100 95 100 2.4-4.3 3.7=100 HB3 GLU 125 - HA LEU 122 far 15 100 15 - 2.1-9.2 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 4.0-7.0 HB3 GLN 101 - HA LEU 422 far 0 90 0 - 6.8-24.3 HG LEU 118 - HA LEU 122 far 0 100 0 - 8.1-11.7 Violated in 2 structures by 0.03 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.56 A increased from 2.84 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.0-3.5 934=77, 3991/2.9=42, ~4014=33, ~4013=31...(19) ! QD1 LEU 122 - HA LEU 122 far 18 100 18 - 1.8-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.0-7.8 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 6.6-8.6 QQG VAL 104 - HA LEU 422 far 0 100 0 - 8.1-15.4 Violated in 0 structures by 0.00 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.56 A increased from 2.84 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.0-3.5 934=77, 3991/2.9=42, ~4014=33, ~4013=31...(19) QD1 LEU 122 - HA LEU 122 far 17 100 18 - 1.8-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.0-7.8 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 6.6-8.6 QQG VAL 104 - HA LEU 422 far 0 100 0 - 8.1-15.4 Violated in 0 structures by 0.00 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 123 - HB2 LEU 122 far 0 90 0 - 4.1-5.7 HA ARG 108 - HB2 LEU 422 far 0 100 0 - 8.0-23.6 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 8.5-13.3 HA3 GLY 110 - HB2 LEU 422 far 0 57 0 - 9.6-23.4 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 6 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 23 87 38 70 1.8-4.9 3556/3.1=25, ~3543=21, 1.8/448=15, ~4007=14...(9) HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 4.4-10.2 HB3 GLN 101 - HB2 LEU 422 far 0 90 0 - 6.3-22.0 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 7.4-11.1 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 7.5-10.6 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.7 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.1-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.0-6.3 QD1 ILE 100 - HB2 LEU 122 far 0 97 0 - 4.2-7.1 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 8.1-13.7 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.7 3.1=100 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.0-6.3 QD1 ILE 100 - HB2 LEU 122 far 0 96 0 - 4.2-7.1 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 8.1-13.7 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 2.4-3.0 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 6.3-11.9 HB3 ARG 103 - HA ARG 424 far 0 85 0 - 7.6-27.4 HG LEU 96 - HA ARG 424 far 0 76 0 - 9.5-25.3 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * QG ARG 124 + HA ARG 124 OK 99 100 100 99 2.0-3.3 3.4=95, 2.1/1247=42, 1339/3.0=31, ~4051=27 Violated in 3 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.1-4.2 1247=100, 2.1/573=94, 4051/3.0=89, ~1339=42...(6) QD ARG 103 - HA ARG 124 far 0 76 0 - 5.2-12.1 QD ARG 103 - HA ARG 424 far 0 76 0 - 6.3-27.6 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 6.3-11.9 HA ARG 124 - HB3 ARG 403 far 0 46 0 - 7.6-27.4 Violated in 0 structures by 0.00 A. Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100 Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A): 1 out of 3 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 4.7-12.1 QG ARG 124 - HB3 ARG 403 far 0 46 0 - 6.8-26.3 Violated in 0 structures by 0.00 A. Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A): 2 out of 8 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 1.9-2.8 3.0=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.1-3.5 3.3=100 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 4.7-13.3 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 6.6-13.4 QD ARG 103 - HB2 ARG 424 far 0 76 0 - 6.7-28.1 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.2-10.8 QD ARG 124 - HB3 ARG 403 far 0 46 0 - 8.1-26.7 HD3 PRO 97 - HB2 ARG 124 far 0 92 0 - 9.1-15.5 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 10 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLU 125 - HA PRO 126 far 0 99 0 - 4.1-5.8 QG GLU 99 - HA PRO 426 far 0 68 0 - 5.6-27.2 QG GLU 99 - HA PRO 126 far 0 68 0 - 6.3-16.4 QB GLN 107 - HA PRO 126 far 0 95 0 - 8.0-19.2 QB GLN 107 - HA PRO 426 far 0 95 0 - 8.5-27.6 QG GLU 125 - HA PRO 426 far 0 99 0 - 8.9-31.5 HB2 PRO 126 - HA PRO 426 far 0 100 0 - 8.9-38.0 HG2 PRO 97 - HA PRO 426 far 0 63 0 - 9.2-28.8 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 9.7-20.3 Violated in 0 structures by 0.00 A. Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 1 out of 8 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 426 far 2 90 3 - 3.6-37.3 QA GLY 128 - HA PRO 126 far 0 90 0 - 4.6-7.0 HA GLU 54 - HA PRO 426 far 0 98 0 - 5.5-21.1 HD3 PRO 98 - HA PRO 426 far 0 95 0 - 6.8-33.4 HA VAL 104 - HA PRO 126 far 0 71 0 - 8.3-18.4 HD3 PRO 58 - HA PRO 426 far 0 99 0 - 9.0-20.4 HA VAL 104 - HA PRO 426 far 0 71 0 - 9.2-29.2 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 6 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 HA3 GLY 57 - HB2 PRO 426 far 0 93 0 - 7.8-22.2 HA GLU 41 - HB VAL 388 far 0 51 0 - 8.2-18.3 HA PHE 47 - HB VAL 88 far 0 90 0 - 8.3-14.7 HA PHE 47 - HB VAL 388 far 0 90 0 - 8.6-15.2 HA PRO 126 - HB2 PRO 426 far 0 100 0 - 8.9-38.0 Violated in 0 structures by 0.00 A. Peak 584 from c13no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 585 from c13no.peaks (2.07, 2.31, 32.16 ppm; 2.42 A): 1 out of 14 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 112 - HB VAL 88 far 4 49 8 - 1.5-8.4 HB2 PRO 112 - HB VAL 388 far 1 49 3 - 1.6-9.3 QB GLU 99 - HB2 PRO 426 far 0 78 0 - 4.2-30.7 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.7 HG LEU 68 - HB VAL 388 far 0 54 0 - 5.7-15.1 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 6.2-18.4 QB GLN 105 - HB2 PRO 426 far 0 65 0 - 7.3-29.1 QB PRO 75 - HB VAL 388 far 0 71 0 - 7.9-17.0 HG LEU 68 - HB VAL 88 far 0 54 0 - 8.2-15.6 HB2 GLU 125 - HB2 PRO 426 far 0 98 0 - 9.0-36.6 HB2 GLN 101 - HB2 PRO 426 far 0 97 0 - 9.2-31.8 HB2 GLU 41 - HB VAL 388 far 0 80 0 - 9.6-20.6 HB3 PRO 58 - HB VAL 388 far 0 91 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 4.23 A increased from 3.76 A): 1 out of 17 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.9-4.0 3.0=100 HA ARG 66 - HB VAL 388 poor 19 68 28 - 1.9-9.2 HA ARG 66 - HB VAL 88 far 10 68 15 - 3.4-8.3 HD3 PRO 112 - HB VAL 88 far 6 80 8 - 2.4-10.6 QA GLY 128 - HB2 PRO 126 far 5 90 5 - 4.0-7.3 HD3 PRO 112 - HB VAL 388 far 2 80 3 - 4.1-10.3 QA GLY 128 - HB2 PRO 426 far 0 90 0 - 5.2-37.7 HA GLU 113 - HB VAL 88 far 0 64 0 - 5.6-11.1 HA GLU 81 - HB VAL 388 far 0 88 0 - 5.9-15.4 HA GLU 113 - HB VAL 388 far 0 64 0 - 6.0-11.7 HA GLU 54 - HB2 PRO 426 far 0 98 0 - 6.8-22.4 HA ARG 48 - HB VAL 388 far 0 86 0 - 7.5-14.9 HA GLU 81 - HB VAL 88 far 0 88 0 - 8.0-13.3 HA ARG 48 - HB VAL 88 far 0 86 0 - 8.2-14.2 HD3 PRO 98 - HB2 PRO 426 far 0 95 0 - 9.2-35.0 HA2 GLY 110 - HB VAL 88 far 0 93 0 - 9.6-16.6 HA VAL 104 - HB2 PRO 426 far 0 71 0 - 10.0-29.7 Violated in 0 structures by 0.00 A. Peak 587 from c13no.peaks (3.97, 3.97, 45.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 127 + QA GLY 127 OK 100 100 - 100 Peak 605 from c13no.peaks (1.09, 1.09, 24.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + QG1 VAL 119 OK 100 100 - 100 Peak 606 from c13no.peaks (2.27, 1.09, 24.72 ppm; 2.93 A): 2 out of 14 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 419 OK 37 98 43 90 2.2-4.6 2.3/2139=28, 2.3/2133=25, ~1760=21, 1755/2.1=20...(11) HG2 PRO 58 - QG1 VAL 119 far 0 98 0 - 4.0-10.1 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 4.6-10.6 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 5.6-8.9 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.8-8.4 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 5.8-8.5 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 6.4-13.2 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 6.4-9.5 HB2 LEU 89 - QG1 VAL 419 far 0 100 0 - 7.7-14.9 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 7.8-10.6 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 9.2-13.5 HB2 GLN 64 - QG1 VAL 419 far 0 95 0 - 10.0-14.0 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 10.0-13.1 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): 1 out of 9 assignments used, quality = 1.00: * HB ILE 100 + QG2 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 123 - QG2 ILE 100 poor 17 99 40 43 1.9-5.7 ~2729=14, ~4026=11, 1.8/3554=11, 3555=11...(7) HG2 ARG 103 - QG2 ILE 100 far 0 87 0 - 3.6-5.7 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 5.3-9.8 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 8.7-11.2 HG2 ARG 123 - QG2 ILE 400 far 0 99 0 - 8.7-16.7 HG2 ARG 103 - QG2 ILE 400 far 0 87 0 - 9.1-17.5 HB3 ARG 124 - QG2 ILE 400 far 0 90 0 - 9.4-21.7 HB ILE 100 - QG2 ILE 400 far 0 100 0 - 9.7-12.6 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 5 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.2-2.6 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 0 99 0 - 5.0-8.8 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.9-7.6 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 8.1-14.3 HG2 ARG 123 - HG12 ILE 400 far 0 99 0 - 8.3-20.5 Violated in 0 structures by 0.00 A. Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.9-3.0 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 0 99 0 - 4.6-8.7 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.4-7.4 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 7.4-14.5 HG2 ARG 123 - HG13 ILE 400 far 0 99 0 - 7.9-20.7 HB3 GLU 53 - HG13 ILE 400 far 0 73 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 1 out of 11 assignments used, quality = 0.99: * HB ILE 100 + QD1 ILE 100 OK 99 100 100 99 2.2-2.9 3.2=92, ~1611=31, 3495/3488=29, 3464/3472=26...(15) HG2 ARG 123 - QD1 ILE 100 far 7 99 8 - 3.2-5.4 HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 5.3-7.6 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 7.2-8.8 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 7.8-11.2 HB ILE 100 - QD1 ILE 400 far 0 100 0 - 8.0-11.9 HG2 ARG 123 - QD1 ILE 400 far 0 99 0 - 8.5-15.3 HG2 GLN 91 - QD1 ILE 100 far 0 76 0 - 9.3-13.3 HG2 ARG 103 - QD1 ILE 400 far 0 87 0 - 9.5-17.2 HG2 GLN 91 - QD1 ILE 400 far 0 76 0 - 9.5-15.2 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 2 out of 8 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.0-3.2 3.2=100 QG1 VAL 88 + HA VAL 388 OK 45 100 50 89 1.1-6.3 677=30, 2.1/676=21, 3135/3.0=17, 2.1/356=16...(22) QD2 LEU 86 - HA VAL 388 far 0 89 0 - 4.7-8.8 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 5.3-6.9 QD1 LEU 93 - HA VAL 388 far 0 63 0 - 5.8-10.0 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 7.0-10.2 Violated in 0 structures by 0.00 A. Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100 Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.5-2.6 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 7.2-8.5 HB3 HIS 51 - HA HIS 351 far 0 100 0 - 7.9-13.6 HB3 CYS 49 - HA HIS 351 far 0 98 0 - 8.1-14.6 Violated in 0 structures by 0.00 A. Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 656 from c13no.peaks (3.56, 2.38, 34.43 ppm; 3.80 A increased from 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-3.7 3.8=100 HA GLN 101 - QG GLN 105 far 4 71 5 - 3.7-7.1 HA GLN 101 - QG GLN 405 far 0 71 0 - 6.8-13.7 HA GLN 101 - HG2 GLN 401 far 0 100 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.9-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 4.7-8.1 HA VAL 77 - QG2 VAL 377 far 0 100 0 - 4.8-10.4 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 4.9-9.2 HB2 SER 79 - QG2 VAL 377 far 0 83 0 - 7.4-15.6 HA SER 79 - QG2 VAL 377 far 0 83 0 - 7.6-15.2 Violated in 0 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 1 out of 9 assignments used, quality = 0.90: * HA VAL 77 + QG1 VAL 77 OK 90 100 93 98 2.1-3.1 3.2=81, 2.9/2763=36, 3.6/2764=28, 265/2.1=22...(13) HA VAL 77 - QG1 VAL 377 far 0 100 0 - 4.4-9.4 HA SER 79 - QG1 VAL 77 far 0 83 0 - 5.1-8.0 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 5.7-9.0 HA SER 79 - QG1 VAL 377 far 0 83 0 - 6.0-13.5 HB2 SER 79 - QG1 VAL 377 far 0 83 0 - 6.4-14.0 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.7-11.7 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.1-12.6 HB2 SER 79 - QG1 VAL 388 far 0 82 0 - 9.4-16.8 Violated in 3 structures by 0.02 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.36 A increased from 3.16 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.2-3.2 3.2=100 HA VAL 88 + QG2 VAL 388 OK 41 100 48 86 0.8-6.2 357=27, 677/2.1=20, 356/2.1=15, 3.0/3161=14...(22) Violated in 0 structures by 0.00 A. Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.0-3.2 3.2=100 HA VAL 88 + QG1 VAL 388 OK 42 100 48 89 1.1-6.3 635=27, 676/2.1=19, 3.0/3135=15, 356/2.1=14...(24) HD3 PRO 40 - QG1 VAL 377 far 0 80 0 - 5.2-14.2 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 8.6-14.2 Violated in 0 structures by 0.00 A. Peak 681 from c13no.peaks (3.80, 0.87, 22.46 ppm; 3.06 A): 1 out of 18 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.0-2.6 2.3=100 HA3 GLY 94 - QQG VAL 104 far 2 98 3 - 3.1-9.3 HA2 GLY 110 - QQG VAL 404 far 0 78 0 - 3.2-12.4 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 4.0-12.5 HA GLU 113 - QQG VAL 404 far 0 100 0 - 4.9-10.4 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 5.0-7.7 HD3 PRO 112 - QQG VAL 404 far 0 98 0 - 5.3-11.2 HA GLU 113 - QQG VAL 104 far 0 100 0 - 5.8-7.7 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 6.0-7.3 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 6.1-9.8 HA VAL 104 - QQG VAL 404 far 0 100 0 - 6.2-9.8 HA3 GLY 94 - QQG VAL 404 far 0 98 0 - 6.3-11.4 HD2 PRO 126 - QQG VAL 404 far 0 71 0 - 6.7-20.4 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 7.1-10.4 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 8.6-13.9 HD2 PRO 97 - QQG VAL 404 far 0 81 0 - 8.8-11.8 HA LEU 62 - QQG VAL 404 far 0 90 0 - 8.9-10.3 HA LEU 62 - QQG VAL 104 far 0 90 0 - 9.0-12.2 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): 1 out of 16 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 92 - HB3 PHE 392 far 18 100 18 - 2.4-7.3 HA GLN 91 - HB3 PHE 392 poor 17 76 33 71 2.2-9.9 ~1149=30, 3219/3233=16, 3.6/3247=13, ~1158=11...(12) HA PRO 112 - HB3 PHE 92 far 14 95 15 - 2.4-7.0 HA PRO 112 - HB3 PHE 392 far 5 95 5 - 3.1-9.9 HA GLN 91 - HB3 PHE 92 far 2 76 3 - 4.2-6.0 HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.1-5.8 HA ARG 46 - HB3 PHE 347 far 0 60 0 - 5.2-13.0 HB3 SER 111 - HB3 PHE 392 far 0 100 0 - 7.1-13.9 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 7.7-13.9 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 8.0-12.6 HA GLN 91 - HB3 PHE 347 far 0 43 0 - 8.3-12.9 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 8.8-15.3 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 8.9-14.3 HA GLN 71 - HB3 PHE 347 far 0 57 0 - 9.5-15.6 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 689 from c13no.peaks (2.60, 2.60, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 83 + HG2 MET 83 OK 100 100 - 100 Peak 690 from c13no.peaks (2.15, 2.15, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 83 + HG3 MET 83 OK 100 100 - 100 Peak 691 from c13no.peaks (3.66, 2.15, 31.51 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-4.1 3.8=100 HA MET 83 - HG3 MET 383 far 0 100 0 - 7.7-12.8 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 2.1-4.0 3.8=100 HA MET 83 - HG2 MET 383 far 0 100 0 - 8.3-12.6 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 2.3-2.7 3.0=100 HA MET 83 - HB3 MET 383 far 0 100 0 - 8.4-13.0 Violated in 0 structures by 0.00 A. Peak 698 from c13no.peaks (1.66, 1.66, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 83 + HB3 MET 83 OK 100 100 - 100 Peak 700 from c13no.peaks (1.66, 3.66, 60.59 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 LEU 87 - HA MET 83 far 0 68 0 - 6.7-9.5 HB3 LEU 87 - HA MET 383 far 0 68 0 - 8.0-11.7 HB3 MET 83 - HA MET 383 far 0 100 0 - 8.4-13.0 QB GLN 91 - HA MET 83 far 0 81 0 - 9.3-18.1 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 3.20 A increased from 2.84 A): 1 out of 7 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 2.1-3.2 3.2=99 HA GLU 53 - QG2 THR 56 far 0 83 0 - 3.8-5.9 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.9-6.1 HA GLU 53 - QG2 THR 356 far 0 83 0 - 6.1-16.0 HA THR 56 - QG2 THR 356 far 0 100 0 - 6.6-12.4 HA ALA 117 - QG2 THR 356 far 0 96 0 - 6.8-13.9 HA ALA 55 - QG2 THR 356 far 0 68 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 719 from c13no.peaks (1.17, 1.17, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 Peak 720 from c13no.peaks (1.62, 1.62, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 Peak 721 from c13no.peaks (1.50, 1.50, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 Peak 722 from c13no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from c13no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from c13no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 727 from c13no.peaks (3.79, 3.08, 42.52 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-3.7 285=100, 284/2.5=89, 731/1.8=76, 3.0/2868=74...(14) HA LEU 84 - HE2 LYS 80 far 0 65 0 - 7.8-11.2 HA ARG 66 - HE2 LYS 380 far 0 97 0 - 9.1-19.5 Violated in 0 structures by 0.00 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 ARG 78 - HA LYS 380 far 0 85 0 - 5.1-19.8 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 6.6-9.1 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.4-3.7 3.7=100 Violated in 2 structures by 0.00 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.97: * HE3 LYS 80 + HA LYS 80 OK 97 100 98 100 2.9-4.7 2.5/284=91, 1.8/285=82, 744=75, 1037/2.9=67...(10) Violated in 1 structures by 0.01 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.4-3.7 3.7=100 HA ARG 66 - HG3 LYS 380 far 0 97 0 - 6.5-18.9 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 7.3-11.3 HA LEU 84 - HG3 LYS 380 far 0 65 0 - 8.4-14.6 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 9.3-17.0 Violated in 0 structures by 0.00 A. Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.46 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-4.0 3.7=100 HA ARG 66 - HG2 LYS 380 far 0 97 0 - 7.6-19.2 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 7.9-11.6 HA ARG 66 - HG2 LYS 80 far 0 97 0 - 9.2-18.3 HA LEU 84 - HG2 LYS 380 far 0 65 0 - 9.7-15.6 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 5 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.7-3.0 3.0=100 HA ARG 66 - HB3 LYS 380 far 0 97 0 - 6.0-18.0 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 7.1-17.7 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 7.2-10.1 HA LEU 84 - HB3 LYS 380 far 0 65 0 - 7.7-14.0 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 6.1-9.6 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 6.7-17.1 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 7.4-13.6 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 7.8-16.8 Violated in 0 structures by 0.00 A. Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.99: * HA LYS 80 + QD LYS 80 OK 99 100 100 99 1.8-3.8 4.4=99 HA LEU 84 - QD LYS 80 far 0 65 0 - 7.0-9.8 HA ARG 66 - QD LYS 380 far 0 97 0 - 7.7-16.4 HA LEU 84 - QD LYS 380 far 0 65 0 - 8.6-13.3 HA ARG 66 - QD LYS 80 far 0 97 0 - 9.0-15.4 Violated in 0 structures by 0.00 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.9-4.7 731=100, 284/2.5=97, 285/1.8=93, 2.9/1037=78...(10) HA LEU 84 - HE3 LYS 80 far 0 65 0 - 8.2-12.0 HA ARG 66 - HE3 LYS 380 far 0 97 0 - 9.1-19.4 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): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 62 + HA LEU 62 OK 62 82 78 97 2.1-3.8 884/3.0=57, 4.3=49, 2.1/779=42, 150/3.0=26...(17) HG LEU 62 + HA LEU 362 OK 21 82 28 93 1.4-7.0 2283/2.9=15, 2278/4.0=14, 3.0/769=12, 2279/4.0=12...(33) QB ALA 115 - HA LEU 62 far 0 71 0 - 6.0-11.0 QB ALA 115 - HA LEU 362 far 0 71 0 - 6.1-9.2 HB3 LEU 45 - HA LEU 345 far 0 100 0 - 6.7-17.0 HB3 LEU 93 - HA LEU 362 far 0 60 0 - 7.1-11.6 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 8.1-13.3 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 17 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-3.0 2.9=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.7-3.0 3.0=100 HB2 LEU 62 + HA LEU 362 OK 30 82 40 92 2.0-6.6 2286/2.9=17, 1.8/769=16, 754=14, 883/3.0=14...(32) QB ARG 48 - HA LEU 45 poor 15 65 23 - 2.1-5.9 QB ARG 48 - HA LEU 345 far 0 65 0 - 6.0-12.0 HG LEU 89 - HA LEU 62 far 0 54 0 - 6.2-10.6 HG LEU 89 - HA LEU 362 far 0 54 0 - 6.3-12.1 QB LEU 84 - HA LEU 362 far 0 83 0 - 7.0-12.6 HB2 LEU 86 - HA LEU 345 far 0 98 0 - 7.0-23.4 HB2 LEU 45 - HA LEU 345 far 0 100 0 - 8.2-16.7 QB LEU 84 - HA LEU 62 far 0 83 0 - 8.5-12.0 QB ARG 48 - HA LEU 362 far 0 47 0 - 8.9-14.7 HB2 LEU 86 - HA LEU 362 far 0 79 0 - 8.9-14.8 QB ARG 48 - HA LEU 62 far 0 47 0 - 9.0-12.7 HG2 ARG 70 - HA LEU 345 far 0 97 0 - 9.2-19.4 HB2 LEU 86 - HA LEU 62 far 0 79 0 - 9.5-15.8 HB2 LEU 86 - HA LEU 45 far 0 98 0 - 9.5-20.0 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.64 A): 1 out of 15 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-3.7 2.1/764=85, 758=77, 2.1/761=60, 1949/3.0=43...(13) QG ARG 48 - HA LEU 45 poor 11 100 23 51 1.7-7.1 747/1958=28, 1987/103=23, 7.3/673=12 QG ARG 66 - HA LEU 62 far 0 54 0 - 4.1-7.2 QG ARG 48 - HA LEU 345 far 0 100 0 - 4.1-12.7 QG ARG 66 - HA LEU 362 far 0 54 0 - 4.2-7.6 QB ALA 95 - HA LEU 362 far 0 82 0 - 5.4-8.6 QB ALA 43 - HA LEU 45 far 0 99 0 - 5.7-6.6 QB ALA 95 - HA LEU 62 far 0 82 0 - 5.8-9.3 QB ALA 95 - HA LEU 345 far 0 100 0 - 7.1-13.5 QB ALA 43 - HA LEU 345 far 0 99 0 - 7.4-14.5 QG ARG 48 - HA LEU 362 far 0 82 0 - 7.9-14.8 QG ARG 66 - HA LEU 345 far 0 73 0 - 8.3-16.8 QB ALA 95 - HA LEU 45 far 0 100 0 - 8.9-14.1 QG ARG 48 - HA LEU 62 far 0 82 0 - 8.9-12.6 HG LEU 45 - HA LEU 345 far 0 100 0 - 9.4-17.2 Violated in 2 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 4.01 A increased from 3.78 A): 1 out of 7 assignments used, quality = 0.98: * QD1 LEU 45 + HA LEU 45 OK 98 100 98 100 2.0-4.1 4.0=100 QD1 LEU 89 - HA LEU 362 far 0 82 0 - 6.4-10.0 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 6.6-10.5 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 6.9-10.6 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 7.1-11.5 QD1 LEU 45 - HA LEU 345 far 0 100 0 - 7.7-15.0 QD1 LEU 89 - HA LEU 345 far 0 100 0 - 9.5-19.4 Violated in 2 structures by 0.01 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 15 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 1.8-3.0 764=100, 1942/2.9=58, 2.1/748=46, 2.1/761=44...(16) QD1 LEU 65 + HA LEU 62 OK 30 54 83 68 0.9-3.9 2.1/2369=14, 2368=14, 4.7/2293=13, 2361/3.9=11...(14) QD1 LEU 65 - HA LEU 362 poor 14 54 50 53 1.1-5.1 2401/428=10, 2361/4.0=9, 2368=9, 2.1/2369=8...(13) QD2 LEU 89 - HA LEU 362 far 0 79 0 - 4.8-9.3 QD2 LEU 89 - HA LEU 62 far 0 79 0 - 5.4-9.0 QD1 LEU 87 - HA LEU 345 far 0 97 0 - 5.7-16.1 QD2 LEU 45 - HA LEU 345 far 0 100 0 - 6.4-14.5 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 8.0-12.9 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 8.3-11.2 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 8.5-11.4 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 8.7-15.1 QD1 LEU 65 - HA LEU 345 far 0 73 0 - 9.1-13.1 QD1 LEU 84 - HA LEU 362 far 0 78 0 - 9.2-13.8 QD2 LEU 89 - HA LEU 45 far 0 99 0 - 9.6-19.3 QD2 LEU 89 - HA LEU 345 far 0 99 0 - 9.8-18.4 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 3 out of 12 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.6-3.0 2.9=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.7-3.0 3.0=100 HA LEU 62 + HB2 LEU 362 OK 39 86 48 95 2.0-6.6 2287/1.8=20, 3.0/2286=18, 3.0/883=16, 144=15...(33) HA LEU 93 - HB2 LEU 362 far 0 96 0 - 4.6-11.2 HA3 GLY 94 - HB2 LEU 362 far 0 70 0 - 4.9-13.7 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 5.3-12.6 HA2 GLY 94 - HB2 LEU 362 far 0 99 0 - 5.9-14.3 HA3 GLY 94 - HB2 LEU 62 far 0 70 0 - 7.4-16.4 HA LEU 45 - HB2 LEU 345 far 0 100 0 - 8.2-16.7 HA2 GLY 94 - HB2 LEU 62 far 0 99 0 - 8.3-16.3 HA LEU 84 - HB2 LEU 362 far 0 100 0 - 9.1-16.2 HA LEU 84 - HB2 LEU 345 far 0 100 0 - 9.4-20.3 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 2 assignments used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-3.0 2.9=100 HA LEU 45 - HB3 LEU 345 far 0 100 0 - 6.7-17.0 Violated in 0 structures by 0.00 A. Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 758 from c13no.peaks (3.76, 1.61, 27.30 ppm; 3.97 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.3-3.7 764/2.1=92, 748=90, 761/2.1=71, 3.0/1949=52...(13) HA LYS 80 - QG ARG 74 far 4 32 13 - 1.4-8.9 HA LEU 84 - QG ARG 74 far 0 60 0 - 5.5-10.2 HA LYS 80 - QG ARG 374 far 0 32 0 - 5.9-12.6 HA LEU 84 - QG ARG 374 far 0 60 0 - 7.1-12.0 HA3 GLY 94 - HG LEU 345 far 0 71 0 - 8.1-20.6 HA2 GLY 94 - HG LEU 345 far 0 99 0 - 9.4-22.2 HA LEU 45 - HG LEU 345 far 0 100 0 - 9.4-17.2 HA LEU 84 - HG LEU 345 far 0 100 0 - 9.9-21.6 Violated in 0 structures by 0.00 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 3.95 A increased from 3.72 A): 1 out of 16 assignments used, quality = 0.95: * HA LEU 45 + QD1 LEU 45 OK 95 100 95 100 2.0-4.1 4.0=99, 764/2.1=92, 758/2.1=70, 3.0/1950=54...(13) HA LEU 93 - QD1 LEU 389 far 1 56 3 - 3.8-11.1 HA LEU 93 - QD1 LEU 89 far 0 56 0 - 5.5-9.3 HA3 GLY 94 - QD1 LEU 389 far 0 36 0 - 6.1-12.9 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 6.4-10.0 HA2 GLY 94 - QD1 LEU 389 far 0 59 0 - 6.4-13.2 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 6.6-11.7 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 6.7-10.2 HA LEU 84 - QD1 LEU 389 far 0 61 0 - 6.8-11.5 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 6.9-10.6 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 7.4-12.1 HA LEU 45 - QD1 LEU 345 far 0 100 0 - 7.7-15.0 HA LEU 84 - QD1 LEU 345 far 0 100 0 - 8.4-18.8 HA3 GLY 94 - QD1 LEU 345 far 0 71 0 - 8.4-17.9 HA2 GLY 94 - QD1 LEU 345 far 0 99 0 - 9.3-19.3 HA LEU 45 - QD1 LEU 389 far 0 61 0 - 9.5-19.4 Violated in 2 structures by 0.01 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 2.89 A): 1 out of 17 assignments used, quality = 0.93: * HA LEU 45 + QD2 LEU 45 OK 93 100 95 98 1.8-3.0 750=54, 2.9/1942=50, 748/2.1=38, 761/2.1=36...(15) HA LEU 93 - QD2 LEU 389 far 5 94 5 - 2.9-10.7 HA2 GLY 94 - QD2 LEU 389 far 0 97 0 - 4.6-12.9 HA3 GLY 94 - QD2 LEU 389 far 0 67 0 - 4.7-12.6 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 4.8-9.3 HA LEU 93 - QD2 LEU 89 far 0 94 0 - 5.0-9.2 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 5.4-11.0 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 5.4-9.0 HA LEU 84 - QD2 LEU 389 far 0 98 0 - 5.6-11.9 HA LEU 45 - QD2 LEU 345 far 0 100 0 - 6.4-14.5 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 7.1-11.1 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 7.4-11.8 HA3 GLY 94 - QD2 LEU 345 far 0 71 0 - 7.5-15.9 HA2 GLY 94 - QD2 LEU 345 far 0 99 0 - 8.7-17.2 HA LYS 80 - QD2 LEU 389 far 0 62 0 - 9.6-18.2 HA LEU 45 - QD2 LEU 89 far 0 98 0 - 9.6-19.3 HA LEU 45 - QD2 LEU 389 far 0 98 0 - 9.8-18.4 Violated in 3 structures by 0.01 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 15 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 62 + HB3 LEU 362 OK 50 100 50 99 1.0-5.7 4.9/1600=35, 2287=33, 3.9/2284=22, 3.0/2286=22...(39) HA GLU 113 - HB3 LEU 362 far 4 89 5 - 3.5-7.9 HA GLU 113 - HB3 LEU 62 far 0 89 0 - 4.6-7.9 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 5.5-12.0 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 5.8-10.6 HA LEU 93 - HB3 LEU 362 far 0 60 0 - 5.9-10.7 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 5.9-11.2 HA3 GLY 94 - HB3 LEU 362 far 0 99 0 - 6.3-13.7 HA3 GLY 94 - HB3 LEU 62 far 0 99 0 - 6.9-14.9 HA ARG 66 - HB3 LEU 362 far 0 85 0 - 7.5-11.0 HA2 GLY 94 - HB3 LEU 362 far 0 73 0 - 7.5-13.7 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 7.6-11.0 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 7.8-14.6 HA LEU 84 - HB3 LEU 362 far 0 87 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-3.1 3.1=100 QD1 LEU 62 + HB3 LEU 362 OK 65 100 65 100 1.1-4.7 2.1/2284=32, 8300/8197=28, 2269/3.1=25, 2271=25...(45) 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 15 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-3.8 4.3=100 HA LEU 62 + HG LEU 362 OK 50 100 50 100 1.4-7.0 146/2.1=26, 2287/3.0=25, 3.9/2278=24, 3.0/2283=23...(33) HA GLU 113 + HG LEU 362 OK 23 89 28 94 2.7-7.1 8156/2.1=45, 3837/2.1=41, ~1275=23, ~1274=20...(13) HA GLU 113 - HG LEU 62 far 0 89 0 - 4.7-8.6 HA LEU 93 - HG LEU 362 far 0 60 0 - 4.9-10.9 HA LEU 93 - HG LEU 62 far 0 60 0 - 5.2-12.4 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 5.5-9.2 HD3 PRO 112 - HG LEU 62 far 0 71 0 - 5.6-11.9 HA ARG 66 - HG LEU 362 far 0 85 0 - 6.0-12.4 HA ARG 66 - HG LEU 62 far 0 85 0 - 6.3-10.9 HA3 GLY 94 - HG LEU 362 far 0 99 0 - 6.5-13.6 HA2 GLY 94 - HG LEU 362 far 0 73 0 - 7.8-14.3 HA3 GLY 94 - HG LEU 62 far 0 99 0 - 7.8-15.8 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 8.4-15.8 HA LEU 84 - HG LEU 62 far 0 87 0 - 8.8-16.4 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 4.07 A increased from 3.62 A): 4 out of 18 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.0-4.1 3.9=100 HA GLU 113 + QD1 LEU 362 OK 70 89 80 99 1.5-4.9 3837=43, 3842/8301=39, 8156/2.1=38, 4.9/8265=36...(19) HA LEU 62 + QD1 LEU 362 OK 49 100 50 99 1.4-6.5 146=31, 4.9/1596=30, 3.0/770=25, 3.9/2269=22...(30) HA GLU 113 + QD1 LEU 62 OK 28 89 35 89 3.4-6.3 3837=25, 4.9/3791=17, 2.9/1274=16, 8156/2.1=16...(19) HA LEU 93 - QD1 LEU 362 far 3 60 5 - 3.0-9.0 HD3 PRO 112 - QD1 LEU 62 far 2 71 3 - 4.0-8.7 HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 4.6-7.4 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 4.7-11.8 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 4.7-9.9 HA2 GLY 94 - QD1 LEU 362 far 0 73 0 - 5.3-12.2 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 5.5-9.7 HA ARG 66 - QD1 LEU 362 far 0 85 0 - 6.0-10.6 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 7.2-13.4 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 7.7-13.2 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 8.8-13.2 HA LEU 84 - QD1 LEU 362 far 0 87 0 - 8.8-13.1 HA VAL 104 - QD1 LEU 362 far 0 90 0 - 8.9-13.6 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 2 out of 19 assignments used, quality = 0.89: * HA LEU 62 + QD2 LEU 62 OK 86 100 88 98 1.3-3.1 147=55, 3.6/904=24, 3.0/888=24, 145/2.1=24...(28) HA GLU 113 + QD2 LEU 362 OK 22 89 28 90 1.9-4.9 3842/8208=29, 4.9/8266=20, 8156=20, 3837/2.1=19...(20) HA LEU 62 - QD2 LEU 362 poor 19 100 20 93 1.7-4.5 147=18, 3.0/2284=17, 2287/3.1=13, 3.9/2260=13...(34) HA GLU 113 - QD2 LEU 62 far 11 89 13 - 2.6-6.9 HA LEU 93 - QD2 LEU 362 far 3 60 5 - 2.0-7.8 HA3 GLY 94 - QD2 LEU 362 far 0 99 0 - 3.7-9.7 HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 4.0-8.3 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 4.6-8.4 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 4.7-6.9 HA2 GLY 94 - QD2 LEU 362 far 0 73 0 - 4.9-10.3 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 5.5-8.7 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 5.6-11.2 HA ARG 66 - QD2 LEU 362 far 0 85 0 - 6.1-10.1 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 6.5-11.2 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 8.1-12.8 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 8.3-11.3 HA VAL 104 - QD2 LEU 362 far 0 90 0 - 8.8-13.0 HA VAL 104 - QD2 LEU 62 far 0 90 0 - 9.0-14.1 HA LEU 45 - QD2 LEU 62 far 0 87 0 - 9.4-16.3 Violated in 4 structures by 0.03 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-3.2 3.1=100 HB2 LEU 62 + QD2 LEU 362 OK 37 100 38 99 1.6-5.8 1.8/2284=29, 152=26, 3.1/2260=22, 3.0/2278=20...(42) HG LEU 89 - QD2 LEU 62 far 4 81 5 - 3.2-8.4 HG LEU 89 - QD2 LEU 362 far 2 81 3 - 2.9-9.1 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 6.3-10.1 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 6.7-13.7 HB2 LEU 86 - QD2 LEU 362 far 0 96 0 - 6.7-11.9 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 6.9-10.1 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 6.9-11.9 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 7.2-11.0 HG3 ARG 123 - QD2 LEU 362 far 0 100 0 - 9.1-16.4 HG2 ARG 70 - QD2 LEU 362 far 0 99 0 - 9.5-16.1 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 9.9-14.5 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): 2 out of 5 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.6-3.7 3.7=100 HA LEU 65 + HG LEU 365 OK 27 100 28 98 1.3-7.8 4.0/2363=28, 8298/2.1=26, 4.0/786=25, 3.0/2377=23...(23) HA LEU 89 - HG LEU 65 far 0 87 0 - 4.7-10.4 HA LEU 89 - HG LEU 365 far 0 87 0 - 4.9-9.5 HA ALA 116 - HG LEU 365 far 0 99 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 65 + HG LEU 365 OK 67 100 68 99 1.3-5.1 2.1/2363=34, 2372=28, 180/3.0=22, 2373/2.1=22...(34) HG2 ARG 44 - HG LEU 65 far 0 99 0 - 5.2-13.6 HG2 ARG 44 - HG LEU 365 far 0 99 0 - 6.5-13.0 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 4.32 A increased from 3.84 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.1-4.1 4.0=100 HA LEU 65 + QD1 LEU 365 OK 42 100 43 99 2.7-5.8 5.4/2431=38, 5.4/2427=35, 3.0/179=28, 3.7/2363=28...(29) HA LEU 89 + QD1 LEU 65 OK 24 87 40 68 2.4-6.8 3.6/1147=22, 3192/8289=14, 8.4/3219=14, 3177/2361=12...(11) HA LEU 89 - QD1 LEU 365 poor 19 87 25 86 2.2-6.0 3.0/1132=69, 3.6/1147=17, 6.9/1154=11, 3177/2361=10...(10) HA ALA 116 - QD1 LEU 365 far 0 99 0 - 7.4-11.4 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 7.6-11.0 HA ALA 115 - QD1 LEU 365 far 0 85 0 - 8.2-12.0 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 8.3-12.5 Violated in 0 structures by 0.00 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 2 out of 8 assignments used, quality = 0.98: * HA LEU 65 + QD2 LEU 65 OK 97 100 100 97 1.3-3.4 168=66, 3.0/937=31, ~935=26, 3.6/947=20...(17) HA LEU 65 + QD2 LEU 365 OK 28 100 30 92 2.8-5.6 168=21, 6.1/8295=17, 3.0/180=16, 3.7/786=15...(26) HA LEU 89 - QD2 LEU 365 far 0 87 0 - 4.8-8.1 HA LEU 89 - QD2 LEU 65 far 0 87 0 - 4.9-8.6 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 7.4-11.1 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 8.2-11.8 HA ALA 115 - QD2 LEU 365 far 0 85 0 - 9.4-13.1 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 43 + HB3 LEU 68 OK 44 83 55 96 3.0-9.0 1582/3.1=54, ~2504=46, ~1633=44, ~1528=38...(11) HA LEU 68 - HB3 LEU 368 far 5 100 5 - 1.3-12.4 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 6.7-10.4 HA ALA 43 - HB3 LEU 368 far 0 83 0 - 7.3-14.3 HA ALA 42 - HB3 LEU 368 far 0 99 0 - 9.1-17.9 HA2 GLY 39 - HB3 LEU 68 far 0 100 0 - 9.4-14.6 HA GLU 85 - HB3 LEU 368 far 0 99 0 - 9.9-17.5 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 4.04 A increased from 3.81 A): 1 out of 11 assignments used, quality = 0.83: * HA LEU 68 + HG LEU 68 OK 83 100 83 100 2.2-4.2 3.7=100 HA2 GLY 39 - QG PRO 38 far 12 99 13 - 3.8-4.8 HA LEU 68 - HG LEU 368 far 8 100 8 - 1.6-12.9 HA ALA 42 - QG PRO 38 far 2 97 3 - 4.1-6.8 HA ALA 43 - HG LEU 68 far 2 83 3 - 3.6-7.2 HA ALA 43 - QG PRO 38 far 0 81 0 - 5.3-7.8 HA ALA 42 - HG LEU 68 far 0 99 0 - 6.3-9.9 HA ALA 43 - HG LEU 368 far 0 83 0 - 7.5-13.7 HA ALA 42 - HG LEU 368 far 0 99 0 - 7.7-16.7 HA LEU 68 - QG PRO 38 far 0 99 0 - 9.1-12.8 HA ALA 43 - QG PRO 338 far 0 81 0 - 9.5-20.4 Violated in 3 structures by 0.03 A. Peak 804 from c13no.peaks (1.05, 1.05, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + QD1 LEU 68 OK 100 100 - 100 Peak 806 from c13no.peaks (4.07, 1.05, 26.34 ppm; 4.05 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.2-4.1 3.9=100 HA ALA 43 - QD1 LEU 68 far 14 83 18 - 3.8-7.4 HA LEU 68 - QD1 LEU 368 far 5 100 5 - 2.8-12.1 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 5.1-9.0 HA ALA 43 - QD1 LEU 368 far 0 83 0 - 5.9-12.2 HA ALA 42 - QD1 LEU 368 far 0 99 0 - 6.9-13.6 HA GLU 85 - QD1 LEU 368 far 0 99 0 - 8.3-15.6 HA2 GLY 39 - QD1 LEU 68 far 0 100 0 - 8.8-12.8 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 8.9-14.7 HA2 GLY 39 - QD1 LEU 368 far 0 100 0 - 9.4-17.2 Violated in 3 structures by 0.01 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 3.65 A increased from 2.92 A): 2 out of 9 assignments used, quality = 0.95: * HA LEU 68 + QD2 LEU 68 OK 87 100 88 100 1.6-4.1 196=100, 195/2.1=63, 2.9/970=47, 3.6/2535=42...(13) HA ALA 43 + QD2 LEU 68 OK 59 83 75 95 2.3-5.1 2.1/2504=69, 1582=51, ~1528=29, 1580/2483=23...(8) HA LEU 68 - QD2 LEU 368 far 8 100 8 - 2.4-11.6 HA ALA 42 - QD2 LEU 68 far 2 99 3 - 3.6-7.9 HA ALA 43 - QD2 LEU 368 far 0 83 0 - 4.9-12.8 HA ALA 42 - QD2 LEU 368 far 0 99 0 - 6.1-15.6 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 6.9-11.2 HA2 GLY 39 - QD2 LEU 368 far 0 100 0 - 8.1-19.0 HA GLU 85 - QD2 LEU 368 far 0 99 0 - 9.5-15.7 Violated in 0 structures by 0.00 A. Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 4.16 A increased from 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 3.1-4.2 3.7=100 HA LYS 80 - HG LEU 84 poor 13 65 35 57 2.1-6.3 2861/2.1=40, 2904/3022=20, 2903/7.8=9 HA LEU 84 - HG LEU 384 far 13 100 13 - 3.3-8.5 HA LYS 80 - HG LEU 384 far 0 65 0 - 6.5-12.8 HA LEU 62 - HG LEU 384 far 0 87 0 - 9.1-16.7 Violated in 3 structures by 0.01 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; 3.31 A increased from 2.95 A): 1 out of 5 assignments used, quality = 0.84: * HA LEU 84 + QD1 LEU 84 OK 84 100 88 96 2.1-3.8 4.0=57, 3.0/1080=52, 3.6/3024=26, ~3022=24...(15) HA LEU 84 - QD1 LEU 384 far 15 100 15 - 2.0-5.9 HA LYS 80 - QD1 LEU 84 far 10 65 15 - 2.5-4.7 HA LYS 80 - QD1 LEU 384 far 0 65 0 - 5.4-9.0 HA LEU 62 - QD1 LEU 384 far 0 87 0 - 9.2-13.8 Violated in 2 structures by 0.05 A. Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100 Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-2.6 2.9=100 HA LEU 86 - HB3 LEU 386 far 0 100 0 - 4.6-11.8 HA3 GLY 39 - HB3 LEU 386 far 0 81 0 - 8.0-26.8 HA GLU 67 - HB3 LEU 386 far 0 78 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 86 + HG LEU 86 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100 HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100 Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100 Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 4.24 A increased from 3.99 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.0-4.1 4.0=100 HA LEU 86 - QD1 LEU 386 far 0 100 0 - 5.1-10.7 HA3 GLY 39 - QD1 LEU 386 far 0 81 0 - 5.5-22.0 HA3 GLY 39 - QD1 LEU 86 far 0 81 0 - 7.8-20.4 HA GLU 67 - QD1 LEU 386 far 0 78 0 - 8.2-15.6 HA GLU 67 - QD1 LEU 86 far 0 78 0 - 9.0-15.5 HA GLU 76 - QD1 LEU 86 far 0 100 0 - 9.6-13.6 HA GLU 76 - QD1 LEU 386 far 0 100 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 826 from c13no.peaks (0.89, 0.89, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 86 + QD2 LEU 86 OK 100 100 - 100 QD2 LEU 122 + QD2 LEU 122 OK 54 54 - 100 Peak 827 from c13no.peaks (4.19, 0.89, 23.10 ppm; 3.59 A increased from 2.87 A): 1 out of 14 assignments used, quality = 1.00: * HA LEU 86 + QD2 LEU 86 OK 100 100 100 100 3.1-3.5 339=100, 3.0/3077=55, 3.6/1105=36, ~1095=32...(12) HA ARG 103 - QD2 LEU 122 far 6 75 8 - 2.8-6.1 HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.4-9.1 HA LEU 86 - QD2 LEU 386 far 0 100 0 - 5.0-9.2 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 5.9-11.3 HA GLU 67 - QD2 LEU 386 far 0 78 0 - 6.1-13.6 HA3 GLY 39 - QD2 LEU 386 far 0 81 0 - 6.6-20.2 HA2 GLY 57 - QD2 LEU 422 far 0 62 0 - 6.6-14.0 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 7.3-13.5 HA PRO 98 - QD2 LEU 422 far 0 40 0 - 8.3-21.2 HA3 GLY 39 - QD2 LEU 86 far 0 81 0 - 8.6-18.1 HA GLU 76 - QD2 LEU 386 far 0 100 0 - 9.5-15.6 HA GLU 76 - QD2 LEU 86 far 0 100 0 - 9.6-13.5 HA LEU 118 - QD2 LEU 422 far 0 78 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 86 - HG LEU 386 far 0 100 0 - 5.8-10.9 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.61 A): 1 out of 15 assignments used, quality = 0.62: HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.4-3.6 337=100, 443/2.9=66, 3544/1.8=64, 3.0/235=63...(14) ! HA LEU 86 - HG LEU 86 far 18 100 18 - 3.6-4.3 HA2 GLY 57 - HG2 ARG 423 far 0 73 0 - 3.7-10.4 HA PRO 98 - HG2 ARG 423 far 0 49 0 - 3.9-26.0 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 4.3-10.2 HA LEU 86 - HG LEU 386 far 0 100 0 - 4.3-11.1 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 5.3-8.5 HA3 GLY 39 - HG LEU 386 far 0 81 0 - 6.2-26.5 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.6-10.0 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 7.9-12.5 HA ARG 103 - HG2 ARG 423 far 0 87 0 - 8.0-26.1 HA3 GLY 39 - HG LEU 86 far 0 81 0 - 8.8-23.9 HA GLU 67 - HG LEU 386 far 0 78 0 - 9.7-18.1 HA2 GLY 57 - HG2 ARG 103 far 0 50 0 - 9.9-24.1 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 9.9-13.9 Violated in 1 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): 2 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 87 + HB3 LEU 387 OK 47 100 50 95 1.6-6.2 838=30, 350/1.8=28, 847/3.1=21, 840/3.0=19...(20) HA GLU 41 - HB3 LEU 387 far 0 60 0 - 4.8-15.3 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 8.1-13.7 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 87 + HB3 LEU 387 OK 25 100 28 92 2.3-5.7 353/1.8=22, 3116/3.1=21, ~354=17, ~3113=16...(25) QD1 LEU 65 - HB3 LEU 87 far 2 93 3 - 3.3-7.3 QD1 LEU 84 - HB3 LEU 387 far 0 100 0 - 3.6-7.4 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 3.7-5.9 QD1 LEU 65 - HB3 LEU 387 far 0 93 0 - 3.9-7.8 QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 4.0-10.1 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 4.2-9.0 QD2 LEU 45 - HB3 LEU 387 far 0 97 0 - 7.8-16.7 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 10.0-15.9 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 8 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 87 + HA LEU 387 OK 44 100 48 92 1.6-6.2 835=26, 1.8/350=24, 3.1/847=18, 3.0/840=16...(20) QB GLN 91 - HA LEU 87 far 2 100 3 - 3.7-10.6 QB GLN 91 - HA LEU 387 far 2 100 3 - 3.7-11.4 HB3 MET 83 - HA LEU 87 far 0 68 0 - 7.9-10.2 HB3 MET 83 - HA LEU 387 far 0 68 0 - 8.8-12.9 Violated in 0 structures by 0.00 A. Peak 839 from c13no.peaks (1.81, 1.81, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 Peak 840 from c13no.peaks (4.50, 1.81, 26.98 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-3.9 3.7=100 HA LEU 87 + HG LEU 387 OK 48 100 50 97 0.9-7.4 4.0/3127=32, 847/2.1=27, 350/3.0=25, 347=23...(17) HA GLU 41 - HG LEU 387 far 0 60 0 - 4.8-15.0 HA GLU 41 - HG LEU 87 far 0 60 0 - 7.6-13.6 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): 2 out of 4 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.6-3.8 4.0=100 HA LEU 87 + QD1 LEU 387 OK 38 100 40 96 1.3-6.1 847/2.1=25, 4.0/3116=24, 3.0/353=23, 348=23...(17) HA GLU 41 - QD1 LEU 387 far 5 60 8 - 2.1-14.2 HA GLU 41 - QD1 LEU 87 far 0 60 0 - 5.3-11.6 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.95 A increased from 3.16 A): 2 out of 4 assignments used, quality = 0.99: * HA LEU 87 + QD2 LEU 87 OK 97 100 98 100 1.2-4.0 4.0=98, 348/2.1=57, 2.9/3091=40, ~1104=38...(13) HA LEU 87 + QD2 LEU 387 OK 43 100 45 96 1.2-5.1 349=29, 3.0/354=27, 3.7/3127=25, 120/204=24...(18) HA GLU 41 - QD2 LEU 387 far 2 60 3 - 3.8-11.7 HA GLU 41 - QD2 LEU 87 far 0 60 0 - 5.9-10.7 Violated in 0 structures by 0.00 A. Peak 850 from c13no.peaks (1.33, 1.33, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 89 + HB3 LEU 89 OK 100 100 - 100 Peak 852 from c13no.peaks (3.94, 1.33, 42.58 ppm; 4.19 A): 2 out of 15 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 89 + HB3 LEU 389 OK 45 100 45 99 1.5-7.0 866=27, 363/3.0=24, 362/1.8=23, 3.0/3171=20...(36) HA ALA 115 - HB3 LEU 389 far 0 100 0 - 7.3-15.2 HA GLN 59 - HB3 LEU 389 far 0 83 0 - 7.9-13.8 HA LEU 65 - HB3 LEU 389 far 0 87 0 - 7.9-12.5 HA GLN 82 - HB3 LEU 389 far 0 89 0 - 7.9-15.8 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 8.0-15.3 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 8.2-13.4 HA GLN 59 - HB3 LEU 89 far 0 83 0 - 8.2-14.9 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 8.7-13.6 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 8.8-15.0 HA ALA 116 - HB3 LEU 389 far 0 97 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 89 + HB3 LEU 389 OK 42 100 43 99 1.8-5.3 3181/3.0=25, 369/1.8=25, 2.1/3170=23, 3178=22...(36) HG LEU 73 -?HB3 LEU 73 poor 15 31 100 47 2.2-3.0 2.1/1781=47 HG LEU 73 -?HB3 LEU 373 poor 8 31 25 - 1.4-6.9 QD2 LEU 93 - HB3 LEU 389 far 0 87 0 - 4.3-11.6 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 6.1-9.3 QD1 LEU 45 - HB3 LEU 389 far 0 100 0 - 7.0-21.0 HG LEU 73 - HB3 LEU 389 far 0 73 0 - 7.1-16.6 Violated in 0 structures by 0.00 A. Peak 854 from c13no.peaks (0.74, 0.74, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 89 + QD2 LEU 89 OK 100 100 - 100 QD2 LEU 45 + QD2 LEU 45 OK 96 96 - 100 Peak 856 from c13no.peaks (3.94, 0.74, 23.43 ppm; 3.48 A increased from 2.93 A): 2 out of 18 assignments used, quality = 0.94: * HA LEU 89 + QD2 LEU 89 OK 91 100 98 94 1.5-3.5 3.8=74, 363/2.1=37, 3.0/3198=27, ~1131=18...(10) HA LEU 89 + QD2 LEU 389 OK 33 100 35 94 1.5-6.0 365=26, 363/2.1=21, 859/2.1=17, 3.0/3182=14...(25) HA ALA 115 - QD2 LEU 389 far 0 100 0 - 3.9-11.1 HA ALA 115 - QD2 LEU 89 far 0 100 0 - 5.4-9.9 HA ALA 116 - QD2 LEU 389 far 0 97 0 - 5.8-12.0 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 5.8-11.8 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 6.5-10.3 HA GLN 82 - QD2 LEU 389 far 0 89 0 - 6.8-15.5 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 6.9-11.5 HA LEU 65 - QD2 LEU 389 far 0 87 0 - 7.1-11.7 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 7.2-12.6 HA GLN 59 - QD2 LEU 389 far 0 83 0 - 7.3-10.8 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 7.4-11.3 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 7.4-13.5 HA LEU 89 - QD2 LEU 345 far 0 98 0 - 7.5-18.8 QA GLY 106 - QD2 LEU 389 far 0 90 0 - 8.4-16.1 HA LEU 65 - QD2 LEU 345 far 0 83 0 - 9.2-15.1 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 3.86 A increased from 3.63 A): 2 out of 17 assignments used, quality = 0.94: * HA LEU 89 + QD1 LEU 89 OK 90 100 90 100 2.7-4.1 3.8=100 HA LEU 89 + QD1 LEU 389 OK 39 100 40 97 1.6-6.6 364=30, 363/2.1=25, 3.0/369=21, 856/2.1=21...(24) HA ALA 115 - QD1 LEU 389 far 2 100 3 - 3.7-12.1 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 4.2-8.3 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 6.0-10.5 HA GLN 82 - QD1 LEU 389 far 0 89 0 - 6.0-15.5 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 6.4-13.0 HA ALA 116 - QD1 LEU 389 far 0 97 0 - 6.9-12.8 HA LEU 89 - QD1 LEU 345 far 0 61 0 - 7.1-19.8 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 7.5-12.1 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 7.8-12.8 HA GLN 59 - QD1 LEU 389 far 0 83 0 - 8.5-11.9 HA LEU 65 - QD1 LEU 389 far 0 87 0 - 8.7-12.5 QA GLY 106 - QD1 LEU 389 far 0 90 0 - 8.9-16.3 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 9.1-12.7 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 9.1-13.2 HA LEU 65 - QD1 LEU 345 far 0 47 0 - 9.7-16.1 Violated in 1 structures by 0.01 A. Peak 861 from c13no.peaks (1.73, 1.73, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 89 + HG LEU 89 OK 100 100 - 100 Peak 865 from c13no.peaks (3.94, 1.73, 26.66 ppm; 4.63 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-3.8 4.3=100 HA LEU 89 + HG LEU 389 OK 77 100 78 100 0.9-5.7 3.6/1145=67, 363=36, 3.8/3181=30, 3.0/3176=30...(26) HA ALA 115 - HG LEU 389 far 0 100 0 - 6.4-13.1 HA ALA 115 - HG LEU 89 far 0 100 0 - 7.0-13.2 HA GLN 59 - HG LEU 89 far 0 83 0 - 7.2-13.4 HA ALA 116 - HG LEU 89 far 0 97 0 - 7.5-13.4 HA GLN 59 - HG LEU 389 far 0 83 0 - 8.1-14.1 HA LEU 65 - HG LEU 389 far 0 87 0 - 8.6-14.2 HA ALA 116 - HG LEU 389 far 0 97 0 - 8.7-13.6 HA LEU 65 - HG LEU 89 far 0 87 0 - 9.0-13.1 HA GLN 82 - HG LEU 389 far 0 89 0 - 9.3-18.3 HA GLN 82 - HG LEU 89 far 0 89 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 2 out of 14 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 89 + HA LEU 389 OK 37 100 38 98 1.5-7.0 852=23, 1.8/362=20, 3.0/363=20, 3171/3.0=17...(36) HB3 LEU 62 - HA LEU 389 far 2 85 3 - 3.4-10.3 HB3 LEU 65 - HA LEU 389 far 0 90 0 - 3.9-9.4 HB3 LEU 86 - HA GLN 82 far 0 81 0 - 4.0-9.6 HB3 LEU 62 - HA LEU 89 far 0 85 0 - 4.2-10.7 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 4.7-10.2 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 5.4-9.5 HB3 LEU 86 - HA LEU 389 far 0 100 0 - 6.1-11.7 HB3 LEU 86 - HA GLN 382 far 0 81 0 - 6.3-17.3 HB3 LEU 89 - HA GLN 382 far 0 83 0 - 7.9-15.8 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 8.0-15.3 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HA LEU 93 + HB3 LEU 393 OK 44 100 48 92 1.9-7.7 875=28, 388/1.8=23, 877/3.1=16, 874/3.0=15...(26) HA2 GLY 94 - HB3 LEU 393 far 12 100 13 - 1.1-9.7 HA2 GLY 94 - HB3 LEU 93 far 2 100 3 - 3.6-4.8 HA LEU 62 - HB3 LEU 393 far 0 60 0 - 7.1-11.6 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 8.1-13.3 Violated in 0 structures by 0.00 A. Peak 872 from c13no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 874 from c13no.peaks (3.75, 2.00, 27.63 ppm; 3.93 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-3.6 4.3=78, 881/2.1=53, 2.9/3285=37, ~3294=32...(15) HA LEU 93 + HG LEU 393 OK 40 100 43 94 1.7-8.0 389=27, 877/2.1=23, 3261/3265=21, 388/3.0=20...(21) HA2 GLY 94 - HG LEU 393 far 2 100 3 - 3.4-10.7 HA LEU 84 - QG PRO 375 far 0 92 0 - 4.1-12.2 HA2 GLY 94 - HG LEU 93 far 0 100 0 - 4.6-6.8 HA LEU 84 - QG PRO 75 far 0 92 0 - 5.2-10.2 HA LEU 62 - HG LEU 393 far 0 60 0 - 7.2-12.3 HA LEU 62 - HG LEU 93 far 0 60 0 - 7.8-13.4 Violated in 0 structures by 0.00 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LEU 93 + HA LEU 393 OK 44 100 48 93 1.9-7.7 871=30, 1.8/388=25, 3.1/877=17, 3.0/874=16...(25) HG LEU 62 - HA LEU 393 far 0 73 0 - 4.9-10.9 HG LEU 62 - HA LEU 93 far 0 73 0 - 5.2-12.4 HB3 LEU 65 - HA LEU 393 far 0 83 0 - 7.3-12.7 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 8.2-13.4 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): 2 out of 6 assignments used, quality = 0.99: * HA LEU 93 + QD1 LEU 93 OK 98 100 98 100 1.6-3.7 3.9=100 HA LEU 93 + QD1 LEU 393 OK 47 100 50 95 1.4-5.3 390=32, 2.9/395=27, 2.9/3300=23, 874/2.1=20...(22) HA2 GLY 94 - QD1 LEU 393 far 7 100 8 - 3.4-8.0 HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 4.8-6.4 HA LEU 62 - QD1 LEU 393 far 0 60 0 - 6.2-10.0 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 6.4-9.4 Violated in 0 structures by 0.00 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.85 A increased from 3.24 A): 2 out of 6 assignments used, quality = 0.95: * HA LEU 93 + QD2 LEU 93 OK 92 100 93 100 1.5-3.8 3.9=95, 389/2.1=51, 2.9/3294=51, 3.6/1180=45...(19) HA LEU 93 + QD2 LEU 393 OK 33 100 35 95 3.1-7.4 3261/3318=29, 391=26, 877/2.1=22, 874/2.1=19...(23) HA2 GLY 94 - QD2 LEU 393 far 2 100 3 - 3.5-9.8 HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 4.1-6.2 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 6.6-10.5 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 7.1-11.5 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.07 A increased from 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.7-4.0 3.9=100 HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.5-8.3 HA LEU 118 - QD1 LEU 418 far 0 100 0 - 6.4-12.1 HA ARG 103 - QD1 LEU 418 far 0 97 0 - 9.4-15.1 HA2 GLY 57 - QD1 LEU 418 far 0 90 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.33: * HA LEU 118 + QD2 LEU 118 OK 33 100 38 89 1.8-4.0 528/2.1=37, 3.9=36, 529/2.1=33, 3.0/3916=33...(9) HA LEU 118 - QD2 LEU 418 far 0 100 0 - 4.4-9.5 HA ARG 103 - QD2 LEU 118 far 0 97 0 - 6.3-8.4 HA ARG 103 - QD2 LEU 418 far 0 97 0 - 7.0-13.1 HA2 GLY 57 - QD2 LEU 118 far 0 90 0 - 9.0-16.1 HA2 GLY 57 - QD2 LEU 418 far 0 90 0 - 9.6-12.5 Violated in 11 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 2.4-3.8 528=100, 887/2.1=94, 3.0/3912=64, 529/2.1=56...(9) HA LEU 118 - HG LEU 418 far 0 100 0 - 6.7-12.5 HA ARG 103 - HG LEU 118 far 0 97 0 - 7.6-9.9 HA ARG 103 - HG LEU 418 far 0 97 0 - 9.3-17.8 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 LEU 118 - QD2 LEU 418 far 0 100 0 - 4.0-8.3 QB ALA 102 - QD2 LEU 418 far 0 83 0 - 5.2-12.6 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 6.5-9.4 Violated in 0 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.2-2.7 3.0=100 HA ARG 123 - HB3 LEU 122 far 0 90 0 - 3.8-5.1 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 8.4-14.4 HA ARG 108 - HB3 LEU 422 far 0 100 0 - 9.5-25.2 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 2 out of 5 assignments used, quality = 0.96: * HA LEU 122 + HG LEU 122 OK 95 100 95 100 2.4-4.3 3.7=100 HA ARG 123 + HG LEU 122 OK 26 90 30 95 3.2-6.7 3.0/3989=43, ~3992=28, ~1881=25, ~1884=25...(14) HA GLN 107 - HG LEU 122 far 0 89 0 - 6.8-13.5 HA ARG 108 - HG LEU 422 far 0 100 0 - 9.3-24.3 HA ARG 108 - HG LEU 122 far 0 100 0 - 9.9-15.5 Violated in 1 structures by 0.01 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 6 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 - 5.6-9.9 QB ALA 117 - HB3 LEU 396 far 0 78 0 - 6.2-15.3 QB ALA 63 - HB3 LEU 96 far 0 100 0 - 7.3-16.9 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 9.1-10.9 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 3 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 HD2 PRO 58 + HB3 LEU 96 OK 25 71 38 95 3.1-15.1 1.8/8242=83, 914/1.8=20, 846/851=20, 927/3.1=15...(11) HD2 PRO 58 + HB3 LEU 396 OK 24 71 40 85 3.5-7.1 931/3.1=23, 3.0/3316=19, 3.0/3333=18, ~8181=17...(12) HA GLU 90 - HB3 LEU 396 far 0 60 0 - 6.3-18.3 HA LEU 96 - HB3 LEU 396 far 0 100 0 - 7.5-10.9 HA GLU 114 - HB3 LEU 396 far 0 81 0 - 9.4-17.2 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 96 - HB3 LEU 396 far 0 100 0 - 5.9-8.1 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 3.1=100 QD2 LEU 96 - HB3 LEU 396 far 0 100 0 - 4.4-9.2 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 1 out of 5 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 0 85 0 - 4.8-12.2 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 5.6-8.8 HG LEU 96 - HB3 LEU 396 far 0 100 0 - 6.4-10.0 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 8.1-12.0 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 2.2-3.2 3.1=100 QD2 LEU 96 - HB2 LEU 396 lone 5 100 30 17 3.6-9.5 3350/849=5, 1112/7.4=5, 1202/1198=4, 1202/1198=3 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 3.1=100 QD1 LEU 96 - HB2 LEU 396 far 0 100 0 - 4.8-8.5 Violated in 0 structures by 0.00 A. Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 2 out of 6 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 96 OK 32 71 50 90 1.6-16.0 ~8242=61, 846/849=23, ~3336=15, 927/3.1=14...(14) HD2 PRO 58 - HB2 LEU 396 far 2 71 3 - 4.5-8.2 HA LEU 96 - HB2 LEU 396 far 0 100 0 - 6.9-10.9 HA GLU 90 - HB2 LEU 396 far 0 60 0 - 7.2-18.0 HA GLU 114 - HB2 LEU 396 far 0 81 0 - 9.8-17.1 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 3.1-4.0 3.7=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 7.0-9.1 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 3.1-4.0 3.7=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 1 out of 9 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 far 0 83 0 - 5.5-7.2 QD1 LEU 93 - HA LEU 396 far 0 92 0 - 6.3-10.9 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 6.6-9.2 HB3 LEU 96 - HA LEU 396 far 0 100 0 - 7.5-10.9 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 8.4-12.3 QG2 ILE 100 - HA LEU 396 far 0 83 0 - 8.9-13.8 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 9.3-12.7 QG1 VAL 88 - HA LEU 396 far 0 95 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.6-3.8 4.3=100 QB ALA 61 - HA LEU 96 far 0 85 0 - 5.5-12.2 QB ALA 61 - HA LEU 396 far 0 85 0 - 5.7-7.7 HG LEU 96 - HA LEU 396 far 0 100 0 - 7.7-11.1 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 9.8-12.4 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 4 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 0 100 0 - 6.9-10.9 QB ALA 63 - HA LEU 96 far 0 100 0 - 7.3-17.0 QB ALA 117 - HA LEU 396 far 0 78 0 - 7.5-15.9 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.6-3.8 4.3=100 HD2 PRO 58 + HG LEU 396 OK 29 71 45 92 3.4-7.4 1760/3956=40, 931/2.1=27, ~8181=22, ~1751=22...(13) HD2 PRO 58 - HG LEU 96 poor 18 71 25 - 3.8-15.5 HA GLU 90 - HG LEU 396 far 0 60 0 - 5.7-19.0 HA LEU 96 - HG LEU 396 far 0 100 0 - 7.7-11.1 HA GLU 114 - HG LEU 96 far 0 81 0 - 9.9-13.5 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): 2 out of 8 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.1-4.0 3.7=100 HD2 PRO 58 + QD1 LEU 96 OK 27 71 50 78 2.6-12.5 ~8242=39, 914/3.1=13, ~3336=10, 3.0/3324=10...(14) HD2 PRO 58 - QD1 LEU 396 poor 18 71 25 - 2.8-6.7 HA GLU 90 - QD1 LEU 396 far 0 60 0 - 5.8-15.1 HA GLU 114 - QD1 LEU 396 far 0 81 0 - 6.8-12.3 HA LEU 96 - QD1 LEU 396 far 0 100 0 - 7.0-9.1 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 7.2-9.9 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 8.3-12.3 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.74 A increased from 3.33 A): 2 out of 8 assignments used, quality = 0.92: * HA LEU 96 + QD2 LEU 96 OK 88 100 88 100 1.8-3.9 3.7=100 HD2 PRO 58 + QD2 LEU 396 OK 35 71 63 80 1.6-5.6 1760/1753=29, 1.8/1751=20, 3.0/8178=20, 2180/240=18...(14) HD2 PRO 58 - QD2 LEU 96 poor 14 71 20 - 1.7-11.6 HA GLU 90 - QD2 LEU 396 far 0 60 0 - 4.0-16.9 HA LEU 96 - QD2 LEU 396 far 0 100 0 - 5.9-9.5 HA GLU 114 - QD2 LEU 396 far 0 81 0 - 7.0-12.0 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 8.2-11.4 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 9.0-13.8 Violated in 1 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 0 100 0 - 4.8-8.7 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 4.11 A increased from 3.46 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 1.8-4.1 4.0=100 HA ARG 123 - QD1 LEU 122 far 5 90 5 - 3.0-5.9 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 4.9-10.8 HA ARG 108 - QD1 LEU 422 far 0 100 0 - 7.8-19.0 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.9-13.0 HA3 GLY 110 - QD1 LEU 422 far 0 57 0 - 8.9-18.6 HA GLN 107 - QD1 LEU 422 far 0 89 0 - 9.6-19.5 Violated in 1 structures by 0.00 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 3.44 A increased from 2.75 A): 2 out of 10 assignments used, quality = 0.98: * HA LEU 122 + QD2 LEU 122 OK 97 100 98 100 2.0-3.5 565=91, 2.9/3991=39, ~4014=30, 3.0/570=29...(19) HA ARG 123 + QD2 LEU 122 OK 29 90 35 91 2.3-6.2 3.0/3992=30, 5.4/565=24, ~3989=20, 3.6/1340=18...(16) HA GLN 107 - QD2 LEU 122 far 0 89 0 - 4.8-12.4 HA3 GLY 110 - QD2 LEU 386 far 0 38 0 - 5.5-15.8 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 7.0-13.4 HB2 SER 111 - QD2 LEU 386 far 0 78 0 - 7.1-14.3 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 8.3-14.4 HA ARG 108 - QD2 LEU 422 far 0 100 0 - 9.2-21.6 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 9.8-15.2 HB THR 56 - QD2 LEU 422 far 0 83 0 - 9.9-17.4 Violated in 0 structures by 0.00 A. Peak 939 from c13no.peaks (3.84, 3.84, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 128 + QA GLY 128 OK 100 100 - 100 Peak 942 from c13no.peaks (3.76, 3.76, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A): 1 out of 12 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 0 100 0 - 3.0-7.6 HD3 PRO 58 - HA2 GLY 394 far 0 65 0 - 5.2-12.8 HD3 PRO 58 - HA2 GLY 94 far 0 65 0 - 5.3-18.0 HA LEU 62 - HA2 GLY 394 far 0 99 0 - 6.0-12.7 HA GLU 113 - HA2 GLY 94 far 0 97 0 - 6.7-15.0 HA VAL 104 - HA2 GLY 94 far 0 98 0 - 7.6-14.7 HD3 PRO 112 - HA2 GLY 394 far 0 87 0 - 7.9-15.8 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 8.4-14.4 HA GLU 113 - HA2 GLY 394 far 0 97 0 - 8.8-15.6 HA LEU 45 - HA2 GLY 394 far 0 71 0 - 9.7-18.9 HD3 PRO 112 - HA2 GLY 94 far 0 87 0 - 9.7-16.9 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 7 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 0 100 0 - 3.0-7.6 HA LEU 93 - HA3 GLY 394 far 0 100 0 - 3.6-8.3 HA LEU 62 - HA3 GLY 394 far 0 73 0 - 4.4-11.9 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.5-5.1 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 7.2-14.4 HA LEU 45 - HA3 GLY 394 far 0 99 0 - 8.1-17.2 Violated in 0 structures by 0.00 A. Peak 947 from c13no.peaks (4.42, 4.42, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 57 + HA3 GLY 57 OK 100 100 - 100 Peak 948 from c13no.peaks (4.21, 4.42, 45.43 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 4.5-7.2 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 4.7-8.9 HA GLU 60 - HA3 GLY 357 far 0 92 0 - 5.6-15.8 HA2 GLY 57 - HA3 GLY 357 far 0 100 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 126 - HA2 GLY 357 far 0 93 0 - 7.3-21.5 HA3 GLY 57 - HA2 GLY 357 far 0 100 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 6.5-7.3 HA ALA 43 - HA3 GLY 339 far 0 92 0 - 6.8-23.5 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 7.5-9.5 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 2 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 86 - HA2 GLY 339 far 0 81 0 - 9.2-26.3 Violated in 0 structures by 0.00 A. Peak 956 from c13no.peaks (4.06, 4.06, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 959 from c13no.peaks (3.98, 3.98, 46.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 121 + QA GLY 121 OK 100 100 - 100 QA GLY 106 + QA GLY 106 OK 43 43 - 100 Peak 962 from c13no.peaks (3.85, 3.85, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 40 + HD2 PRO 40 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 50 50 - 100 Peak 963 from c13no.peaks (2.27, 2.27, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 40 + HG2 PRO 40 OK 100 100 - 100 HG2 PRO 58 + HG2 PRO 58 OK 98 98 - 100 Peak 966 from c13no.peaks (2.11, 4.69, 65.94 ppm; 5.50 A): 1 out of 9 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 340 far 0 78 0 - 6.3-18.3 HG3 PRO 40 - HA PRO 340 far 0 100 0 - 7.5-21.2 QG GLU 90 - HA PRO 340 far 0 60 0 - 7.6-21.3 QB GLU 67 - HA PRO 340 far 0 97 0 - 7.6-18.2 QB PRO 75 - HA PRO 40 far 0 78 0 - 8.3-17.3 QB GLU 67 - HA PRO 40 far 0 97 0 - 9.1-14.6 QG GLU 90 - HA PRO 40 far 0 60 0 - 9.3-20.9 QB GLU 85 - HA PRO 340 far 0 96 0 - 9.7-21.2 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 3 out of 8 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA TYR 52 + HA PRO 58 OK 81 97 88 95 2.8-5.6 41/42=83, 2068/46=71 HA LEU 96 + HA PRO 358 OK 39 71 100 56 3.2-5.4 ~3333=18, ~3316=17, 3345/2.3=17, ~1183=13 HA LEU 96 - HA PRO 58 far 5 71 8 - 5.5-13.2 HD2 PRO 58 - HA PRO 358 far 0 100 0 - 7.0-11.3 HA ALA 63 - HA PRO 358 far 0 97 0 - 7.4-16.0 HA TYR 52 - HA PRO 358 far 0 97 0 - 9.3-11.0 HA GLN 64 - HA PRO 358 far 0 60 0 - 9.4-16.7 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 1 out of 13 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 97 - HA PRO 358 poor 20 100 20 - 3.4-7.0 HA3 GLY 94 - HA PRO 358 far 3 65 5 - 3.8-10.3 HA3 GLY 94 - HA PRO 58 lone 1 65 50 3 2.8-16.2 1603/1605=2 HD3 PRO 58 - HA PRO 358 far 0 100 0 - 6.6-10.4 HA GLU 54 - HA PRO 58 far 0 90 0 - 7.2-9.5 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 7.4-19.6 HD2 PRO 97 - HA PRO 58 far 0 100 0 - 7.5-14.3 HA GLU 113 - HA PRO 358 far 0 89 0 - 7.7-11.7 HA GLU 113 - HA PRO 58 far 0 89 0 - 8.8-13.2 HD3 PRO 112 - HA PRO 58 far 0 98 0 - 9.1-16.6 HD3 PRO 98 - HA PRO 358 far 0 83 0 - 9.2-11.8 HA ARG 48 - HA PRO 58 far 0 85 0 - 9.8-12.8 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 3.0-3.0 2.3=100 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 3.6-25.9 HD2 PRO 97 - HG3 PRO 358 far 0 100 0 - 3.7-9.1 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 4.8-25.2 HD3 PRO 58 - HG3 PRO 358 far 0 100 0 - 5.2-10.0 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 6.0-14.9 HA3 GLY 94 - HG3 PRO 358 far 0 65 0 - 6.3-11.7 HA3 GLY 94 - HG3 PRO 58 far 0 65 0 - 6.6-16.7 HD3 PRO 58 - HG2 PRO 98 far 0 69 0 - 6.7-23.0 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 6.8-11.5 HD3 PRO 98 - HG3 PRO 58 far 0 83 0 - 7.0-20.0 HD2 PRO 126 - HG2 PRO 398 far 0 66 0 - 7.1-35.4 QA GLY 128 - HG2 PRO 398 far 0 45 0 - 7.1-36.1 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 7.1-16.1 HA VAL 104 - HG3 PRO 358 far 0 87 0 - 7.2-11.1 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.3-7.6 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 7.4-9.6 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 8.2-12.3 HD3 PRO 98 - HG3 PRO 358 far 0 83 0 - 8.5-14.0 HD3 PRO 112 - HG3 PRO 58 far 0 98 0 - 8.6-16.7 QA GLY 128 - HG3 PRO 358 far 0 76 0 - 9.0-21.6 HD2 PRO 97 - HG2 PRO 398 far 0 68 0 - 9.2-19.2 HD3 PRO 58 - HG2 PRO 398 far 0 69 0 - 9.4-14.6 HA GLU 54 - HG2 PRO 398 far 0 56 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 984 from c13no.peaks (4.09, 2.19, 27.95 ppm; 3.69 A): 1 out of 12 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 96 - HG3 PRO 358 far 7 71 10 - 3.2-8.0 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 4.3-14.0 HD2 PRO 58 - HG3 PRO 358 far 0 100 0 - 5.4-10.4 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 6.4-9.1 HD2 PRO 58 - HG2 PRO 98 far 0 69 0 - 6.9-23.8 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 8.6-11.7 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.6-8.8 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 9.1-13.2 HA TYR 52 - HG3 PRO 358 far 0 97 0 - 9.4-12.7 HA TYR 52 - HG2 PRO 98 far 0 63 0 - 9.7-22.3 HD2 PRO 58 - HG2 PRO 398 far 0 69 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 58 - HG3 PRO 358 far 0 100 0 - 6.8-9.5 HA GLU 125 - HG2 PRO 398 far 0 48 0 - 6.9-34.0 HA GLU 125 - HG2 PRO 98 far 0 48 0 - 9.1-21.5 HA PRO 58 - HG2 PRO 98 far 0 69 0 - 10.0-21.4 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 1 out of 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 358 far 2 98 3 - 3.7-6.2 HG2 PRO 97 - HD2 PRO 358 far 2 76 3 - 3.3-7.6 HG2 PRO 58 - HD2 PRO 358 far 0 100 0 - 6.4-10.2 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 6.4-8.9 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 6.6-18.3 HB VAL 119 - HD2 PRO 58 far 0 98 0 - 7.2-14.5 HG3 GLU 114 - HD2 PRO 58 far 0 98 0 - 8.9-16.8 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 58 - HD2 PRO 358 far 0 100 0 - 5.4-10.4 HG2 PRO 98 - HD2 PRO 58 far 0 99 0 - 6.9-23.8 HG3 GLU 113 - HD2 PRO 358 far 0 60 0 - 8.9-15.3 HG3 GLU 113 - HD2 PRO 58 far 0 60 0 - 9.2-16.7 HG2 PRO 98 - HD2 PRO 358 far 0 99 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 997 from c13no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 999 from c13no.peaks (4.00, 4.35, 64.12 ppm; 4.54 A): 1 out of 6 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 far 5 100 5 - 4.6-9.0 HD2 PRO 75 - HA PRO 375 far 3 100 3 - 4.5-10.4 HA GLN 71 - HA PRO 375 far 0 81 0 - 5.0-15.1 HA GLN 71 - HA PRO 75 far 0 81 0 - 5.1-12.1 HB3 SER 79 - HA PRO 375 far 0 100 0 - 8.7-16.8 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 2 out of 6 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 28 89 40 79 3.0-6.6 7.0=42, 311/3.5=27, 2701/2.2=16, 2675/3.6=15...(7) QD ARG 74 - HA PRO 375 far 4 89 5 - 4.6-12.1 HD3 PRO 75 - HA PRO 375 far 3 100 3 - 5.1-10.7 HD3 ARG 70 - HA PRO 375 far 2 93 3 - 4.9-13.7 HD3 ARG 70 - HA PRO 75 far 0 93 0 - 5.7-12.0 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; 4.11 A increased from 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 75 - HD3 PRO 375 far 0 100 0 - 5.1-10.7 Violated in 0 structures by 0.00 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 4.21 A increased from 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 75 - HD2 PRO 375 far 0 100 0 - 4.5-10.4 Violated in 0 structures by 0.00 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 3 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 375 far 0 78 0 - 4.9-20.6 QB PRO 75 - HD3 PRO 375 far 0 100 0 - 6.1-9.9 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 1 out of 9 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 375 poor 20 99 20 - 0.8-8.5 QB ARG 70 - HD3 PRO 75 poor 15 99 28 57 1.7-6.9 995/4.8=33, 2573/8315=22, 2583=11, 2573/7.6=6 QB GLU 76 - HD3 PRO 375 far 5 100 5 - 3.1-11.7 QB GLU 76 - HD3 PRO 75 far 2 100 3 - 3.8-6.3 QG PRO 75 - HD3 PRO 375 far 0 100 0 - 5.4-9.6 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 5.7-15.0 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 6.2-11.7 QB GLN 82 - HD3 PRO 375 far 0 96 0 - 6.2-16.3 Violated in 0 structures by 0.00 A. Peak 1013 from c13no.peaks (1.99, 1.99, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 75 + QG PRO 75 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 93 93 - 100 Peak 1016 from c13no.peaks (3.60, 4.46, 62.99 ppm; 5.50 A): 1 out of 2 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 15 100 15 - 2.5-12.3 Violated in 0 structures by 0.00 A. Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 1 out of 7 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 109 - HA PRO 409 far 5 100 5 - 3.9-10.8 HB2 ARG 108 - HA PRO 109 far 0 92 0 - 4.8-6.2 HB2 ARG 108 - HA PRO 409 far 0 92 0 - 5.1-15.4 HG LEU 89 - HA PRO 109 far 0 89 0 - 7.5-14.1 HG LEU 89 - HA PRO 409 far 0 89 0 - 8.1-13.2 HB2 LEU 86 - HA PRO 409 far 0 90 0 - 9.4-21.4 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 3 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 109 - HA PRO 409 far 3 100 3 - 3.7-9.1 HB3 PRO 112 - HA PRO 409 far 0 78 0 - 6.5-13.9 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 2 out of 16 assignments used, quality = 1.00: * HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 112 + HA PRO 412 OK 24 100 25 95 1.8-8.0 2.3/1052=22, 1.8/1036=21, 2.3/1049=20, 3.0/486=18...(22) HA GLU 113 - HA PRO 412 poor 15 99 23 66 1.7-9.1 2.9/3809=16, 4.9/486=11, 4.9/1042=9, 3.6/3803=9...(14) HA GLU 113 - HA PRO 112 far 0 99 0 - 4.3-4.7 HA LEU 62 - HA PRO 412 far 0 71 0 - 5.0-9.0 HA2 GLY 110 - HA PRO 412 far 0 95 0 - 5.1-11.4 HA LEU 62 - HA PRO 112 far 0 71 0 - 5.9-11.1 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 6.5-13.0 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.4-8.5 HA3 GLY 94 - HA PRO 412 far 0 87 0 - 8.6-12.4 HA ARG 66 - HA PRO 112 far 0 99 0 - 8.7-14.8 HA ARG 66 - HA PRO 412 far 0 99 0 - 9.1-14.2 HD3 PRO 58 - HA PRO 112 far 0 98 0 - 9.1-16.1 HA VAL 104 - HA PRO 412 far 0 98 0 - 9.3-14.9 HA GLU 81 - HA PRO 112 far 0 65 0 - 9.5-17.4 HA VAL 104 - HA PRO 112 far 0 98 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 112 + HA PRO 412 OK 41 100 43 96 1.0-8.2 2.3/1052=23, 2.3/1049=21, 3.0/486=19, 3760/3.6=16...(22) Violated in 0 structures by 0.00 A. Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 2 out of 12 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 112 + HA PRO 412 OK 24 100 25 94 1.7-7.2 1042=20, 1.8/486=20, 2.3/1052=18, 2.3/1049=17...(29) HB2 LEU 93 - HA PRO 112 poor 18 78 23 - 1.2-8.1 HB3 GLU 113 - HA PRO 412 far 7 97 8 - 1.7-10.9 HB2 LEU 93 - HA PRO 412 far 0 78 0 - 4.2-8.3 HB3 PRO 109 - HA PRO 412 far 0 78 0 - 4.6-9.4 HG LEU 118 - HA PRO 412 far 0 68 0 - 5.3-13.5 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 5.4-6.6 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 5.8-7.6 QB ALA 61 - HA PRO 112 far 0 92 0 - 6.4-11.6 QB ALA 61 - HA PRO 412 far 0 92 0 - 6.6-10.1 HG LEU 118 - HA PRO 112 far 0 68 0 - 7.5-11.4 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.26 A increased from 4.01 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 112 + HA PRO 412 OK 47 100 48 98 1.1-8.4 3776/3744=39, 1052=31, 1.8/1049=23, 2.3/486=22...(26) HG2 GLN 91 - HA PRO 112 far 0 90 0 - 6.9-11.9 HG LEU 86 - HA PRO 112 far 0 90 0 - 7.4-13.4 HG LEU 87 - HA PRO 112 far 0 95 0 - 8.4-13.9 HG LEU 86 - HA PRO 412 far 0 90 0 - 8.7-16.2 HG2 GLN 91 - HA PRO 412 far 0 90 0 - 8.7-11.6 HG LEU 87 - HA PRO 412 far 0 95 0 - 9.5-15.5 Violated in 0 structures by 0.00 A. Peak 1040 from c13no.peaks (1.91, 1.91, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 112 + HB3 PRO 112 OK 100 100 - 100 Peak 1041 from c13no.peaks (2.10, 1.91, 32.80 ppm; 3.21 A): 1 out of 18 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 112 - HB3 PRO 412 far 10 100 10 - 2.9-6.7 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 3.9-10.3 QB GLU 114 - HB3 PRO 412 far 0 90 0 - 4.5-10.0 HG2 PRO 109 - HB3 PRO 412 far 0 99 0 - 5.2-12.2 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 5.6-8.1 QB GLU 85 - HB3 PRO 412 far 0 71 0 - 5.7-11.5 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 6.2-13.6 HB2 LEU 118 - HB3 PRO 412 far 0 76 0 - 6.6-15.8 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 6.9-11.9 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 7.1-10.7 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.2-10.7 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 8.5-12.3 QB GLN 105 - HB3 PRO 112 far 0 100 0 - 8.8-16.1 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 9.4-14.2 QB GLN 105 - HB3 PRO 412 far 0 100 0 - 9.7-14.8 HB2 LEU 118 - HB3 PRO 112 far 0 76 0 - 9.7-13.1 QB PRO 75 - HB3 PRO 112 far 0 98 0 - 9.9-19.9 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 13 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 112 + HB3 PRO 412 OK 31 100 33 95 1.7-7.2 486/1.8=22, 1052/2.3=20, 1037=19, 1049/2.3=18...(29) HB3 SER 111 - HB3 PRO 412 far 0 93 0 - 4.2-9.8 HA PHE 92 - HB3 PRO 412 far 0 95 0 - 4.6-10.6 HA PHE 92 - HB3 PRO 112 far 0 95 0 - 4.7-10.1 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 5.0-7.0 HA GLN 91 - HB3 PRO 412 far 0 97 0 - 5.1-13.6 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 5.6-12.3 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 5.9-11.6 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 6.4-10.1 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 8.4-15.7 HA GLN 105 - HB3 PRO 412 far 0 99 0 - 8.7-15.0 HA GLN 105 - HB3 PRO 112 far 0 99 0 - 8.8-15.7 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 13 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 112 + HG2 PRO 412 OK 41 100 43 95 0.9-8.8 1052/1.8=24, 485=21, 486/2.3=21, 2.3/3785=21...(24) HB3 SER 111 - HG2 PRO 112 far 7 93 8 - 3.3-6.3 HB3 SER 111 - HG2 PRO 412 far 0 93 0 - 4.8-8.5 HA GLN 91 - HG2 PRO 412 far 0 97 0 - 6.0-14.7 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 6.1-12.3 HA PHE 92 - HG2 PRO 412 far 0 95 0 - 6.6-12.1 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 7.1-15.2 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 7.1-14.3 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 7.4-12.7 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 7.5-11.4 HA GLN 82 - HG2 PRO 412 far 0 65 0 - 8.5-18.2 HA GLN 105 - HG2 PRO 412 far 0 99 0 - 8.9-16.4 Violated in 0 structures by 0.00 A. Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HG3 PRO 412 far 18 100 18 - 2.6-7.1 HB3 CYS 69 - HG3 PRO 412 far 0 63 0 - 8.5-15.6 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 4.07 A increased from 3.83 A): 2 out of 13 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 112 + HG3 PRO 412 OK 46 100 48 96 1.1-8.4 1038=28, 1049/1.8=22, 486/2.3=20, 1036/2.3=19...(24) HB3 SER 111 - HG3 PRO 112 far 5 93 5 - 3.8-6.2 HB3 SER 111 - HG3 PRO 412 far 2 93 3 - 3.5-8.2 HA PHE 92 - HG3 PRO 412 far 0 95 0 - 4.9-12.7 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 6.0-12.4 HA GLN 91 - HG3 PRO 412 far 0 97 0 - 6.1-15.3 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 6.3-14.5 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 6.9-13.9 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 7.4-11.1 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 7.8-12.2 HA GLN 82 - HG3 PRO 412 far 0 65 0 - 8.2-16.5 HA GLN 105 - HG3 PRO 412 far 0 99 0 - 9.7-16.7 Violated in 0 structures by 0.00 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 126 far 2 99 3 - 3.6-10.1 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 4.8-16.7 HB3 PRO 98 - HA PRO 426 far 0 99 0 - 6.1-35.3 HB2 ARG 103 - HA PRO 426 far 0 93 0 - 7.9-31.1 HB2 GLU 53 - HA PRO 426 far 0 99 0 - 8.0-25.9 HB VAL 104 - HA PRO 126 far 0 90 0 - 9.8-19.2 Violated in 0 structures by 0.00 A. Peak 1059 from c13no.peaks (2.07, 4.44, 63.95 ppm; 3.96 A): 1 out of 9 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 99 - HA PRO 426 far 2 78 3 - 3.7-29.1 QB GLU 99 - HA PRO 126 far 0 78 0 - 4.5-17.6 HB2 GLU 125 - HA PRO 126 far 0 98 0 - 4.6-6.2 QB GLN 105 - HA PRO 426 far 0 65 0 - 6.2-28.6 HB2 GLN 101 - HA PRO 426 far 0 97 0 - 7.5-29.5 HG3 GLN 101 - HA PRO 426 far 0 92 0 - 9.1-28.6 HB2 GLU 125 - HA PRO 426 far 0 98 0 - 9.6-34.9 QG PRO 126 - HA PRO 426 far 0 100 0 - 9.6-33.4 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 11 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 3.9-5.4 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.8-6.6 QG GLU 99 - HB3 PRO 426 far 0 68 0 - 5.2-27.6 QB GLN 107 - HB2 PRO 409 far 0 90 0 - 5.4-11.8 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 8.0-17.3 QG GLU 125 - HB3 PRO 426 far 0 99 0 - 8.6-31.8 QB GLN 107 - HB3 PRO 426 far 0 95 0 - 9.0-28.3 QG GLU 125 - HB2 PRO 409 far 0 95 0 - 9.2-25.5 HG2 PRO 97 - HB3 PRO 426 far 0 63 0 - 9.3-30.0 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 9.5-20.0 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 - QG PRO 126 far 0 90 0 - 4.0-7.8 QA GLY 128 - QG PRO 426 far 0 90 0 - 4.7-32.6 HA VAL 104 - QG PRO 426 far 0 71 0 - 7.1-26.3 HA GLU 54 - QG PRO 426 far 0 98 0 - 7.7-18.8 HD3 PRO 98 - QG PRO 426 far 0 95 0 - 9.1-31.4 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 14 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HB2 PRO 412 far 9 87 10 - 1.2-9.3 HB2 LEU 89 - HB2 PRO 112 far 2 87 3 - 1.8-7.8 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 4.1-13.2 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 5.0-9.8 HG3 GLU 114 - HB2 PRO 412 far 0 86 0 - 5.7-10.4 HG3 GLU 85 - HB2 PRO 412 far 0 83 0 - 6.5-14.2 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 8.1-8.6 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 8.1-14.3 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 9.1-14.9 HG2 PRO 40 - HB3 PRO 338 far 0 100 0 - 9.1-25.3 HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 9.2-13.4 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 9.3-13.8 HB VAL 119 - HB2 PRO 412 far 0 86 0 - 9.5-15.9 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 - HB2 PRO 412 far 0 53 0 - 5.5-12.4 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 6.3-12.0 HA ALA 95 - HB2 PRO 112 far 0 57 0 - 8.1-16.1 Violated in 0 structures by 0.00 A. Peak 1075 from c13no.peaks (2.08, 2.08, 32.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 38 + HB3 PRO 38 OK 100 100 - 100 HB2 PRO 112 + HB2 PRO 112 OK 70 70 - 100 Peak 1077 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1079 from c13no.peaks (3.93, 3.93, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + QD PRO 38 OK 100 100 - 100 Peak 1081 from c13no.peaks (3.83, 4.16, 66.36 ppm; 4.40 A): 1 out of 9 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 58 - HA PRO 98 far 6 83 8 - 3.9-21.3 HA GLU 54 - HA PRO 98 far 0 100 0 - 5.2-25.2 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 7.0-7.1 HD2 PRO 97 - HA PRO 398 far 0 89 0 - 7.6-18.5 QA GLY 128 - HA PRO 98 far 0 100 0 - 7.6-25.0 HD3 PRO 58 - HA PRO 398 far 0 83 0 - 8.5-13.2 HD2 PRO 126 - HA PRO 398 far 0 95 0 - 8.6-33.7 QA GLY 128 - HA PRO 398 far 0 100 0 - 9.0-34.4 Violated in 0 structures by 0.00 A. Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 4.10 A increased from 3.28 A): 1 out of 8 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 5.5-5.6 QB GLN 105 - HA PRO 98 far 0 99 0 - 6.0-8.9 HB3 PRO 58 - HA PRO 98 far 0 65 0 - 6.6-18.4 QB GLN 59 - HA PRO 98 far 0 99 0 - 7.6-20.5 HG3 PRO 97 - HA PRO 398 far 0 100 0 - 8.1-19.4 HB2 GLU 60 - HA PRO 98 far 0 73 0 - 8.7-24.5 HB3 PRO 58 - HA PRO 398 far 0 65 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 11 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 398 far 0 92 0 - 4.3-24.8 QB GLU 54 - HA PRO 98 far 0 60 0 - 5.5-24.6 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 6.5-9.9 HB VAL 104 - HA PRO 98 far 0 76 0 - 6.8-9.9 HB3 PRO 126 - HA PRO 398 far 0 99 0 - 7.0-33.1 HB3 GLU 60 - HA PRO 98 far 0 90 0 - 8.4-24.1 HG LEU 93 - HA PRO 398 far 0 99 0 - 8.8-17.1 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 9.2-26.5 HG LEU 93 - HA PRO 98 far 0 99 0 - 9.7-13.3 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.7-13.5 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 3.9-3.9 3.8=100 HG3 PRO 58 - HA PRO 98 far 0 99 0 - 5.2-19.0 HG3 PRO 58 - HA PRO 398 far 0 99 0 - 8.0-13.8 Violated in 0 structures by 0.00 A. Peak 1097 from c13no.peaks (5.02, 5.02, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + HA SER 111 OK 100 100 - 100 Peak 1098 from c13no.peaks (4.31, 4.31, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 111 + HB2 SER 111 OK 100 100 - 100 Peak 1099 from c13no.peaks (3.99, 3.99, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 111 + HB3 SER 111 OK 100 100 - 100 Peak 1102 from c13no.peaks (4.00, 4.00, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 79 + HB3 SER 79 OK 100 100 - 100 Peak 1103 from c13no.peaks (4.45, 4.45, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 79 + HB2 SER 79 OK 100 100 - 100 Peak 1106 from c13no.peaks (3.24, 3.24, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 97 + HD3 PRO 97 OK 100 100 - 100 Peak 1108 from c13no.peaks (3.82, 3.24, 50.60 ppm; 3.37 A): 1 out of 9 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 58 - HD3 PRO 397 poor 16 100 30 54 2.4-7.3 2161/241=22, 2160/228=20, 8181/3327=10, 2731/2728=9...(6) HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 4.1-15.6 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 5.7-8.0 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 6.1-6.2 HD3 PRO 98 - HD3 PRO 397 far 0 89 0 - 7.5-17.7 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.6-10.9 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 8.6-18.9 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 8.7-21.8 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 9.1-11.9 HB2 PHE 50 - HD2 PRO 397 far 0 76 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HA PRO 97 OK 100 100 - 100 Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A): 3 out of 8 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.3-2.5 2.5=100 HD3 PRO 58 + HA PRO 97 OK 20 100 33 63 4.0-19.2 8242/6.1=49, 2162/5.7=16, 8181/6.4=8, 3341/4.8=6 HA GLU 54 - HA PRO 97 far 7 95 8 - 4.9-22.4 HD3 PRO 58 - HA PRO 397 far 0 100 0 - 6.3-11.2 HD2 PRO 97 - HA PRO 397 far 0 100 0 - 7.6-15.6 HA GLU 54 - HA PRO 397 far 0 95 0 - 7.8-9.9 QA GLY 128 - HA PRO 97 far 0 83 0 - 8.7-24.4 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 5 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 97 - HA PRO 397 far 0 100 0 - 8.3-15.5 QD ARG 103 - HA PRO 97 far 0 99 0 - 8.5-11.5 QD ARG 124 - HA PRO 97 far 0 92 0 - 9.0-18.4 HB2 PHE 50 - HA PRO 397 far 0 76 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 3 out of 9 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLN 101 + HA PRO 97 OK 70 78 95 94 3.7-5.5 3.0/3518=86, 3506/6.4=35, 3507/6.4=31, 3316/6.1=6 HG3 GLN 101 + HA PRO 97 OK 63 87 73 100 4.1-5.7 1.8/3518=98, 4094/4.5=59, 1184/5.7=51, 4092/6.4=40...(8) HB3 GLU 60 - HA PRO 97 far 9 57 15 - 4.9-21.8 QB GLU 99 - HA PRO 97 far 2 97 3 - 5.5-6.1 QB GLU 54 - HA PRO 97 far 2 89 3 - 5.6-21.9 QB GLU 54 - HA PRO 397 far 0 89 0 - 7.9-10.6 HB2 GLU 125 - HA PRO 97 far 0 73 0 - 8.9-20.2 HB3 PRO 97 - HA PRO 397 far 0 100 0 - 9.8-16.5 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 8 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.4-4.7 4.6=100 HB2 GLU 60 - HA PRO 97 far 12 68 18 - 5.2-22.4 QB GLN 59 - HA PRO 97 far 0 97 0 - 5.8-18.9 HB3 PRO 58 - HA PRO 97 far 0 71 0 - 7.6-16.6 HB3 PRO 58 - HA PRO 397 far 0 71 0 - 7.6-9.5 QB GLN 105 - HA PRO 97 far 0 100 0 - 8.7-11.9 HG3 PRO 97 - HA PRO 397 far 0 100 0 - 9.5-16.7 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 4.0-4.0 3.8=100 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 6.1-18.5 QG GLU 54 - HA PRO 397 far 0 83 0 - 6.2-9.1 QG GLU 54 - HA PRO 97 far 0 83 0 - 6.5-20.9 QG GLU 125 - HA PRO 97 far 0 83 0 - 7.8-18.7 HB VAL 119 - HA PRO 97 far 0 93 0 - 8.0-10.5 HG2 PRO 97 - HA PRO 397 far 0 100 0 - 8.3-17.3 HG2 PRO 58 - HA PRO 397 far 0 76 0 - 8.4-11.8 HB VAL 119 - HA PRO 397 far 0 93 0 - 9.2-18.1 HB2 PRO 126 - HA PRO 397 far 0 63 0 - 10.0-32.7 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 4 assignments used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 ARG 78 - HA ASP 337 far 0 83 0 - 8.2-31.1 HD3 ARG 78 - HA ASP 37 far 0 83 0 - 9.1-29.2 HB3 TRP 72 - HA ASP 37 far 0 60 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.82 A increased from 4.54 A): 1 out of 7 assignments used, quality = 0.94: * HD3 ARG 44 + HA ARG 44 OK 94 100 95 99 2.1-4.7 5.2=78, 1834/3.0=57, ~705=43, 312/1843=40...(12) HD3 ARG 44 - HA ARG 344 far 15 100 15 - 1.8-9.9 HB2 CYS 69 - HA ARG 44 far 2 99 3 - 4.5-9.0 HB2 CYS 69 - HA ARG 344 far 0 99 0 - 5.0-11.0 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.9-11.2 HB3 PHE 50 - HA ARG 344 far 0 99 0 - 8.4-13.8 HG2 MET 83 - HA ARG 344 far 0 95 0 - 9.9-17.4 Violated in 0 structures by 0.00 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 1.6-5.3 5.2=100 HD2 ARG 44 - HA ARG 344 lone 0 100 20 1 2.0-10.8 HD3 ARG 70 - HA ARG 344 far 0 85 0 - 5.5-13.8 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 6.0-11.7 Violated in 0 structures by 0.00 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 44 - HA ARG 344 far 5 100 5 - 3.6-11.5 QD1 LEU 73 - HA ARG 344 far 0 93 0 - 7.8-13.3 QD1 LEU 73 - HA ARG 44 far 0 93 0 - 8.6-11.8 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 9.0-14.1 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 2.3-3.0 3.0=100 HB3 LEU 68 + HA ARG 44 OK 68 95 83 88 1.3-6.2 3.1/2497=51, 3.1/2507=28, 2524/1843=21, 1811/3.0=18...(10) HB2 ARG 44 - HA ARG 344 far 5 100 5 - 4.3-11.5 HB3 LEU 68 - HA ARG 344 far 2 95 3 - 3.1-11.8 HG3 ARG 70 - HA ARG 344 far 0 68 0 - 4.8-15.8 HG3 ARG 70 - HA ARG 44 far 0 68 0 - 5.9-13.0 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 2.0-4.0 4.0=100 HG3 ARG 44 - HA ARG 344 far 8 100 8 - 3.9-10.3 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 6 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.1-3.9 4.0=100 HG2 ARG 44 - HA ARG 344 far 5 100 5 - 2.6-10.9 QD2 LEU 65 - HA ARG 344 far 0 99 0 - 5.3-10.6 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 6.1-9.1 Violated in 0 structures by 0.00 A. Peak 1160 from c13no.peaks (0.60, 0.60, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1161 from c13no.peaks (-0.75, -0.75, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1166 from c13no.peaks (1.65, 1.65, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 46 + QG ARG 46 OK 100 100 - 100 Peak 1167 from c13no.peaks (3.98, 1.65, 28.60 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.1-3.4 3.3=100 HA ARG 46 - QG ARG 346 far 0 100 0 - 6.1-15.5 HA GLN 71 - QG ARG 46 far 0 100 0 - 9.1-13.9 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; 4.02 A increased from 3.39 A): 1 out of 12 assignments used, quality = 0.94: * HA ARG 46 + QD ARG 46 OK 94 100 95 99 3.0-4.2 53=85, 2.9/661=63, ~664=42, ~666=41...(7) QA GLY 121 - QD ARG 103 far 10 97 10 - 2.2-8.4 HA ILE 100 - QD ARG 103 far 9 53 18 - 2.2-5.7 QA GLY 106 - QD ARG 103 far 6 55 10 - 3.7-5.8 QA GLY 127 - QD ARG 103 far 2 90 3 - 3.4-17.6 HA GLN 105 - QD ARG 403 far 0 95 0 - 5.1-18.8 QA GLY 127 - QD ARG 403 far 0 90 0 - 5.2-29.1 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.3-8.5 QA GLY 121 - QD ARG 403 far 0 97 0 - 6.4-20.2 QA GLY 106 - QD ARG 403 far 0 55 0 - 6.4-18.1 HA ARG 46 - QD ARG 346 far 0 100 0 - 7.1-15.5 HA GLN 71 - QD ARG 46 far 0 100 0 - 8.1-11.9 Violated in 2 structures by 0.01 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 4.49 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.98: * QD ARG 48 + HA ARG 48 OK 98 100 98 100 2.4-4.5 4.3=100 QD ARG 48 - HA ARG 348 far 3 100 3 - 3.6-11.1 Violated in 2 structures by 0.01 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 7 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 QB ARG 48 - HA ARG 348 far 3 100 3 - 2.7-9.2 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 6.8-9.8 HB3 GLU 41 - HA ARG 48 far 0 95 0 - 8.0-13.5 HB2 LEU 45 - HA ARG 348 far 0 65 0 - 8.2-14.7 HB2 LEU 86 - HA ARG 348 far 0 87 0 - 8.3-20.4 HG LEU 86 - HA ARG 348 far 0 76 0 - 9.0-21.0 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.26 A): 1 out of 12 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.0-3.3 3.4=100 QG ARG 48 - HA ARG 348 far 0 100 0 - 4.4-9.1 QB ALA 95 - HA ARG 348 far 0 99 0 - 4.8-8.2 QG ARG 46 - HA ARG 348 far 0 60 0 - 5.5-14.3 QB ALA 95 - HA ARG 48 far 0 99 0 - 5.6-9.1 HG LEU 45 - HA ARG 48 far 0 100 0 - 5.9-10.6 QG ARG 66 - HA ARG 348 far 0 65 0 - 6.3-14.7 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.4-8.3 HG LEU 45 - HA ARG 348 far 0 100 0 - 7.9-15.6 QB ALA 43 - HA ARG 48 far 0 98 0 - 8.7-10.0 QB ALA 43 - HA ARG 348 far 0 98 0 - 9.1-13.4 QG ARG 66 - HA ARG 48 far 0 65 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 1177 from c13no.peaks (2.84, 2.84, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + QD ARG 48 OK 100 100 - 100 Peak 1178 from c13no.peaks (1.62, 1.62, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 48 + QG ARG 48 OK 100 100 - 100 Peak 1179 from c13no.peaks (3.83, 1.62, 26.01 ppm; 4.72 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.0-3.3 3.4=100 HA ARG 48 - QG ARG 348 far 3 100 3 - 4.4-9.1 HD3 PRO 98 - QG ARG 348 far 0 100 0 - 8.6-18.8 HD2 PRO 97 - QG ARG 348 far 0 90 0 - 8.9-15.9 HD2 PRO 97 - QG ARG 48 far 0 90 0 - 9.5-17.0 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 4 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 48 - QB ARG 348 far 3 100 3 - 2.7-9.2 HD3 PRO 98 - QB ARG 348 far 0 100 0 - 9.7-17.8 HD2 PRO 97 - QB ARG 48 far 0 90 0 - 9.8-17.0 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 4.62 A increased from 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 48 + QD ARG 48 OK 100 100 100 100 2.4-4.5 4.3=100 HA ARG 48 - QD ARG 348 far 3 100 3 - 3.6-11.1 HD3 PRO 98 - QD ARG 348 far 0 100 0 - 7.8-19.3 HD2 PRO 97 - QD ARG 348 far 0 90 0 - 8.8-17.1 Violated in 0 structures by 0.00 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 4.53 A increased from 3.81 A): 1 out of 6 assignments used, quality = 0.90: * HD3 ARG 70 + HA ARG 70 OK 90 100 90 100 1.8-4.8 3.0/1195=78, 5.2=68, 1.8/2578=64, 2597/3.0=54...(11) HD3 PRO 75 - HA ARG 370 poor 19 93 20 - 2.8-9.8 HD3 PRO 75 - HA ARG 70 far 12 93 13 - 3.0-6.6 HD3 ARG 70 - HA ARG 370 lone 2 100 20 8 3.0-8.8 2565=2, 2597/3.0=2, 3.0/2589=1, 3.2/215=1 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 5.7-14.4 HD2 ARG 44 - HA ARG 370 far 0 85 0 - 7.8-12.5 Violated in 1 structures by 0.01 A. Peak 1189 from c13no.peaks (1.75, 1.75, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HG2 ARG 70 + HG2 ARG 70 OK 78 78 - 100 Peak 1190 from c13no.peaks (1.53, 1.53, 28.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HG3 ARG 70 + HG3 ARG 70 OK 90 90 - 100 Peak 1193 from c13no.peaks (3.62, 1.75, 28.60 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.74: * HA ARG 70 + HG2 ARG 70 OK 74 78 95 100 2.0-3.8 1195=100, 3.0/2607=48, 213/1.8=44, 1188/3.0=43...(12) HA ARG 70 - HG2 ARG 370 far 6 78 8 - 2.2-8.6 Violated in 4 structures by 0.01 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 1 out of 12 assignments used, quality = 0.92: * HG2 ARG 70 + HA ARG 70 OK 92 100 93 100 2.0-3.8 1193=96, 2607/3.0=47, 1.8/213=43, 3.0/1188=42...(11) QB LEU 84 - HA ARG 70 far 17 97 18 - 2.6-7.3 ?HB3 LEU 73 - HA ARG 370 poor 12 29 40 - 1.4-6.7 HG2 ARG 70 - HA ARG 370 far 8 100 8 - 2.2-8.6 QB LEU 84 - HA ARG 370 far 7 97 8 - 2.2-8.6 QD LYS 80 - HA ARG 370 far 0 100 0 - 4.1-13.9 QE MET 83 - HA ARG 70 far 0 60 0 - 4.6-8.1 QE MET 83 - HA ARG 370 far 0 60 0 - 4.8-9.1 QD LYS 80 - HA ARG 70 far 0 100 0 - 6.8-10.8 HB2 LEU 86 - HA ARG 370 far 0 83 0 - 8.2-15.2 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 9.2-14.3 Violated in 5 structures by 0.02 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 4 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 ARG 70 - HA ARG 378 far 0 100 0 - 8.3-17.2 HG3 ARG 70 - HA ARG 78 far 0 100 0 - 9.2-17.6 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 5 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.1-3.2 3.8=100 HB3 LYS 80 - HA ARG 378 far 0 85 0 - 6.8-21.3 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 7.6-9.5 HG3 ARG 78 - HA ARG 378 far 0 100 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 2.0-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 4.3-5.6 HA GLN 107 - QB ARG 423 far 0 100 0 - 10.0-25.8 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 - 6.1-9.2 QD ARG 123 - HG3 ARG 403 far 0 98 0 - 7.8-22.1 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 5 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.3 2.5=100 HB2 TRP 72 - HG LEU 386 far 0 90 0 - 4.8-18.2 QD ARG 123 - HG2 ARG 403 far 0 97 0 - 6.2-22.7 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 6.4-14.5 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 6.8-9.7 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 7 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 5.0-11.9 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 5.2-9.1 HB3 PRO 98 - HA ARG 423 far 0 92 0 - 6.1-29.2 HB3 GLN 101 - HA ARG 423 far 0 76 0 - 6.1-25.0 HB VAL 104 - HA ARG 123 far 0 99 0 - 7.4-12.3 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 8.6-14.2 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.79 A increased from 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.8 3.7=100 HB ILE 100 - HA ARG 123 far 0 99 0 - 3.9-8.3 HB2 LEU 122 - HA ARG 123 far 0 68 0 - 4.1-5.7 HB3 ARG 124 - HA ARG 123 far 0 76 0 - 4.1-6.1 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 4.6-10.6 HG2 ARG 103 - HA ARG 423 far 0 97 0 - 9.6-26.7 Violated in 0 structures by 0.00 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.97: * HG3 ARG 123 + HA ARG 123 OK 97 100 98 99 2.1-3.4 4033=80, 1.8/4034=60, 2.5/1235=42, 4043/3.0=41...(11) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 4.2-9.1 Violated in 1 structures by 0.00 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 4.17 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.95: * HA ARG 123 + QD ARG 123 OK 95 100 95 100 2.0-4.2 4.4=87, 1232/2.5=83, 4034/2.5=76, 3.0/612=54...(14) HA LEU 122 - QD ARG 123 far 0 90 0 - 4.9-7.5 HA ALA 61 - QD ARG 423 far 0 97 0 - 9.4-15.2 Violated in 2 structures by 0.00 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 0 76 0 - 4.9-7.4 HB ILE 100 - HA ARG 124 far 0 90 0 - 8.2-11.9 HB ILE 100 - HA ARG 424 far 0 90 0 - 9.0-23.9 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 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.1-4.2 574=94, 573/2.1=92, 3.0/4051=88, ~1339=40...(6) 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 = 0.99: * QD ARG 74 + HA ARG 74 OK 95 100 95 100 1.7-4.5 4.2=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 1.9-4.1 3.8=100 QD ARG 74 - HA ARG 374 far 18 100 18 - 2.5-10.6 HD3 PRO 75 - HA ARG 374 far 16 89 18 - 1.9-8.9 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.35 A increased from 3.15 A): 1 out of 8 assignments used, quality = 0.97: * QG ARG 74 + HA ARG 74 OK 97 100 100 97 2.0-3.3 3.4=96, ~996=21, ~994=8 QG ARG 74 - HA ARG 374 far 10 100 10 - 2.2-10.4 ?HB3 LEU 73 - HA ARG 374 far 4 50 8 - 2.9-8.4 QG ARG 66 - HA ARG 374 far 0 100 0 - 6.3-14.4 QB ALA 43 - HA ARG 374 far 0 76 0 - 7.5-13.2 QG ARG 66 - HA ARG 74 far 0 100 0 - 8.1-13.7 QB ALA 43 - HA ARG 74 far 0 76 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 1267 from c13no.peaks (1.92, 1.92, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 74 + HB2 ARG 74 OK 100 100 - 100 HB3 GLU 113 + HB3 GLU 113 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 69 69 - 100 Peak 1268 from c13no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1269 from c13no.peaks (1.80, 3.19, 44.13 ppm; 3.32 A): 1 out of 13 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-3.3 3.2=100 HB3 ARG 74 - QD ARG 374 far 8 100 8 - 2.1-11.6 QE MET 83 - QD ARG 74 far 6 73 8 - 1.6-5.7 QE MET 83 - QD ARG 374 far 2 73 3 - 1.7-10.8 HG LEU 84 - QD ARG 74 far 0 81 0 - 4.0-11.9 HG LEU 84 - QD ARG 374 far 0 81 0 - 4.5-13.0 HG2 ARG 78 - QD ARG 374 far 0 60 0 - 4.9-17.5 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 4.9-10.1 HG LEU 87 - QD ARG 74 far 0 97 0 - 5.9-12.4 HB3 GLU 41 - QD ARG 374 far 0 100 0 - 6.3-19.6 HG LEU 86 - QD ARG 74 far 0 99 0 - 7.0-14.5 HG LEU 87 - QD ARG 374 far 0 97 0 - 7.8-14.3 HG LEU 86 - QD ARG 374 far 0 99 0 - 9.4-17.1 Violated in 1 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.32 A increased from 3.12 A): 1 out of 4 assignments used, quality = 0.90: * HB2 ARG 74 + QD ARG 74 OK 90 100 90 100 2.0-3.5 3.2=100 HB2 ARG 74 - QD ARG 374 far 8 100 8 - 1.8-12.1 HB3 GLU 81 - QD ARG 374 far 0 87 0 - 7.0-17.8 HB3 GLU 81 - QD ARG 74 far 0 87 0 - 7.1-15.3 Violated in 2 structures by 0.01 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.36 A increased from 4.10 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-4.2 3636=100, 1.8/3635=90, 3641/3.0=73, ~3644=50 HD3 ARG 108 - HA GLN 107 far 11 61 18 - 2.9-7.8 HD3 ARG 108 - HA GLN 407 far 0 61 0 - 4.8-20.1 HD3 ARG 108 - HA ARG 408 far 0 100 0 - 5.5-15.8 HD3 ARG 70 - HA ALA 361 far 0 57 0 - 9.3-17.4 Violated in 0 structures by 0.00 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 13 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-4.0 3635=100, 1.8/3636=85, 3644/3.0=80, ~3641=53 HD2 ARG 108 - HA GLN 107 far 9 61 15 - 2.9-7.5 HB2 PHE 50 - HA ALA 361 lone 6 67 48 19 2.8-11.9 4.4/3663=9, 2023/71=5, ~869=4, 2024/6.9=2 HD2 ARG 108 - HA ARG 408 far 3 100 3 - 4.1-14.6 HB2 PHE 50 - HA ALA 61 far 0 67 0 - 4.8-6.9 HD2 ARG 108 - HA GLN 407 far 0 61 0 - 4.9-18.8 QD ARG 103 - HA GLN 107 far 0 33 0 - 5.6-10.1 QD ARG 103 - HA ARG 408 far 0 65 0 - 7.2-20.5 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 7.9-11.8 QD ARG 103 - HA ARG 108 far 0 65 0 - 8.8-12.5 QD ARG 103 - HA GLN 407 far 0 33 0 - 9.0-20.3 HB2 PHE 47 - HA ALA 361 far 0 75 0 - 9.2-14.3 QD ARG 46 - HA ALA 61 far 0 60 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 108 - HA GLN 107 far 5 61 8 - 3.8-5.8 QB GLN 91 - HA ALA 61 far 3 46 8 - 3.6-14.1 HB3 ARG 108 - HA ARG 408 far 0 100 0 - 5.5-13.6 HB3 ARG 108 - HA GLN 407 far 0 61 0 - 5.6-17.5 QB GLN 91 - HA ALA 361 far 0 46 0 - 6.5-10.3 HG LEU 89 - HA ARG 408 far 0 78 0 - 7.6-15.9 HG LEU 89 - HA ARG 108 far 0 78 0 - 8.6-15.1 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 1 out of 15 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 108 - HA GLN 107 far 0 61 0 - 3.9-5.7 HG3 PRO 109 - HA ARG 108 far 0 92 0 - 4.2-5.0 HB2 LEU 62 - HA ALA 361 far 0 69 0 - 4.5-9.9 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.1-6.0 HB2 ARG 108 - HA ARG 408 far 0 100 0 - 5.5-14.1 HG3 PRO 109 - HA ARG 408 far 0 92 0 - 5.8-12.0 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 6.2-8.2 QB ARG 48 - HA ALA 361 far 0 57 0 - 6.3-15.7 HB2 ARG 108 - HA GLN 407 far 0 61 0 - 6.6-17.4 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 7.7-11.3 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 8.5-12.4 HG3 PRO 109 - HA GLN 407 far 0 51 0 - 8.6-13.9 HG3 ARG 103 - HA ARG 408 far 0 83 0 - 8.9-23.4 QB ARG 48 - HA ALA 61 far 0 57 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 1 out of 11 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.0 3.4=100 QG ARG 108 - HA GLN 107 far 8 61 13 - 3.1-5.9 QB ALA 63 - HA ALA 61 far 1 53 3 - 3.6-5.8 QB ALA 63 - HA ALA 361 lone 1 53 50 3 1.0-10.6 934/207=2 QB ALA 117 - HA ARG 408 lone 0 99 43 0 1.9-15.2 QB ALA 117 - HA GLN 407 far 0 59 0 - 3.7-17.4 QG ARG 108 - HA GLN 407 far 0 61 0 - 4.2-17.1 QG ARG 108 - HA ARG 408 far 0 100 0 - 5.3-13.4 QB ALA 117 - HA GLN 107 far 0 59 0 - 7.0-10.0 QB ALA 117 - HA ARG 108 far 0 99 0 - 7.4-10.2 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 7.6-18.0 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 5 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 108 - QG ARG 408 far 0 100 0 - 3.6-14.5 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 4.8-6.7 HG3 PRO 109 - QG ARG 408 far 0 92 0 - 5.1-13.0 HG3 ARG 103 - QG ARG 408 far 0 83 0 - 8.4-23.0 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 ARG 108 - QG ARG 408 far 0 100 0 - 4.7-13.2 HG LEU 89 - QG ARG 408 far 0 78 0 - 8.9-15.5 HG LEU 89 - QG ARG 108 far 0 78 0 - 9.3-15.6 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 12 assignments used, quality = 0.95: * HA ARG 66 + HD3 ARG 66 OK 92 100 93 100 3.0-5.4 5.3=91, 3.0/2439=55, 1290/1.8=55, ~941=53...(14) HA ARG 66 + HD3 ARG 366 OK 39 100 40 98 1.5-9.6 1292=31, 2417/2.5=28, 185/3.2=25, 1290/1.8=24...(20) HA LEU 62 - HD3 ARG 66 poor 19 85 23 - 3.7-9.0 HA LEU 62 - HD3 ARG 366 far 8 85 10 - 2.6-10.9 HA LYS 80 - HD2 ARG 378 far 3 66 5 - 4.4-20.1 HA LYS 80 - HD3 ARG 366 far 0 97 0 - 6.4-18.2 HD3 PRO 112 - HD3 ARG 366 far 0 99 0 - 7.0-13.8 HD3 PRO 112 - HD3 ARG 66 far 0 99 0 - 7.3-15.8 HA GLU 113 - HD3 ARG 366 far 0 100 0 - 7.6-14.6 HA GLU 113 - HD3 ARG 66 far 0 100 0 - 7.7-16.1 HA LYS 80 - HD3 ARG 66 far 0 97 0 - 8.2-17.6 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 8.4-10.2 Violated in 1 structures by 0.01 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 2 out of 12 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.7-5.2 5.3=96, 1292/1.8=60, ~941=55, 3.0/2441=52...(12) HA ARG 66 + HD2 ARG 366 OK 44 100 45 98 1.7-9.4 2417/2.5=29, 1292/1.8=27, 185/3.2=25, 184=24...(20) HA LEU 62 - HD2 ARG 366 poor 17 85 20 - 3.4-10.1 HA LEU 62 - HD2 ARG 66 far 15 85 18 - 3.7-7.9 HA LYS 80 - HD2 ARG 378 far 3 63 5 - 4.4-20.1 HA LYS 80 - HD2 ARG 366 far 0 97 0 - 5.7-18.9 HD3 PRO 112 - HD2 ARG 366 far 0 99 0 - 6.5-13.0 HA GLU 113 - HD2 ARG 366 far 0 100 0 - 6.7-13.8 HD3 PRO 112 - HD2 ARG 66 far 0 99 0 - 7.1-15.2 HA GLU 113 - HD2 ARG 66 far 0 100 0 - 8.2-14.7 HA LYS 80 - HD2 ARG 66 far 0 97 0 - 8.3-17.2 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 8.4-10.2 Violated in 1 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A): 2 out of 10 assignments used, quality = 0.92: * HD3 ARG 66 + HA ARG 66 OK 87 100 88 100 3.0-5.4 5.3=83, 2439/3.0=53, 1.8/1290=52, ~941=49...(13) HD3 ARG 66 + HA ARG 366 OK 39 100 40 97 1.5-9.6 1289=27, 2.5/2417=27, 3.2/185=24, 1.8/1290=23...(20) HB3 PHE 92 - HA GLU 413 far 1 50 3 - 4.4-13.8 HB3 PHE 92 - HA GLU 113 far 1 50 3 - 4.8-9.0 HB3 PHE 47 - HA ARG 366 far 0 100 0 - 5.9-12.6 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 6.6-10.3 HB3 PHE 92 - HA ARG 366 far 0 95 0 - 6.7-11.8 HD3 ARG 66 - HA GLU 413 far 0 58 0 - 7.6-14.6 HD3 ARG 66 - HA GLU 113 far 0 58 0 - 7.7-16.1 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 7.8-13.8 Violated in 1 structures by 0.02 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 6 assignments used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 3.2-4.2 4.0=100 HB2 MET 83 - HA GLU 341 far 0 68 0 - 6.8-18.7 HB2 MET 83 - HA GLU 41 far 0 68 0 - 7.5-17.8 HB VAL 77 - HA GLU 341 far 0 100 0 - 8.0-17.8 HG3 GLU 41 - HA GLU 341 far 0 100 0 - 8.0-18.6 HB VAL 77 - HA GLU 41 far 0 100 0 - 9.7-18.2 Violated in 0 structures by 0.00 A. Peak 1311 from c13no.peaks (2.26, 2.26, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 54 + QG GLU 54 OK 100 100 - 100 HG3 GLU 114 + HG3 GLU 114 OK 98 98 - 100 Peak 1316 from c13no.peaks (2.45, 3.96, 60.16 ppm; 3.59 A): 1 out of 8 assignments used, quality = 0.97: * HG3 GLN 59 + HA GLN 59 OK 97 100 98 100 2.2-3.6 2203=100, 2219/2.9=45, 3.5/867=35, ~2223=26...(10) HG3 GLN 59 - HA GLN 359 poor 6 100 20 28 3.1-7.3 ~835=5, 2219/3.0=5, ~2223=4, 2205/2197=4...(8) HG2 GLU 113 - HA GLN 59 far 0 90 0 - 4.1-11.8 HG2 GLU 113 - HA GLN 359 far 0 90 0 - 4.5-9.8 QB GLU 90 - HA ARG 346 far 0 39 0 - 7.0-16.4 QB GLU 90 - HA GLN 59 far 0 78 0 - 7.8-15.1 QB GLU 90 - HA GLN 359 far 0 78 0 - 9.1-13.3 QB GLU 90 - HA ARG 46 far 0 39 0 - 9.2-17.2 Violated in 3 structures by 0.04 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; 3.20 A increased from 3.01 A): 1 out of 18 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-3.0 3.0=100 QB ARG 70 - HA GLU 367 far 1 57 3 - 1.1-9.9 QB ARG 70 - HA GLU 67 far 0 57 0 - 3.5-7.0 HB3 GLU 60 - HA GLU 360 far 0 100 0 - 4.0-10.8 QG PRO 75 - HA GLU 367 far 0 74 0 - 4.8-14.5 HB2 GLU 81 - HA GLU 367 far 0 87 0 - 5.0-19.2 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 6.9-20.0 QG PRO 75 - HA GLU 67 far 0 74 0 - 7.0-14.1 HB3 PRO 97 - HA GLU 60 far 0 57 0 - 7.2-23.1 QB GLU 76 - HA GLU 367 far 0 81 0 - 8.1-17.4 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 8.1-13.5 HG LEU 93 - HA GLU 60 far 0 99 0 - 8.5-18.7 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 9.3-15.4 HB3 GLU 60 - HA GLU 367 far 0 91 0 - 9.3-18.2 QB GLU 54 - HA GLU 360 far 0 95 0 - 9.7-19.6 QB GLN 82 - HA GLU 367 far 0 89 0 - 9.7-19.0 QB GLU 76 - HA GLU 67 far 0 81 0 - 9.9-17.2 QB GLU 54 - HA GLU 60 far 0 95 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.73 A increased from 3.32 A): 2 out of 11 assignments used, quality = 0.96: * HG3 GLU 60 + HA GLU 60 OK 95 100 95 100 2.2-3.7 3.7=100 HG2 GLU 67 + HA GLU 67 OK 30 70 43 99 3.3-4.2 4.1=76, 1.8/1364=63, 950/3.0=44, ~2468=31...(9) HG2 GLU 67 - HA GLU 367 far 5 70 8 - 2.0-12.2 HB2 LEU 87 - HA GLU 367 far 1 54 3 - 3.7-13.1 HB2 LEU 87 - HA GLU 67 far 0 54 0 - 6.1-12.5 HG3 GLU 60 - HA GLU 360 far 0 100 0 - 6.3-11.0 HG3 GLU 60 - HA GLU 367 far 0 91 0 - 8.6-17.6 QG GLU 99 - HA GLU 60 far 0 90 0 - 8.7-21.0 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 9.0-14.8 HG2 GLN 101 - HA GLU 60 far 0 83 0 - 9.0-21.1 HG2 GLU 67 - HA GLU 360 far 0 83 0 - 9.5-17.5 Violated in 0 structures by 0.00 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 4.02 A increased from 3.39 A): 1 out of 9 assignments used, quality = 0.98: * HA GLN 64 + HG3 GLN 64 OK 98 100 98 100 2.5-4.1 3.7=100 HA ALA 63 - HG3 GLN 364 poor 17 85 20 - 2.9-13.2 HA PHE 50 - HG3 GLN 364 far 4 81 5 - 3.7-15.6 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 4.8-8.5 HA ALA 63 - HG3 GLN 64 far 0 85 0 - 5.3-6.7 HA GLN 64 - HG3 GLN 364 far 0 100 0 - 6.1-11.2 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 7.2-9.5 HA TYR 52 - HG3 GLN 364 far 0 85 0 - 8.2-16.5 HD2 PRO 58 - HG3 GLN 64 far 0 60 0 - 8.8-12.5 Violated in 1 structures by 0.00 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 1 out of 9 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.6-3.6 159=100, 1340/3.0=70, 3.0/907=59, ~2334=39...(14) HA ALA 63 - HG2 GLN 364 far 6 85 8 - 2.7-12.3 HA ALA 63 - HG2 GLN 64 far 0 85 0 - 4.3-5.3 HA PHE 50 - HG2 GLN 364 far 0 81 0 - 4.6-17.2 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 6.2-9.6 HA GLN 64 - HG2 GLN 364 far 0 100 0 - 6.9-10.9 HA TYR 52 - HG2 GLN 364 far 0 85 0 - 7.1-18.1 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 8.0-10.4 HD2 PRO 58 - HG2 GLN 64 far 0 60 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 3.98 A increased from 3.35 A): 1 out of 10 assignments used, quality = 0.95: * HG3 GLN 64 + HA GLN 64 OK 95 100 95 100 2.5-4.1 3.7=100 QB GLU 90 - HA GLN 64 far 0 97 0 - 6.0-15.7 HG3 GLN 64 - HA GLN 364 far 0 100 0 - 6.1-11.2 HG3 GLN 64 - HA TYR 52 far 0 71 0 - 7.2-9.5 HG2 GLN 59 - HA TYR 352 far 0 51 0 - 7.2-16.7 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.5-12.3 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 7.9-12.0 HG3 GLN 64 - HA TYR 352 far 0 71 0 - 8.2-16.5 HB3 CYS 69 - HA GLN 364 far 0 68 0 - 8.3-14.1 QB GLU 90 - HA GLN 364 far 0 97 0 - 8.4-14.6 Violated in 3 structures by 0.01 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 1 out of 23 assignments used, quality = 0.99: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.2-2.5 3.0=86, 3.0/159=35, 2347/3.0=31, 2348/3.6=29...(13) HB2 GLU 60 - HA TYR 352 far 9 59 15 - 2.3-16.1 QB GLU 67 - HA GLN 64 far 8 85 10 - 2.3-6.5 QG GLU 53 - HA TYR 52 far 0 63 0 - 3.1-4.0 QB GLU 67 - HA GLN 364 far 0 85 0 - 3.8-10.7 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 4.2-9.1 HB3 GLN 64 - HA GLN 364 far 0 100 0 - 4.8-12.3 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 5.6-11.2 HB2 LEU 68 - HA GLN 364 far 0 78 0 - 6.1-17.2 QG GLU 90 - HA GLN 64 far 0 100 0 - 6.7-17.6 QG GLU 90 - HA GLN 364 far 0 100 0 - 7.5-16.6 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 8.1-11.0 QB GLU 85 - HA GLN 364 far 0 87 0 - 8.2-16.8 QG GLU 53 - HA GLN 364 far 0 96 0 - 8.5-19.5 HB3 GLN 64 - HA TYR 352 far 0 71 0 - 8.5-18.1 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.7-13.4 QG GLU 53 - HA TYR 352 far 0 63 0 - 8.8-13.1 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 8.8-11.8 QB GLN 71 - HA GLN 364 far 0 100 0 - 8.9-17.0 QG GLU 53 - HA GLN 64 far 0 96 0 - 8.9-13.4 QB GLU 85 - HA GLN 64 far 0 87 0 - 9.2-18.0 QB GLU 67 - HA TYR 352 far 0 53 0 - 9.7-17.7 QG GLU 90 - HA TYR 52 far 0 71 0 - 9.8-19.9 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 7 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 64 - HG2 GLN 364 far 0 100 0 - 5.6-12.7 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 6.2-10.2 HG3 GLU 67 - HG2 GLN 364 far 0 60 0 - 6.6-15.8 HG2 PRO 58 - HG2 GLN 64 far 0 78 0 - 8.8-13.1 HB2 LEU 89 - HG2 GLN 64 far 0 89 0 - 9.5-18.2 QG GLU 125 - HG2 GLN 364 far 0 81 0 - 9.5-28.1 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 13 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.5-3.0 3.0=100 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 4.9-8.9 QB GLU 67 - HG2 GLN 364 far 0 85 0 - 5.0-12.5 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 5.1-8.3 QG GLU 90 - HG2 GLN 64 far 0 100 0 - 6.2-18.3 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 6.3-11.5 HB3 GLN 64 - HG2 GLN 364 far 0 100 0 - 6.7-12.6 HB2 LEU 68 - HG2 GLN 364 far 0 78 0 - 7.5-18.9 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 7.6-13.1 QG GLU 90 - HG2 GLN 364 far 0 100 0 - 8.0-16.8 HB2 GLU 60 - HG2 GLN 364 far 0 92 0 - 8.1-12.2 QG GLU 53 - HG2 GLN 364 far 0 96 0 - 8.2-18.6 QB GLU 85 - HG2 GLN 364 far 0 87 0 - 9.0-17.8 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 = 0.85: * HG3 GLN 71 + HA GLN 71 OK 69 100 75 92 2.3-3.7 1.8/221=57, 3.9=50, 272/2.9=28, ~271=22...(6) QG GLN 82 + HA GLN 82 OK 52 59 100 89 2.0-2.8 3.3=83, 1056/3.0=32, ~1354=5 HG3 GLN 71 - HA GLN 371 far 3 100 3 - 2.9-14.8 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 7.7-20.0 QB GLU 90 - HA GLN 382 far 0 40 0 - 7.8-16.6 QB GLU 90 - HA GLN 82 far 0 40 0 - 7.8-16.0 QG GLN 82 - HA GLN 382 far 0 59 0 - 8.2-16.0 QB GLU 90 - HA GLN 71 far 0 78 0 - 9.9-17.3 QG GLN 82 - HA GLN 371 far 0 100 0 - 10.0-19.9 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): 2 out of 11 assignments used, quality = 0.91: * HA GLN 71 + HG3 GLN 71 OK 76 100 80 95 2.3-3.7 221/1.8=61, 1348=57, 2.9/272=30, ~271=24...(6) HA GLN 82 + QG GLN 82 OK 64 67 100 96 2.0-2.8 3.3=92, 3.0/1056=35, ~305=8, ~1348=5 HB3 SER 79 - QG GLN 82 far 15 86 18 - 2.6-5.2 HA GLN 71 - HG3 GLN 371 far 3 100 3 - 2.9-14.8 HD2 PRO 75 - HG3 GLN 371 far 2 81 3 - 3.0-14.8 HD2 PRO 75 - QG GLN 382 far 0 80 0 - 5.7-16.6 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 6.1-12.1 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 7.3-13.6 HA GLN 82 - QG GLN 382 far 0 67 0 - 8.2-16.0 HA GLN 71 - QG GLN 382 far 0 100 0 - 10.0-19.9 HB3 SER 111 - QG GLN 382 far 0 91 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.80 A increased from 3.58 A): 1 out of 6 assignments used, quality = 0.98: * HA GLN 71 + HG2 GLN 71 OK 98 100 98 100 2.1-3.8 221=100, 2.9/271=54, 1348/1.8=51, ~272=31...(7) HD2 PRO 75 - HG2 GLN 371 far 6 81 8 - 2.1-13.7 HA GLN 71 - HG2 GLN 371 far 3 100 3 - 3.2-14.0 HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 5.7-12.0 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 9.1-16.2 HB3 SER 79 - HG2 GLN 371 far 0 87 0 - 9.7-21.0 Violated in 2 structures by 0.03 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 4 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 67 - HG2 GLU 367 far 3 100 3 - 2.0-9.6 HB2 GLN 64 - HG2 GLU 367 far 0 60 0 - 3.4-12.4 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 3.5-6.7 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 9 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLU 67 - HG2 GLU 367 far 5 100 5 - 2.1-10.5 HB3 GLN 64 - HG2 GLU 67 far 0 85 0 - 3.4-7.5 HB3 GLN 64 - HG2 GLU 367 far 0 85 0 - 3.8-13.5 QG GLU 90 - HG2 GLU 67 far 0 87 0 - 4.7-16.1 QG GLU 90 - HG2 GLU 367 far 0 87 0 - 5.5-14.7 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.5-9.7 QB GLN 71 - HG2 GLU 367 far 0 85 0 - 7.1-13.2 QB GLU 85 - HG2 GLU 367 far 0 100 0 - 9.5-16.6 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 4.24 A increased from 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.3-4.2 4.1=100 HA GLU 67 - HG2 GLU 367 far 8 100 8 - 2.0-12.2 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 9.0-14.8 HA GLU 60 - HG2 GLU 367 far 0 97 0 - 9.5-17.5 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 3.1-4.1 191=100, 3.0/2468=56, ~950=41, ~2472=39...(10) HA GLU 67 - HG3 GLU 367 far 15 100 15 - 2.0-12.1 HA GLU 60 - HG3 GLU 67 far 0 97 0 - 9.5-15.8 Violated in 1 structures by 0.00 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 16 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.3-2.8 3.0=96, 3.0/2250=41, 3.7/138=35, 2226/3.0=24...(14) HA GLU 67 - HB3 GLN 364 far 2 68 3 - 2.5-12.7 HA GLU 67 - QB GLU 367 far 0 100 0 - 3.2-9.2 HA2 GLY 57 - HB2 GLU 60 far 0 97 0 - 4.1-6.6 HA GLU 60 - HB2 GLU 360 far 0 93 0 - 4.3-9.8 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 4.8-9.3 HA2 GLY 57 - HB2 GLU 360 far 0 97 0 - 4.9-12.9 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 5.1-9.4 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 5.7-11.3 HA GLU 53 - HB2 GLU 360 far 0 76 0 - 6.5-18.9 HA GLU 60 - HB3 GLN 364 far 0 62 0 - 7.1-13.5 HA GLU 60 - QB GLU 67 far 0 97 0 - 8.0-13.3 HA GLU 60 - QB GLU 367 far 0 97 0 - 8.7-14.7 HA LEU 86 - QB GLU 367 far 0 78 0 - 8.9-15.5 HA ALA 117 - HB2 GLU 360 far 0 56 0 - 9.1-14.8 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; 4.29 A increased from 3.43 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 3.1-4.2 3.8=100 HB2 MET 83 - HA GLU 381 far 15 100 15 - 1.9-13.1 HB2 MET 83 - HA GLU 81 far 3 100 3 - 4.4-7.6 HB VAL 77 - HA GLU 381 far 2 60 3 - 3.3-18.5 HG3 GLU 113 - HA GLU 81 far 0 100 0 - 8.5-18.5 HB VAL 77 - HA GLU 81 far 0 60 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 82 + QG GLN 82 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.65 A increased from 4.13 A): 1 out of 6 assignments used, quality = 0.33: HB2 PHE 92 + HA LEU 89 OK 33 56 85 70 2.5-6.1 4.0/2935=34, 2.4/3192=24, 473/3.0=21, 1158/6.9=16...(6) HB2 PHE 92 - HA LEU 389 poor 18 56 45 72 1.2-7.3 ~468=38, 3185/3.9=18, 473/2.9=15, 2.4/3192=14...(7) HA CYS 69 - HA GLN 371 far 7 56 13 - 3.7-13.0 HA CYS 69 - HA GLN 71 far 0 56 0 - 5.6-7.1 HA CYS 69 - HA LEU 389 far 0 78 0 - 8.2-15.5 HA CYS 69 - HA LEU 89 far 0 78 0 - 9.0-14.6 Violated in 5 structures by 0.18 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; 3.88 A increased from 3.65 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 3.1-3.7 325=100, 3.0/3037=58, ~1085=40, ~3040=25...(7) HA GLU 85 - HG3 GLU 385 far 0 100 0 - 4.6-13.1 HA ALA 63 - HG3 GLU 385 far 0 63 0 - 7.3-17.7 HA ALA 63 - HG3 GLU 85 far 0 63 0 - 8.7-18.1 HA2 GLY 39 - HG3 GLU 385 far 0 97 0 - 9.5-27.1 HA GLU 114 - HG3 GLU 85 far 0 93 0 - 9.9-18.1 Violated in 0 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 4.22 A increased from 3.55 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 2.8-4.2 4.0=100 HA GLU 85 - HG2 GLU 385 far 3 100 3 - 3.7-12.9 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 5.3-8.7 HA ALA 63 - HG2 GLU 381 far 0 34 0 - 6.3-22.4 HA ALA 63 - HG2 GLU 385 far 0 63 0 - 8.1-19.0 HA ALA 63 - HG2 GLU 85 far 0 63 0 - 9.5-18.5 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 9.8-21.8 Violated in 5 structures by 0.00 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 44 + HG2 GLN 391 far 2 65 3 - 5.3-12.7 HD2 ARG 44 + HG2 GLN 91 far 0 65 0 - 5.6-13.5 HD2 ARG 70 + HG2 GLN 391 far 0 87 0 - 7.3-15.7 Violated in 19 structures by 3.35 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 4 out of 9 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.9-3.8 3.9=100 HA PHE 92 + HG2 GLN 91 OK 51 76 83 82 2.7-5.9 6.6=42, 3230/8284=21, 380/2.5=19, 108/7.8=17...(12) HA GLN 91 + HG2 GLN 391 OK 47 100 48 98 1.3-8.2 3219/8284=58, 2.5/382=32, 1859/3.5=28, 379=27...(15) HA PHE 92 + HG2 GLN 391 OK 25 76 40 84 3.8-8.0 3230/8284=34, 5.6/382=17, 3229/8296=15, 1151/4.8=15...(14) HA GLN 59 - HG2 GLN 91 far 0 93 0 - 6.1-13.9 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 6.9-11.9 HA ARG 46 - HG2 GLN 391 far 0 97 0 - 7.7-13.2 HA GLN 59 - HG2 GLN 391 far 0 93 0 - 8.5-11.3 HA PRO 112 - HG2 GLN 391 far 0 97 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB2 HIS 51 + HG3 GLN 91 far 0 100 0 - 9.3-16.9 HB2 HIS 51 + HG3 GLN 391 far 0 100 0 - 9.5-14.5 Violated in 20 structures by 5.93 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 3 out of 10 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.3-4.2 3.9=100 HA GLN 91 + HG3 GLN 391 OK 46 100 48 97 2.2-7.9 2.5/3211=36, 1859/3.5=28, 379/1.8=26, 3.9/3209=26...(15) HA PHE 92 + HG3 GLN 391 OK 20 76 35 75 4.2-9.0 5.6/3211=20, 1151/4.8=15, 3230/3215=14, 6.6/3209=13...(12) HA PHE 92 - HG3 GLN 91 poor 18 76 28 86 3.5-6.3 6.6=41, 6.3/1155=24, 380/2.5=19, 1405/1.8=18...(11) HA ARG 46 - HG3 GLN 391 far 0 97 0 - 6.8-13.7 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 7.2-12.6 HA GLN 59 - HG3 GLN 91 far 0 93 0 - 7.8-14.7 HA PRO 112 - HG3 GLN 391 far 0 97 0 - 8.7-12.8 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 9.1-15.5 HA GLN 59 - HG3 GLN 391 far 0 93 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB3 HIS 51 + HA GLN 91 far 0 90 0 - 7.7-19.7 HB3 CYS 49 + HA GLN 91 far 0 99 0 - 9.6-18.7 Violated in 20 structures by 7.65 A. Peak 1409 from c13no.peaks (2.34, 2.34, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 99 + QG GLU 99 OK 100 100 - 100 HG3 GLU 60 + HG3 GLU 60 OK 77 77 - 100 Peak 1411 from c13no.peaks (4.15, 2.34, 36.69 ppm; 3.55 A increased from 3.34 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 99 + QG GLU 99 OK 100 100 100 100 3.3-3.3 3.4=100 HA PRO 98 - QG GLU 99 far 0 97 0 - 4.6-5.0 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 5.9-9.7 HA PHE 50 - HG3 GLU 360 far 0 85 0 - 6.2-17.9 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.5-8.4 HA PRO 98 - QG GLU 399 far 0 97 0 - 7.7-18.7 HA ALA 102 - QG GLU 399 far 0 85 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 120 - HA GLN 401 lone 0 78 30 1 3.7-19.3 HB2 ASP 120 - HA GLN 101 far 0 78 0 - 8.0-11.5 QD ARG 48 - HA GLN 401 far 0 92 0 - 9.8-20.4 Violated in 13 structures by 1.88 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 25 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.1-3.3 3.3=100 QA GLY 121 - QG GLN 405 lone 0 100 23 0 1.7-19.0 QA GLY 106 - QG GLN 105 far 0 78 0 - 3.9-5.5 QA GLY 127 - QG GLN 405 far 0 99 0 - 4.0-26.0 HA PHE 92 - QG GLN 105 far 0 85 0 - 4.5-13.5 QA GLY 121 - HG2 GLN 401 far 0 68 0 - 5.1-20.9 HA PRO 112 - QG GLN 105 far 0 99 0 - 6.0-13.5 HA GLN 91 - QG GLN 105 far 0 100 0 - 6.0-15.2 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 6.3-10.1 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 6.6-13.4 QA GLY 106 - QG GLN 405 far 0 78 0 - 6.9-15.0 HA GLN 91 - QG GLN 405 far 0 100 0 - 6.9-16.2 HA GLN 91 - HG2 GLN 401 far 0 67 0 - 7.0-18.1 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 7.1-11.6 HA GLN 59 - HG2 GLN 101 far 0 53 0 - 7.4-17.0 HA GLN 105 - QG GLN 405 far 0 100 0 - 7.5-12.4 HB3 SER 111 - QG GLN 405 far 0 83 0 - 7.9-14.6 HA GLN 59 - QG GLN 105 far 0 87 0 - 8.0-16.0 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 8.1-11.5 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 8.2-15.7 HB3 SER 111 - QG GLN 105 far 0 83 0 - 8.4-13.9 QA GLY 127 - QG GLN 105 far 0 99 0 - 8.9-20.8 QA GLY 121 - QG GLN 105 far 0 100 0 - 9.1-11.5 HA PRO 112 - QG GLN 405 far 0 99 0 - 9.1-13.2 HA PHE 92 - QG GLN 405 far 0 85 0 - 10.0-14.1 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 7 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-3.4 3.4=100 HA ARG 108 - QG GLN 407 far 2 96 3 - 3.4-16.3 HA ARG 108 - QG GLN 107 far 0 96 0 - 4.8-6.1 HA LEU 122 - QG GLN 107 far 0 89 0 - 5.4-10.2 HA GLN 107 - QG GLN 407 far 0 100 0 - 5.7-16.4 HB2 SER 111 - QG GLN 407 far 0 87 0 - 8.3-16.0 HA ARG 123 - QG GLN 107 far 0 100 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 1427 from c13no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from c13no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1429 from c13no.peaks (3.80, 2.46, 37.66 ppm; 3.69 A): 1 out of 16 assignments used, quality = 0.90: * HA GLU 113 + HG2 GLU 113 OK 90 100 90 100 2.1-3.9 492=85, 1431/1.8=57, ~3851=39, 2.9/3818=36...(15) HA GLU 113 - HG2 GLU 413 poor 15 100 23 68 2.6-8.3 491/1.8=15, 492=14, 3842/3838=11, 2.9/3818=10...(13) HD3 PRO 112 - HG2 GLU 413 far 0 99 0 - 4.1-9.3 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 4.5-8.2 HA2 GLY 110 - HG2 GLU 413 far 0 81 0 - 4.8-12.0 HA LEU 62 - HG2 GLU 113 far 0 89 0 - 5.0-12.7 HA LEU 62 - HG2 GLU 413 far 0 89 0 - 5.9-10.0 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 6.6-12.3 HA3 GLY 94 - HG2 GLU 113 far 0 97 0 - 7.5-16.9 HA VAL 104 - HG2 GLU 413 far 0 100 0 - 8.8-18.0 HD3 PRO 58 - HG2 GLU 413 far 0 89 0 - 9.1-15.1 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 9.2-15.8 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 9.3-15.8 HA VAL 104 - HG2 GLU 113 far 0 100 0 - 9.7-14.0 HD2 PRO 126 - HG2 GLU 113 far 0 73 0 - 9.7-24.9 HA3 GLY 94 - HG2 GLU 413 far 0 97 0 - 9.9-17.4 Violated in 4 structures by 0.02 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.79 A increased from 3.37 A): 2 out of 12 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-3.8 3.9=91, 3.0/3851=72, 492/1.8=66, 2.9/1267=35...(13) HA GLU 113 + HG3 GLU 413 OK 25 100 35 72 1.4-8.1 3842/3839=24, 491=20, 2.9/3820=14, 3.6/3819=11...(12) HD3 PRO 112 - HG3 GLU 113 far 12 99 13 - 3.1-8.4 HD3 PRO 112 - HG3 GLU 413 far 5 99 5 - 2.9-8.7 HA2 GLY 110 - HG3 GLU 413 far 0 81 0 - 4.8-11.0 HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 5.0-11.4 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 5.6-12.1 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 6.1-10.2 HA3 GLY 94 - HG3 GLU 113 far 0 97 0 - 7.5-17.1 HA VAL 104 - HG3 GLU 413 far 0 100 0 - 8.0-16.9 HD3 PRO 58 - HG3 GLU 413 far 0 89 0 - 8.3-16.2 HD3 PRO 58 - HG3 GLU 113 far 0 89 0 - 9.6-16.3 Violated in 0 structures by 0.00 A. Peak 1435 from c13no.peaks (1.92, 1.92, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 113 + HB3 GLU 113 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 32 32 - 100 Peak 1437 from c13no.peaks (3.80, 1.92, 29.02 ppm; 3.25 A): 1 out of 26 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLU 113 - HB3 GLU 413 far 13 100 13 - 2.8-8.2 HA LYS 80 - HB2 ARG 74 far 4 72 5 - 1.9-10.7 HA2 GLY 110 - HB3 GLU 413 far 0 81 0 - 3.5-13.7 HD3 PRO 112 - HB3 GLU 413 far 0 99 0 - 4.5-10.0 HA LYS 80 - HB2 ARG 374 far 0 72 0 - 4.8-13.4 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 4.8-12.1 HA ARG 66 - HB3 GLU 381 far 0 47 0 - 5.2-15.2 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 5.2-7.5 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 6.1-10.3 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 6.1-6.6 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 6.6-15.2 HA ARG 66 - HB2 ARG 74 far 0 75 0 - 6.7-14.1 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 7.0-15.5 HA LEU 62 - HB3 GLU 381 far 0 37 0 - 7.6-18.8 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 7.6-11.8 HA VAL 104 - HB3 GLU 413 far 0 100 0 - 7.9-17.7 HD3 PRO 112 - HB3 GLU 381 far 0 45 0 - 8.4-15.3 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 8.4-19.6 HA ARG 66 - HB2 ARG 374 far 0 75 0 - 8.7-14.4 HA2 GLY 110 - HB3 GLU 81 far 0 32 0 - 8.8-20.1 HA3 GLY 94 - HB3 GLU 113 far 0 97 0 - 9.3-16.9 HD3 PRO 58 - HB3 GLU 113 far 0 89 0 - 9.5-15.4 HD3 PRO 58 - HB3 GLU 413 far 0 89 0 - 9.5-15.6 HA VAL 104 - HB3 GLU 113 far 0 100 0 - 9.6-13.8 HA3 GLY 94 - HB3 GLU 413 far 0 97 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 4.31 A increased from 3.44 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 2.3-4.1 4.0=100 HA GLU 114 + HG2 GLU 414 OK 40 100 48 84 1.4-9.9 555/1259=42, 504=24, 509/2.5=18, 3.0/3869=16...(11) HA GLU 85 - HG2 GLU 114 far 0 93 0 - 9.8-16.1 HD2 PRO 58 - HG2 GLU 114 far 0 100 0 - 9.9-17.7 Violated in 0 structures by 0.00 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.92 A increased from 3.48 A): 1 out of 8 assignments used, quality = 0.99: * HA GLU 114 + HG3 GLU 114 OK 99 100 100 99 2.1-3.7 4.0=90, 3.6/3865=45, ~1276=42, 3.0/3864=40...(11) HA GLU 114 - HG3 GLU 414 poor 18 100 28 64 2.0-9.2 1444/1.8=18, 509/2.5=16, 502=16, 3.0/3864=12...(10) HD2 PRO 58 - QG GLU 54 far 0 99 0 - 6.4-8.9 HA TYR 52 - QG GLU 54 far 0 92 0 - 6.4-7.5 HA LEU 96 - QG GLU 354 far 0 79 0 - 7.1-9.7 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 8.7-16.6 HD2 PRO 58 - HG3 GLU 114 far 0 100 0 - 8.9-16.8 HA LEU 96 - QG GLU 54 far 0 79 0 - 9.5-17.6 Violated in 1 structures by 0.00 A. Peak 1449 from c13no.peaks (2.06, 2.06, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 125 + HB2 GLU 125 OK 100 100 - 100 HB2 GLN 101 + HB2 GLN 101 OK 84 84 - 100 Peak 1450 from c13no.peaks (4.59, 4.59, 55.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 125 + HA GLU 125 OK 100 100 - 100 Peak 1451 from c13no.peaks (2.30, 4.59, 55.13 ppm; 4.31 A): 1 out of 5 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.3 3.4=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.4-5.6 QB GLN 107 - HA GLU 425 far 0 100 0 - 7.2-27.0 QB GLN 107 - HA GLU 125 far 0 100 0 - 8.9-17.4 HG2 PRO 97 - HA GLU 125 far 0 83 0 - 9.0-17.1 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 7 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 122 - HA GLU 125 far 0 100 0 - 6.4-11.9 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 7.8-15.3 HB3 GLN 101 - HA GLU 425 far 0 92 0 - 8.3-28.8 HG LEU 118 - HA GLU 425 far 0 100 0 - 8.9-26.1 HB3 ARG 103 - HA GLU 425 far 0 85 0 - 9.4-29.9 HG LEU 118 - HA GLU 125 far 0 100 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.3-3.0 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 QB GLU 99 - HA GLU 125 far 5 95 5 - 4.3-15.5 QB GLU 99 - HA GLU 425 far 0 95 0 - 7.5-28.0 HB2 GLN 101 - HA GLU 425 far 0 100 0 - 8.9-30.3 HB3 PRO 97 - HA GLU 125 far 0 73 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 120 - HB2 GLN 401 far 0 51 0 - 4.3-22.0 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 5.4-10.8 HA PRO 58 - HB2 GLN 401 far 0 62 0 - 6.4-10.8 HA ASP 120 - HB2 GLN 101 far 0 51 0 - 7.2-12.2 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 7.5-17.3 HA GLU 125 - HB2 GLN 401 far 0 84 0 - 8.9-30.3 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 108 + HA GLU 425 far 0 99 0 - 8.6-35.3 Violated in 20 structures by 19.70 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 2 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.3 3.4=100 HA ASP 120 - QG GLU 125 far 0 68 0 - 5.4-10.5 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 9 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HA THR 56 - HB3 GLU 53 far 0 83 0 - 3.8-6.5 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 5.0-7.3 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 5.3-11.0 HA3 GLY 39 - HG2 ARG 378 far 0 54 0 - 5.7-26.7 HA GLU 60 - HB3 GLU 353 far 0 97 0 - 7.1-18.5 HA3 GLY 39 - HG2 ARG 78 far 0 54 0 - 8.1-23.2 HA THR 56 - HB3 GLU 353 far 0 83 0 - 8.3-18.2 HA GLU 53 - HB3 GLU 353 far 0 100 0 - 9.6-17.9 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 67 - QB ARG 370 far 3 64 5 - 1.1-9.9 HA GLU 67 - QB ARG 70 far 0 64 0 - 3.5-7.0 HA THR 56 - HB2 GLU 53 far 0 83 0 - 4.0-6.3 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 4.8-8.2 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 5.3-12.6 HA GLU 60 - HB2 GLU 353 far 0 97 0 - 7.3-20.2 HA THR 56 - HB2 GLU 353 far 0 83 0 - 8.6-19.9 HA3 GLY 39 - QB ARG 370 far 0 62 0 - 8.9-19.8 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 100 - HA ALA 417 far 0 70 0 - 5.2-18.0 HB2 ARG 108 - HA ALA 417 far 0 62 0 - 5.8-21.7 HB ILE 100 - HA ALA 117 far 0 70 0 - 6.8-9.7 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 8.1-13.0 HB3 GLU 53 - HA GLU 353 far 0 100 0 - 9.6-17.9 HB ILE 100 - HA GLU 353 far 0 73 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 2 assignments used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 98 2.0-2.2 1521=95, 1497/3.0=24, 2.0/1522=22, 1530/3.0=21...(8) QD PRO 38 - HA ASP 337 far 0 100 0 - 9.7-26.4 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 1.9-3.8 1530=83, 1521/3.0=82, 1497/1.8=74, ~1498=44...(7) QD PRO 38 - HB3 ASP 337 far 0 98 0 - 10.0-25.6 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 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1479 from c13no.peaks (2.79, 2.64, 41.87 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 78 - HB3 ASP 337 far 0 93 0 - 6.5-29.3 HD3 ARG 78 - HB3 ASP 37 far 0 93 0 - 6.5-27.6 HB3 TRP 72 - HB3 ASP 37 far 0 76 0 - 8.2-14.0 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 5.40 A increased from 4.80 A): 1 out of 4 assignments used, quality = 0.64: QG PRO 38 + HB3 ASP 37 OK 64 65 98 100 3.8-5.5 2.0/1476=99, 1498/1.8=97, ~1497=83, ~1475=81...(9) HB3 PRO 38 - HB3 ASP 37 far 0 99 0 - 5.8-7.1 HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 8.5-12.2 QG PRO 38 - HB3 ASP 337 far 0 65 0 - 9.6-25.5 Violated in 3 structures by 0.02 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 + HB3 ASP 37 far 0 95 0 - 7.1-10.3 HG2 GLU 41 + HB3 ASP 337 far 0 95 0 - 9.9-28.5 Violated in 20 structures by 5.16 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 1 out of 7 assignments used, quality = 0.38: HA ALA 117 + HB3 ASP 120 OK 38 97 40 98 2.1-5.5 3900/1.8=71, 3905/1494=56, 3899=53, 2.1/1487=50...(6) HA2 GLY 57 - HB3 ASP 420 far 0 76 0 - 4.7-11.6 HA THR 56 - HB3 ASP 420 far 0 78 0 - 6.3-16.1 HA GLU 60 - HB3 ASP 420 far 0 99 0 - 6.7-16.1 HA GLU 53 - HB3 ASP 420 far 0 100 0 - 8.9-16.5 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 9.2-20.1 HA ALA 117 - HB3 ASP 420 far 0 97 0 - 10.0-15.5 Violated in 15 structures by 0.93 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 0 out of 9 assignments used, quality = 0.00: HB VAL 119 + HB3 ASP 120 far 6 81 8 - 3.9-7.2 HG2 PRO 58 + HB3 ASP 420 far 0 96 0 - 4.1-8.6 HG3 GLU 113 + HB3 ASP 420 far 0 71 0 - 6.3-17.8 HG3 GLU 113 + HB3 ASP 120 far 0 71 0 - 6.5-14.6 HG3 GLU 114 + HB3 ASP 420 far 0 81 0 - 6.7-16.2 QG GLU 54 + HB3 ASP 420 far 0 92 0 - 7.1-13.6 HB VAL 119 + HB3 ASP 420 far 0 81 0 - 7.3-17.0 HG3 GLU 114 + HB3 ASP 120 far 0 81 0 - 9.2-13.3 HG2 PRO 58 + HB3 ASP 120 far 0 96 0 - 9.9-13.1 Violated in 19 structures by 1.26 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.22: QB ALA 117 + HB3 ASP 120 OK 22 100 23 100 3.8-6.4 2.1/1485=88, 1490/1.8=75, ~3900=62, ~1492=60...(7) HB2 LEU 96 - HB3 ASP 420 far 0 68 0 - 5.3-19.2 HB2 LEU 96 - HB3 ASP 120 far 0 68 0 - 5.7-12.9 QB ALA 117 - HB3 ASP 420 far 0 100 0 - 7.6-12.8 QG ARG 108 - HB3 ASP 420 far 0 97 0 - 7.9-22.1 Violated in 18 structures by 1.25 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.93: QG2 VAL 119 + HB3 ASP 120 OK 93 96 98 100 2.2-4.6 1491/1.8=76, 806/1494=74, 1761/3.0=72, 6.7=34...(8) QG2 VAL 119 - HB3 ASP 420 far 0 96 0 - 7.8-13.3 Violated in 0 structures by 0.00 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 0 out of 10 assignments used, quality = 0.00: HG2 PRO 58 + HB2 ASP 420 far 0 99 0 - 4.1-9.5 HB VAL 119 + HB2 ASP 120 far 0 90 0 - 4.8-7.2 HG3 GLU 113 + HB2 ASP 420 far 0 57 0 - 6.6-18.5 HG3 GLU 113 + HB2 ASP 120 far 0 57 0 - 6.9-14.6 HG3 GLU 114 + HB2 ASP 420 far 0 90 0 - 7.3-15.7 HB VAL 119 + HB2 ASP 420 far 0 90 0 - 7.4-16.7 QG GLU 54 + HB2 ASP 420 far 0 97 0 - 7.7-14.4 HG3 GLU 114 + HB2 ASP 120 far 0 90 0 - 7.7-12.8 HG2 PRO 97 + HB2 ASP 120 far 0 57 0 - 8.3-13.0 HG2 PRO 97 + HB2 ASP 420 far 0 57 0 - 8.8-22.1 Violated in 20 structures by 1.28 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.37: QB ALA 117 + HB2 ASP 120 OK 37 100 38 100 3.6-6.1 2.1/3900=90, 1487/1.8=80, ~1485=64, ~3899=62...(7) HB2 LEU 96 - HB2 ASP 420 far 0 68 0 - 6.0-19.3 QG ARG 108 - HB2 ASP 420 far 0 97 0 - 6.4-21.9 HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 7.4-12.8 QB ALA 117 - HB2 ASP 420 far 0 100 0 - 8.4-12.7 Violated in 14 structures by 0.72 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.88: QG2 VAL 119 + HB2 ASP 120 OK 88 96 93 100 2.4-4.9 3957=85, 1488/1.8=83, 1761/3.0=76, 3981/1496=73...(9) QG2 VAL 119 - HB2 ASP 420 far 0 96 0 - 8.0-13.0 Violated in 1 structures by 0.01 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.49: HA ALA 117 + HB2 ASP 120 OK 49 97 50 100 2.0-5.1 3900=97, 1485/1.8=75, 3905/1496=56, 2.1/1490=50...(6) HA2 GLY 57 - HB2 ASP 420 far 0 76 0 - 5.2-12.3 HA THR 56 - HB2 ASP 420 far 0 78 0 - 5.8-16.7 HA GLU 60 - HB2 ASP 420 far 0 99 0 - 7.2-16.7 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 9.2-20.6 Violated in 12 structures by 0.55 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 4.29 A increased from 3.82 A): 1 out of 7 assignments used, quality = 1.00: H GLY 121 + HB3 ASP 120 OK 100 100 100 100 2.6-4.3 4.3=100 H VAL 104 - HB3 ASP 420 far 0 100 0 - 4.9-20.7 H GLY 128 - HB3 ASP 120 far 0 60 0 - 6.9-16.4 H ALA 115 - HB3 ASP 120 far 0 78 0 - 7.5-11.1 H VAL 104 - HB3 ASP 120 far 0 100 0 - 7.8-10.4 H ALA 115 - HB3 ASP 420 far 0 78 0 - 8.8-15.0 H GLY 128 - HB3 ASP 420 far 0 60 0 - 9.6-29.9 Violated in 1 structures by 0.00 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.94: H ASP 120 + HB3 ASP 120 OK 94 99 98 97 2.1-3.2 804/1.8=73, 4.0=53, 597/4.3=32, 806/1488=24...(9) H ALA 55 - HB3 ASP 420 far 0 100 0 - 8.6-16.3 Violated in 4 structures by 0.01 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.96: H GLY 121 + HB2 ASP 120 OK 96 100 100 96 2.8-3.8 4.3=72, 597/1496=60, 1320/1490=26, 6.3/1491=19...(8) H VAL 104 - HB2 ASP 420 far 0 100 0 - 4.8-20.4 H GLY 128 - HB2 ASP 120 far 0 60 0 - 6.1-16.6 H VAL 104 - HB2 ASP 120 far 0 100 0 - 7.2-10.2 H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.4-11.5 H ALA 115 - HB2 ASP 420 far 0 78 0 - 8.4-15.3 Violated in 0 structures by 0.00 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.94: H ASP 120 + HB2 ASP 120 OK 94 96 100 99 2.1-3.1 1494/1.8=73, 804=65, 3905/3900=42, 597/1495=39...(9) H ALA 55 - HB2 ASP 420 far 0 100 0 - 9.2-16.8 Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 1.9-2.9 1529=81, 1475/3.0=81, 1530/1.8=68, 2.0/1498=58...(8) QD PRO 38 - HB2 ASP 337 far 0 100 0 - 9.2-25.4 Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.65: QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.5-4.3 2.0/1497=87, ~1476=61, ~1530=59, ~1475=58...(10) HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.2-5.7 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 7.6-10.6 QG PRO 38 - HB2 ASP 337 far 0 65 0 - 8.6-24.5 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 + HA2 GLY 39 OK 100 100 100 100 2.2-3.5 1555=96, 1.8/1556=79, 1506/1.8=70, ~1557=47...(14) Violated in 3 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.93: HG2 PRO 40 + HA2 GLY 39 OK 93 96 98 100 4.3-4.7 2.3/1556=97, 2.3/1501=95, 1508/1.8=74, ~1557=71...(15) HB2 PRO 38 - HA2 GLY 39 far 0 96 0 - 5.5-5.9 HG3 GLU 85 - HA2 GLY 339 far 0 83 0 - 9.5-27.1 Violated in 0 structures by 0.00 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.92 A increased from 4.63 A): 2 out of 3 assignments used, quality = 1.00: HB3 PRO 38 + HA2 GLY 39 OK 99 100 100 99 4.0-4.8 5.4=76, ~640=47, ~2529=40, ~1534=40...(10) HB2 GLU 41 + HA2 GLY 39 OK 26 68 43 91 4.4-6.0 5.7/1504=43, 5.8/1511=37, 736/6.6=29, 7.2/1502=28...(7) QB PRO 75 - HA2 GLY 339 far 0 97 0 - 9.4-22.6 Violated in 0 structures by 0.00 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.93: QB ALA 42 + HA2 GLY 39 OK 93 100 95 97 2.8-4.6 1510/1.8=65, 646/3.0=57, 1526/5.7=37, 1517/5.4=35...(10) QB ALA 42 - HA2 GLY 339 far 0 100 0 - 9.3-19.9 Violated in 1 structures by 0.01 A. Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.81: HD2 PRO 40 + HA3 GLY 39 OK 81 81 100 100 2.3-2.7 3.7=85, 1.8/1506=71, 1556/1.8=65, ~1501=47...(12) Violated in 0 structures by 0.00 A. Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HA3 GLY 39 OK 99 99 100 100 2.1-2.5 1554=98, 1501/1.8=74, 1.8/1557=74, ~1556=52...(12) Violated in 0 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 5 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.6-4.7 2.9/1505=91, 2.9/1506=91, 2.2/1509=81, 2.2/1508=79...(11) HD3 ARG 78 - HA3 GLY 339 far 8 65 13 - 3.9-25.9 HD3 ARG 78 - HA3 GLY 39 far 0 65 0 - 6.6-24.2 HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 6.6-9.7 QB PRO 40 - HA3 GLY 339 far 0 98 0 - 8.5-18.2 Violated in 0 structures by 0.00 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.5-4.8 2.3/1505=95, 2.3/1506=95, 1.8/1509=82, 1502/1.8=78...(12) HB2 PRO 38 - HA3 GLY 39 far 0 100 0 - 5.9-6.4 HG3 GLU 76 - HA3 GLY 39 far 0 93 0 - 9.5-22.0 HG3 GLU 85 - HA3 GLY 339 far 0 97 0 - 9.9-27.1 Violated in 0 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.74 A increased from 4.46 A): 1 out of 4 assignments used, quality = 0.60: HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.2-4.7 2.3/1505=94, 2.3/1506=94, 1.8/1508=77, ~1556=74...(12) HB3 PRO 38 - HA3 GLY 39 far 10 100 10 - 4.8-5.3 HB2 GLU 41 - HA3 GLY 39 far 0 57 0 - 5.4-7.3 QB PRO 75 - HA3 GLY 339 far 0 99 0 - 8.9-22.1 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.88 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.95: QB ALA 42 + HA3 GLY 39 OK 95 100 95 100 4.1-5.0 1504/1.8=90, 646/3.0=69, 1526/5.7=47, 1517/5.4=44...(10) QB ALA 42 - HA3 GLY 339 far 0 100 0 - 7.9-20.1 Violated in 3 structures by 0.03 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 1 out of 5 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.8-5.2 2.9/1556=96, 2.9/1501=94, 1507/1.8=84, 2.2/1502=84...(14) HD3 ARG 78 - HA2 GLY 339 far 3 65 5 - 5.1-26.6 HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 7.0-9.6 HD3 ARG 78 - HA2 GLY 39 far 0 65 0 - 8.1-25.0 QB PRO 40 - HA2 GLY 339 far 0 98 0 - 9.8-18.4 Violated in 2 structures by 0.00 A. Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1513 from c13no.peaks (8.60, 4.06, 46.72 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA2 GLY 39 OK 78 78 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1514 from c13no.peaks (8.57, 4.06, 46.72 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.3-3.0 3.0=100 H SER 79 - HA2 GLY 339 far 0 57 0 - 8.0-25.9 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 = 0.91: QB ALA 42 + HB2 PRO 38 OK 91 99 95 97 2.8-4.6 1526/2.2=84, 646/3.9=49, 1504/5.4=36, 1510/5.4=33 QB ALA 42 - HB2 PRO 338 far 0 99 0 - 9.7-21.1 Violated in 3 structures by 0.02 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 + HB2 PRO 38 far 0 97 0 - 9.0-11.0 Violated in 20 structures by 5.73 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A): 2 out of 12 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 412 OK 25 87 38 76 1.4-7.1 ~3787=24, ~3811=14, ~3805=13, ~3813=12...(14) HA LEU 89 - HB2 PRO 112 poor 19 87 35 63 1.5-6.4 ~3805=11, ~3813=10, ~3758=10, ~3754=10...(12) HA ALA 115 - HB2 PRO 412 far 0 87 0 - 6.0-12.7 HA GLN 59 - HB2 PRO 112 far 0 70 0 - 6.1-11.3 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 6.2-9.8 HA ALA 116 - HB2 PRO 412 far 0 78 0 - 6.7-12.9 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 7.1-10.7 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.6-10.5 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 8.4-16.2 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 8.4-12.6 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-2.2 1475=100, 3.0/1497=25, 1522/2.0=24, 3.0/1476=23...(8) HA ASP 37 - QD PRO 338 far 0 100 0 - 9.7-26.4 Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 4.25 A increased from 3.78 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 37 + QG PRO 38 OK 100 100 100 100 3.9-4.1 1521/2.0=100, 5.2=54, ~1497=43, ~1476=41...(9) HA ASP 37 - QG PRO 338 far 0 100 0 - 9.1-26.1 Violated in 0 structures by 0.00 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 5 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 - HG LEU 68 far 0 61 0 - 6.4-13.3 HA LEU 87 - HG LEU 368 far 0 61 0 - 6.8-13.9 HA CYS 49 - HG LEU 68 far 0 98 0 - 7.7-11.4 HA CYS 49 - HG LEU 368 far 0 98 0 - 8.7-15.6 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 1 out of 5 assignments used, quality = 1.00: QD PRO 38 + QG PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HA LEU 65 - HG LEU 68 far 0 90 0 - 3.9-8.6 HA LEU 65 - HG LEU 368 far 0 90 0 - 5.1-12.6 QD PRO 38 - QG PRO 338 far 0 100 0 - 9.6-22.4 QD PRO 38 - HG LEU 68 far 0 99 0 - 9.6-15.1 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 poor 11 97 25 46 1.8-5.2 ~2463=12, 2451/2.1=11, 5.5/2528=10, ~2458=9...(6) HG3 GLU 67 - HG LEU 368 far 5 97 5 - 1.6-11.4 HB2 GLN 64 - HG LEU 368 far 0 79 0 - 5.8-16.0 HB2 GLN 64 - HG LEU 68 far 0 79 0 - 7.0-10.3 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.6-7.9 HG2 PRO 40 - QG PRO 338 far 0 100 0 - 8.5-23.4 HG2 PRO 40 - HG LEU 368 far 0 99 0 - 8.7-18.5 HG2 PRO 40 - HG LEU 68 far 0 99 0 - 9.5-12.4 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 = 0.80: QB ALA 42 + QG PRO 38 OK 80 100 98 82 2.0-3.9 1517/2.2=55, 646/4.8=30, 1504/5.7=25, 1510/5.7=23 QB ALA 42 - HG LEU 68 far 0 99 0 - 6.4-8.9 QB ALA 42 - HG LEU 368 far 0 99 0 - 8.4-14.8 QB ALA 42 - QG PRO 338 far 0 100 0 - 9.4-18.0 Violated in 1 structures by 0.00 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 13 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 ARG 44 - HG LEU 68 poor 18 74 25 - 1.7-7.8 HB2 ARG 44 - HG LEU 368 far 13 74 18 - 3.1-12.4 HG3 ARG 70 - HG LEU 368 far 5 99 5 - 3.3-16.2 HB3 LEU 68 - HG LEU 368 far 5 96 5 - 3.2-11.8 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 6.2-11.8 QB ALA 63 - HG LEU 368 far 0 71 0 - 6.3-17.2 HB3 ARG 78 - QG PRO 338 far 0 100 0 - 7.7-23.2 QB ALA 63 - HG LEU 68 far 0 71 0 - 8.0-12.5 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 8.4-14.8 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 4.81 A increased from 3.84 A): 1 out of 19 assignments used, quality = 0.88: QB ALA 43 + HG LEU 68 OK 88 99 90 98 2.9-5.7 1633/2.1=92, ~1582=59, ~809=27, ~800=14...(6) QG ARG 66 - HG LEU 368 far 10 79 13 - 1.8-14.2 QG ARG 48 - HG LEU 68 far 5 98 5 - 4.1-9.5 QB ALA 43 - QG PRO 38 far 2 100 3 - 4.4-7.3 QG ARG 48 - HG LEU 368 far 2 98 3 - 4.6-14.1 QB ALA 43 - HG LEU 368 far 0 99 0 - 5.2-10.6 HG LEU 45 - QG PRO 38 far 0 100 0 - 5.5-10.0 HG LEU 45 - HG LEU 68 far 0 99 0 - 5.6-10.3 QG ARG 66 - HG LEU 68 far 0 79 0 - 6.6-10.2 HG LEU 45 - HG LEU 368 far 0 99 0 - 7.7-17.2 QB ALA 43 - QG PRO 338 far 0 100 0 - 8.9-16.1 QB ALA 95 - HG LEU 68 far 0 99 0 - 9.0-14.2 QB ALA 95 - HG LEU 368 far 0 99 0 - 9.2-12.9 QG ARG 48 - QG PRO 38 far 0 99 0 - 9.4-15.7 QG ARG 74 - HG LEU 68 far 0 66 0 - 9.5-14.9 QG ARG 74 - QG PRO 338 far 0 68 0 - 9.8-20.4 HG2 LYS 80 - HG LEU 368 far 0 96 0 - 10.0-24.1 Violated in 3 structures by 0.09 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 1.9-2.9 1497=100, 3.0/1475=88, 1.8/1476=78, 1498/2.0=67...(8) HD3 ARG 78 - QD PRO 338 far 0 90 0 - 5.8-26.6 HB3 TRP 72 - QD PRO 38 far 0 71 0 - 8.0-12.4 HD3 ARG 78 - QD PRO 38 far 0 90 0 - 8.4-24.9 HB2 ASP 37 - QD PRO 338 far 0 100 0 - 9.2-25.4 Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 1.9-3.8 1476=91, 3.0/1475=87, 1.8/1497=83, ~1498=48...(7) HB3 ASP 37 - QD PRO 338 far 0 93 0 - 10.0-25.6 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 338 far 0 100 0 - 8.1-24.5 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 5 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 7.8-9.9 HB2 GLU 41 - QD PRO 338 far 0 99 0 - 9.3-25.2 QG PRO 38 - QD PRO 338 far 0 100 0 - 9.6-22.4 HG LEU 68 - QD PRO 38 far 0 99 0 - 9.6-15.1 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 + HA3 GLY 39 OK 99 99 100 100 2.3-2.8 3.0=100 H SER 79 - HA3 GLY 339 far 0 57 0 - 6.7-25.4 H SER 79 - HA3 GLY 39 far 0 57 0 - 9.4-23.5 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 1 assignment used, quality = 0.99: H GLY 39 + QD PRO 38 OK 99 100 100 99 2.6-2.7 5.0=85, 645/2.0=57, 643/1476=49, 642/4.4=48...(7) Violated in 0 structures by 0.00 A. Peak 1535 from c13no.peaks (2.11, 2.74, 32.29 ppm; 3.66 A): 1 out of 12 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 340 far 0 60 0 - 4.1-14.0 QB PRO 75 - QB PRO 340 far 0 76 0 - 4.1-16.1 QB GLN 71 - QB PRO 40 far 0 60 0 - 4.2-7.3 QG GLU 90 - QB PRO 340 far 0 63 0 - 5.8-18.3 QB PRO 75 - QB PRO 40 far 0 76 0 - 6.5-13.9 QB GLU 85 - QB PRO 340 far 0 97 0 - 6.8-17.8 QB GLU 67 - QB PRO 340 far 0 97 0 - 7.1-16.2 HG3 PRO 40 - QB PRO 340 far 0 100 0 - 7.2-17.3 QG GLU 90 - QB PRO 40 far 0 63 0 - 7.7-17.7 QB GLU 85 - QB PRO 40 far 0 97 0 - 7.9-16.9 QB GLU 67 - QB PRO 40 far 0 97 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 1 out of 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 TRP 72 - HG2 PRO 40 far 0 73 0 - 3.9-6.5 HB3 ASP 120 - HG2 PRO 358 far 0 81 0 - 4.1-8.6 QB PRO 40 - HG2 PRO 340 far 0 100 0 - 8.0-17.2 HA ARG 44 - HG2 PRO 340 far 0 99 0 - 8.1-18.1 HB3 TRP 72 - HG2 PRO 340 far 0 73 0 - 8.1-17.2 HG2 GLN 64 - HG2 PRO 58 far 0 93 0 - 8.8-13.1 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 9.2-11.0 HB3 ASP 120 - HG2 PRO 58 far 0 81 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 1538 from c13no.peaks (2.74, 2.11, 27.95 ppm; 3.65 A): 1 out of 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 far 0 73 0 - 4.0-6.6 HB3 ASP 120 - HG3 PRO 398 far 0 49 0 - 6.7-27.8 QB PRO 40 - HG3 PRO 340 far 0 100 0 - 7.2-17.3 HB3 TRP 72 - HG3 PRO 340 far 0 73 0 - 7.3-17.4 HA ARG 44 - HG3 PRO 340 far 0 99 0 - 9.2-19.0 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 9.9-12.3 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 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 3.8-24.8 HG3 GLU 85 - HG3 PRO 340 far 0 96 0 - 5.5-23.7 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 5.7-18.6 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 7.0-7.7 HG2 PRO 97 - HG3 PRO 398 far 0 59 0 - 7.1-21.4 HG3 GLU 76 - HG3 PRO 340 far 0 95 0 - 7.1-16.5 HG3 GLU 85 - HG3 PRO 40 far 0 96 0 - 7.6-21.7 QG GLU 54 - HG3 PRO 398 far 0 65 0 - 8.3-11.0 HG2 PRO 58 - HG3 PRO 98 far 0 63 0 - 8.4-22.7 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1542 from c13no.peaks (3.71, 2.27, 27.95 ppm; 3.48 A): 1 out of 2 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 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 - HG2 PRO 58 far 0 90 0 - 7.0-20.7 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 8.1-10.0 HA GLU 81 - HG2 PRO 340 far 0 89 0 - 9.0-21.0 QA GLY 128 - HG2 PRO 358 far 0 94 0 - 9.3-21.4 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 1545 from c13no.peaks (3.85, 2.11, 27.95 ppm; 2.95 A): 2 out of 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 2.3-2.3 2.3=100 HA GLU 54 - HG3 PRO 98 far 4 51 8 - 1.9-26.7 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 5.8-26.2 QA GLY 128 - HG3 PRO 398 far 0 61 0 - 7.0-36.4 HD2 PRO 126 - HG3 PRO 398 far 0 35 0 - 8.1-36.1 HA GLU 81 - HG3 PRO 340 far 0 89 0 - 8.7-21.3 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 4.23 A increased from 3.76 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 40 + HG3 PRO 40 OK 99 99 100 100 3.9-4.0 3.8=100 HA PRO 40 - HG3 PRO 340 far 0 99 0 - 7.5-21.2 HA HIS 51 - HG3 PRO 398 far 0 44 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 4.08 A increased from 3.84 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 40 - HG2 PRO 340 far 0 100 0 - 7.6-20.9 Violated in 0 structures by 0.00 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 5.50 A increased from 4.60 A): 1 out of 5 assignments used, quality = 0.55: HB2 ASP 37 + HD3 PRO 40 OK 55 76 80 91 5.2-5.6 642/4.8=59, 7.8/1501=35, 7.8/1554=34, 1498/6.8=32 HD3 ARG 78 - HD3 PRO 340 far 17 100 18 - 2.1-23.7 HB3 TRP 72 - HD3 PRO 40 far 5 99 5 - 5.4-7.9 HD3 ARG 78 - HD3 PRO 40 far 2 100 3 - 5.6-22.0 HB3 TRP 72 - HD3 PRO 340 far 0 99 0 - 8.9-18.1 Violated in 15 structures by 0.05 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLU 85 - HD3 PRO 340 far 0 96 0 - 7.3-25.5 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 7.6-20.0 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 7.9-8.6 HG3 GLU 76 - HD3 PRO 340 far 0 95 0 - 9.2-17.5 HG3 GLU 85 - HD3 PRO 40 far 0 96 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 1552 from c13no.peaks (2.77, 3.85, 50.93 ppm; 4.23 A): 0 out of 8 assignments used, quality = 0.00: HD3 ARG 78 + HD2 PRO 340 far 7 100 8 - 3.8-24.2 QB TYR 52 + HD3 PRO 398 far 0 87 0 - 5.4-7.6 HB2 ASP 37 + HD2 PRO 40 far 0 76 0 - 5.9-6.4 HB3 TRP 72 + HD2 PRO 40 far 0 99 0 - 6.0-7.9 QB TYR 52 + HD3 PRO 98 far 0 87 0 - 7.0-16.7 HD3 ARG 78 + HD2 PRO 40 far 0 100 0 - 7.3-22.9 HB2 ASP 37 + HD2 PRO 340 far 0 76 0 - 9.6-27.2 HB3 TRP 72 + HD2 PRO 340 far 0 99 0 - 9.9-18.6 Violated in 17 structures by 0.81 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 1 out of 19 assignments used, quality = 0.95: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-2.3 2.3=100 QG GLU 125 - HD2 PRO 126 poor 19 48 40 - 1.9-4.5 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 5.1-23.0 HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 5.6-6.1 HG2 PRO 97 - HD3 PRO 398 far 0 97 0 - 6.8-19.6 HG2 PRO 58 - HD3 PRO 98 far 0 80 0 - 7.0-20.7 QB GLN 107 - HD2 PRO 426 far 0 58 0 - 7.3-27.2 QG GLU 54 - HD3 PRO 398 far 0 85 0 - 7.5-10.3 HG3 GLU 85 - HD2 PRO 340 far 0 81 0 - 7.5-25.5 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 7.6-19.7 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 7.9-20.5 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 8.0-8.2 QG GLU 54 - HD2 PRO 426 far 0 63 0 - 9.1-17.8 HG3 GLU 85 - HD2 PRO 40 far 0 81 0 - 9.1-23.3 HG3 GLU 76 - HD2 PRO 340 far 0 100 0 - 9.2-18.4 HB VAL 119 - HD3 PRO 398 far 0 93 0 - 9.3-20.4 QG GLU 125 - HD3 PRO 398 far 0 68 0 - 9.3-29.3 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 9.6-12.1 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 9.8-18.3 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 2.1-2.5 1506=99, 1.8/1501=75, 1557/1.8=74, ~1556=52...(12) HA LEU 86 - HD3 PRO 340 far 0 73 0 - 7.4-24.9 HA GLU 76 - HD3 PRO 40 far 0 81 0 - 8.7-21.0 HA GLU 76 - HD3 PRO 340 far 0 81 0 - 9.2-20.7 Violated in 0 structures by 0.00 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 2.2-3.5 1501=100, 1556/1.8=80, 1.8/1554=72, ~1557=48...(14) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 6.6-8.3 HA ALA 43 - HD3 PRO 340 far 0 85 0 - 6.6-22.9 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.1-9.7 HA LEU 68 - HD3 PRO 40 far 0 100 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 11 assignments used, quality = 0.99: HA2 GLY 39 + HD2 PRO 40 OK 99 100 100 100 2.3-2.7 3.7=65, 1.8/1557=63, 1501/1.8=62, ~1506=39...(13) HD2 PRO 58 - HD3 PRO 98 far 0 66 0 - 5.0-22.3 HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.3-6.8 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 6.7-7.5 HA ALA 43 - HD2 PRO 340 far 0 85 0 - 7.7-23.0 HA LEU 96 - HD3 PRO 398 far 0 97 0 - 7.9-16.3 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.5-9.4 HD2 PRO 58 - HD3 PRO 398 far 0 66 0 - 8.6-12.0 HD2 PRO 58 - HD2 PRO 426 far 0 46 0 - 9.7-17.7 HA LEU 68 - HD2 PRO 340 far 0 100 0 - 9.7-21.1 HA LEU 68 - HD2 PRO 40 far 0 100 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 13 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.3-2.7 3.7=82, 1.8/1556=79, 1554/1.8=69, ~1501=46...(12) HA2 GLY 57 - HD3 PRO 98 far 7 93 8 - 3.1-23.2 HA GLU 53 - HD3 PRO 98 far 0 87 0 - 5.8-23.7 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 7.0-15.9 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 7.6-16.6 HA LEU 86 - HD2 PRO 340 far 0 63 0 - 7.7-24.7 HA GLU 60 - HD2 PRO 426 far 0 75 0 - 7.9-26.5 HA GLU 53 - HD3 PRO 398 far 0 87 0 - 8.2-11.9 HA ALA 117 - HD3 PRO 398 far 0 71 0 - 8.3-24.7 HA2 GLY 57 - HD2 PRO 426 far 0 71 0 - 9.2-20.2 HA GLU 76 - HD2 PRO 40 far 0 71 0 - 9.4-21.9 HA GLU 60 - HD3 PRO 98 far 0 96 0 - 9.6-25.1 HA GLU 76 - HD2 PRO 340 far 0 71 0 - 9.9-21.7 Violated in 0 structures by 0.00 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.92: H GLU 41 + HD3 PRO 40 OK 92 92 100 100 2.7-3.9 1560/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=59...(11) H LEU 73 - HD3 PRO 40 far 0 93 0 - 8.1-12.2 H LEU 73 - HD3 PRO 340 far 0 93 0 - 9.0-18.5 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.99 A increased from 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 4.3-4.8 4.8=100 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 2.6-2.7 1558/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=60...(11) H ARG 124 - HD2 PRO 126 far 2 48 5 - 4.3-7.5 H GLY 121 - HD2 PRO 126 far 0 68 0 - 6.3-13.2 H VAL 104 - HD2 PRO 426 far 0 68 0 - 7.1-30.0 H ARG 124 - HD3 PRO 398 far 0 68 0 - 7.4-29.2 H GLY 121 - HD3 PRO 398 far 0 91 0 - 8.6-25.5 H LEU 73 - HD2 PRO 40 far 0 93 0 - 9.0-12.0 H LEU 73 - HD2 PRO 340 far 0 93 0 - 9.4-18.9 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.4-10.8 H ARG 124 - HD3 PRO 98 far 0 68 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.98 A increased from 4.68 A): 1 out of 5 assignments used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.6-4.8 4.8=100 H GLN 105 - HD2 PRO 426 far 0 72 0 - 6.4-30.2 H GLU 60 - HD3 PRO 98 far 0 95 0 - 8.4-23.4 H GLU 60 - HD2 PRO 426 far 0 72 0 - 8.7-24.2 H GLN 105 - HD3 PRO 98 far 0 94 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 2.9-4.0 1566/1.8=81, 5.0=76, 1558/2.3=70, 1560/2.3=69...(10) H LEU 73 - HG3 PRO 40 far 0 83 0 - 6.7-10.2 H LEU 73 - HG3 PRO 340 far 0 83 0 - 7.7-17.3 H GLY 121 - HG3 PRO 398 far 0 66 0 - 9.0-27.3 H ARG 70 - HG3 PRO 340 far 0 97 0 - 9.3-17.0 H ARG 70 - HG3 PRO 40 far 0 97 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 1563 from c13no.peaks (8.51, 2.11, 27.95 ppm; 4.49 A): 0 out of 5 assignments used, quality = 0.00: H SER 79 + HG3 PRO 340 far 4 57 8 - 3.9-21.6 H GLN 101 + HG3 PRO 98 far 0 58 0 - 6.4-7.1 H SER 79 + HG3 PRO 40 far 0 57 0 - 6.4-19.3 H GLY 127 + HG3 PRO 398 far 0 47 0 - 7.6-36.3 H GLY 127 + HG3 PRO 98 far 0 47 0 - 9.0-24.6 Violated in 18 structures by 1.53 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 - 9.3-12.6 Violated in 20 structures by 6.97 A. Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 1 out of 11 assignments used, quality = 1.00: H GLU 41 + HG2 PRO 40 OK 100 100 100 100 1.9-2.8 1562/1.8=73, 5.0=69, 1558/2.3=60, 1560/2.3=60...(11) H GLY 121 - HG2 PRO 358 far 0 99 0 - 5.3-10.7 H VAL 104 - HG2 PRO 58 far 0 99 0 - 6.5-17.3 H ALA 115 - HG2 PRO 58 far 0 83 0 - 6.6-13.1 H LEU 73 - HG2 PRO 40 far 0 68 0 - 6.8-10.3 H ALA 115 - HG2 PRO 358 far 0 83 0 - 6.9-9.9 H VAL 104 - HG2 PRO 358 far 0 99 0 - 7.5-11.2 H LEU 73 - HG2 PRO 340 far 0 68 0 - 7.6-17.2 H ARG 70 - HG2 PRO 340 far 0 100 0 - 8.4-16.4 H GLY 128 - HG2 PRO 358 far 0 66 0 - 8.9-22.9 H ARG 70 - HG2 PRO 40 far 0 100 0 - 9.4-12.9 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 5 assignments used, quality = 0.50: HD1 TRP 72 + QB PRO 40 OK 50 99 85 59 2.0-4.7 52/5.1=42, 220=13, 2.6/251=8, 3.9/230=7 H LEU 86 - QB PRO 340 far 2 99 3 - 4.6-17.7 H LEU 86 - QB PRO 40 far 0 99 0 - 6.7-16.0 HD1 TRP 72 - QB PRO 340 far 0 99 0 - 7.6-13.2 HZ PHE 47 - QB PRO 40 far 0 100 0 - 9.2-14.3 Violated in 1 structures by 0.00 A. Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 2.8-3.4 3.6=100 H ARG 70 - QB PRO 340 far 0 100 0 - 6.6-13.4 H ARG 70 - QB PRO 40 far 0 100 0 - 7.2-10.3 H GLU 41 - QB PRO 340 far 0 100 0 - 8.1-16.8 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 8 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.2-2.6 3.0=100 HG LEU 86 - HG3 GLU 341 far 7 97 8 - 1.8-24.0 HG LEU 86 - HG3 GLU 41 far 0 97 0 - 6.3-21.2 HG LEU 87 - HG3 GLU 341 far 0 95 0 - 6.3-18.0 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 6.5-12.6 QE MET 83 - HG3 GLU 341 far 0 78 0 - 7.2-19.2 HG2 ARG 78 - HG3 GLU 341 far 0 65 0 - 8.8-27.4 HG LEU 84 - HG3 GLU 341 far 0 76 0 - 9.3-21.1 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 5 assignments used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.2-4.2 4.0=100 HA LEU 87 - HG3 GLU 341 far 0 60 0 - 4.7-19.3 HA GLU 41 - HG3 GLU 341 far 0 100 0 - 8.0-18.6 HB2 SER 79 - HG3 GLU 341 far 0 81 0 - 8.5-25.5 HA LEU 87 - HG3 GLU 41 far 0 60 0 - 9.2-16.1 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 3.6-3.8 4.0=100 HA LEU 87 - HG2 GLU 341 far 0 60 0 - 5.6-20.2 HA GLU 41 - HG2 GLU 341 far 0 100 0 - 9.0-18.2 HA LEU 87 - HG2 GLU 41 far 0 60 0 - 9.8-17.0 HB2 SER 79 - HG2 GLU 341 far 0 81 0 - 9.8-25.3 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 5.03 A increased from 4.03 A): 2 out of 5 assignments used, quality = 0.91: H ARG 46 + HA ALA 43 OK 86 100 88 98 3.6-5.5 661/1580=59, 127/3.6=58, 668/1582=51, 663/5.4=46...(7) H ARG 46 + HA ALA 42 OK 33 95 35 98 4.1-5.8 665/1583=80, 669/1948=69, 126/680=51, 127/6.8=31 H ARG 46 - HA ALA 342 far 0 95 0 - 8.4-19.2 H LEU 87 - HA ALA 342 far 0 68 0 - 8.9-21.0 H LEU 87 - HA ALA 343 far 0 76 0 - 9.1-19.2 Violated in 0 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 2 out of 11 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.7-2.8 2.9=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.7-2.9 3.0=100 HE21 GLN 71 - HA ALA 43 far 7 97 8 - 2.4-7.9 H ALA 43 - HA ALA 42 far 0 83 0 - 3.4-3.5 H ALA 42 - HA ALA 43 far 0 100 0 - 5.1-5.4 H ALA 42 - HA ALA 343 far 0 100 0 - 5.5-19.9 HE21 GLN 71 - HA ALA 343 far 0 97 0 - 5.7-17.3 H ALA 43 - HA ALA 343 far 0 90 0 - 6.9-17.1 HE21 GLN 71 - HA ALA 342 far 0 90 0 - 7.1-20.6 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 7.1-12.4 H ALA 43 - HA ALA 342 far 0 83 0 - 8.8-18.1 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 4 assignments used, quality = 0.88: H LEU 45 + HA ALA 42 OK 73 79 98 95 3.0-3.8 680=56, 685/1583=54, 4.4/1948=51, 130/5.4=22...(7) H LEU 45 + HA ALA 43 OK 56 87 73 88 3.4-4.5 124/3.6=51, 680=31, 682/1580=28, 126/1576=28...(7) H LEU 45 - HA ALA 343 far 0 87 0 - 7.1-16.6 H LEU 45 - HA ALA 342 far 0 79 0 - 9.3-17.2 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 = 0.82: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.4-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 31 66 48 98 3.8-5.2 121/3.6=64, 716/5.0=45, 579/2.9=45, 160/5.4=36...(10) H ARG 44 - HA ALA 343 far 0 73 0 - 6.4-15.3 H ARG 44 - HA ALA 342 far 0 66 0 - 8.7-16.1 Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 1 out of 10 assignments used, quality = 0.68: QD ARG 46 + HA ALA 43 OK 68 84 95 85 2.0-4.4 694/3.0=41, 2483/1582=29, 661/1576=26, 712/3.6=22...(6) QD ARG 46 - HA ALA 42 far 11 92 13 - 3.2-6.5 HD2 ARG 70 - HA ALA 343 far 0 90 0 - 5.3-17.1 QD ARG 46 - HA ALA 342 far 0 92 0 - 5.5-18.5 HA LEU 73 - HA ALA 343 far 0 95 0 - 5.7-17.3 HD2 ARG 70 - HA ALA 43 far 0 90 0 - 6.3-12.9 QD ARG 46 - HA ALA 343 far 0 84 0 - 7.3-15.6 HD2 ARG 70 - HA ALA 342 far 0 97 0 - 8.0-19.5 HA LEU 73 - HA ALA 342 far 0 100 0 - 8.6-18.4 HD2 ARG 70 - HA ALA 42 far 0 97 0 - 9.4-16.2 Violated in 1 structures by 0.00 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.94: QD1 LEU 45 + HA ALA 42 OK 94 94 100 100 1.9-3.0 1948=98, 3.1/1583=52, 1951/2.9=28, 688/680=23...(7) QD1 LEU 45 - HA ALA 43 far 0 99 0 - 4.2-6.4 QD1 LEU 45 - HA ALA 343 far 0 99 0 - 5.9-17.0 QD1 LEU 45 - HA ALA 342 far 0 94 0 - 7.6-17.2 Violated in 0 structures by 0.00 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 10 assignments used, quality = 0.86: QD2 LEU 68 + HA ALA 43 OK 86 100 88 98 2.3-5.1 2504/2.1=87, ~1528=42, 809=33, 2483/1580=29...(8) QD2 LEU 68 - HA ALA 42 far 2 95 3 - 3.6-7.9 QD2 LEU 68 - HA ALA 343 far 0 100 0 - 4.9-12.8 QD2 LEU 68 - HA ALA 342 far 0 95 0 - 6.1-15.6 QD2 LEU 87 - HA ALA 343 far 0 60 0 - 6.6-12.8 QD2 LEU 87 - HA ALA 342 far 0 53 0 - 7.5-14.7 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 9.0-12.5 QD2 LEU 87 - HA ALA 42 far 0 53 0 - 9.3-14.0 Violated in 1 structures by 0.10 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 18 assignments used, quality = 0.69: HB2 LEU 45 + HA ALA 42 OK 69 95 93 79 1.8-3.7 3.1/1948=59, 685/680=31, ~1951=15, 665/1576=9 HB2 LEU 45 - HA ALA 43 far 0 100 0 - 3.9-5.4 QB ARG 48 - HA ALA 42 far 0 71 0 - 6.4-10.0 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 7.0-13.1 HB2 LEU 86 - HA ALA 342 far 0 95 0 - 7.1-25.4 HG2 ARG 70 - HA ALA 343 far 0 90 0 - 7.3-17.0 HB2 LEU 45 - HA ALA 343 far 0 100 0 - 7.7-18.3 QB ARG 48 - HA ALA 43 far 0 78 0 - 7.9-10.1 QB ARG 48 - HA ALA 343 far 0 78 0 - 8.1-16.1 QE MET 83 - HA ALA 343 far 0 95 0 - 8.5-17.2 HG2 ARG 70 - HA ALA 342 far 0 83 0 - 8.6-19.3 HB2 LEU 86 - HA ALA 343 far 0 100 0 - 8.9-22.4 HG2 ARG 78 - HA ALA 343 far 0 99 0 - 9.2-24.7 QB ARG 48 - HA ALA 342 far 0 71 0 - 9.5-15.8 QE MET 83 - HA ALA 342 far 0 87 0 - 9.6-19.4 QB LEU 84 - HA ALA 343 far 0 100 0 - 10.0-15.9 Violated in 4 structures by 0.03 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 0 out of 5 assignments used, quality = 0.00: QB ARG 46 + HA ALA 43 far 10 99 10 - 2.9-6.5 QB ARG 46 + HA ALA 42 far 0 93 0 - 5.4-7.8 QB ARG 46 + HA ALA 342 far 0 93 0 - 6.2-19.3 QB ARG 46 + HA ALA 343 far 0 99 0 - 7.2-16.2 HB2 LEU 65 + HA ALA 343 far 0 93 0 - 9.8-17.8 Violated in 18 structures by 1.20 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 11 assignments used, quality = 0.47: HG2 GLU 41 + HA ALA 42 OK 47 66 93 76 3.0-4.9 ~701=40, 7.1=32, 734/6.2=26, 26/6.4=21 HG2 GLU 41 - HA ALA 343 far 2 73 3 - 3.8-21.8 HB2 PRO 38 - HA ALA 42 far 0 63 0 - 5.2-7.6 HG2 PRO 40 - HA ALA 343 far 0 71 0 - 5.5-21.6 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 6.9-8.1 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.1-7.8 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 7.2-10.0 HG2 GLU 41 - HA ALA 342 far 0 66 0 - 8.3-21.1 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.3-9.0 HG2 PRO 40 - HA ALA 342 far 0 63 0 - 9.3-21.6 HB2 PRO 38 - HA ALA 343 far 0 71 0 - 9.7-24.6 Violated in 1 structures by 0.01 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.53 A increased from 4.27 A): 1 out of 10 assignments used, quality = 0.97: QQG VAL 104 + HA ALA 102 OK 97 100 98 100 2.9-4.4 1211/2.9=71, 1219/513=67, 4.7/1587=56, 3597/5.4=45...(18) QD1 LEU 122 - HA ALA 102 far 5 100 5 - 4.5-7.9 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 5.4-8.3 QG2 ILE 100 - HA ALA 402 far 0 65 0 - 5.5-18.5 QD1 LEU 122 - HA ALA 402 far 0 100 0 - 5.9-18.8 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.2-8.0 QQG VAL 104 - HA ALA 402 far 0 100 0 - 6.3-12.4 QD1 ILE 100 - HA ALA 402 far 0 99 0 - 6.5-17.6 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.6-9.3 QD2 LEU 122 - HA ALA 402 far 0 100 0 - 7.1-21.1 Violated in 1 structures by 0.02 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 9 assignments used, quality = 0.78: QB GLN 105 + HA ALA 102 OK 78 99 90 87 2.0-3.7 1216/513=43, 4.7/1586=25, 2.1/1588=24, 4.0/522=22...(8) QG PRO 126 - HA ALA 402 far 0 81 0 - 4.9-30.3 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 7.4-10.8 HB3 PRO 58 - HA ALA 102 far 0 93 0 - 7.9-19.1 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 8.0-12.1 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 8.3-9.7 QB GLU 114 - HA ALA 402 far 0 71 0 - 8.8-15.7 QB GLU 114 - HA ALA 102 far 0 71 0 - 9.2-13.2 QB GLN 59 - HA ALA 102 far 0 81 0 - 9.3-20.5 Violated in 6 structures by 0.03 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.90 A increased from 4.13 A): 2 out of 6 assignments used, quality = 0.80: QG GLN 105 + HA ALA 102 OK 70 76 93 100 1.8-5.3 2.1/1587=98, 1215/513=64, 2.3/497=60, 3504/1586=58...(7) HG2 GLN 101 + HA ALA 102 OK 32 100 33 100 3.8-6.7 3511/5.9=49, ~1213=48, ~1214=47, ~4104=45...(12) HB2 PRO 98 - HA ALA 102 far 0 78 0 - 5.6-8.7 HG2 GLU 114 - HA ALA 102 far 0 95 0 - 8.3-15.5 HB2 PRO 58 - HA ALA 102 far 0 90 0 - 8.6-19.0 QG GLN 105 - HA ALA 402 far 0 76 0 - 9.5-14.7 Violated in 1 structures by 0.02 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 109 + HA ALA 102 far 0 73 0 - 8.0-11.6 Violated in 20 structures by 5.87 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 105 + HA ALA 102 far 12 99 13 - 4.2-7.3 HE21 GLN 105 + HA ALA 402 far 0 99 0 - 8.8-13.8 Violated in 20 structures by 1.18 A. Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.4-3.6 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.9 2.9=100 H GLY 106 - HA ALA 102 far 2 92 3 - 3.7-5.4 Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 3.0-4.2 513=98, 1216/1587=77, 1219/1586=55, 495/3.6=51...(11) Violated in 0 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 5.06 A increased from 4.50 A): 2 out of 3 assignments used, quality = 0.97: QD2 LEU 62 + QB ALA 61 OK 92 100 93 100 2.6-5.5 8215/8145=89, 8209=87, 8216/8146=84, 8217/2.9=80...(18) QD2 LEU 62 + QB ALA 361 OK 65 100 65 100 3.8-6.3 3.1/1600=89, 2.1/1596=88, 8214/6.7=39, 2.1/2282=32...(27) HB3 ARG 44 - QB ALA 61 far 0 97 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.34: QD1 LEU 62 + QB ALA 361 OK 34 87 40 97 3.6-7.8 3.1/1600=77, 2.1/2282=27, 2.1/1595=25, 2260/8209=21...(18) QD1 LEU 62 - QB ALA 61 far 4 87 5 - 2.3-5.8 Violated in 14 structures by 1.80 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 65 + QB ALA 61 OK 95 96 100 99 1.6-3.5 281/277=68, 272/266=62, 2.1/1598=45, 2.1/1599=44...(12) QD2 LEU 65 + QB ALA 361 OK 73 96 88 88 2.3-5.0 2.1/1598=32, 2374/8209=27, 2409/1166=25, 2.1/1599=17...(16) HG2 ARG 44 - QB ALA 361 far 0 87 0 - 7.7-13.8 HG2 ARG 44 - QB ALA 61 far 0 87 0 - 8.1-12.8 Violated in 0 structures by 0.00 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 4.54 A increased from 3.82 A): 2 out of 7 assignments used, quality = 0.94: QD1 LEU 65 + QB ALA 61 OK 86 100 88 98 2.1-4.8 8289/8145=62, 2.1/1599=42, 2.1/1597=41, 8281/8209=29...(15) QD1 LEU 65 + QB ALA 361 OK 61 100 68 90 2.5-5.4 2.1/1597=32, 2401/1166=31, 8281/8209=25, 887/3.6=19...(16) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 5.3-10.3 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 6.4-9.5 QD2 LEU 45 - QB ALA 61 far 0 78 0 - 8.9-12.7 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 9.2-11.3 QD1 LEU 87 - QB ALA 361 far 0 96 0 - 9.5-11.9 Violated in 1 structures by 0.00 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 5.28 A increased from 4.22 A): 2 out of 8 assignments used, quality = 0.74: HG LEU 65 + QB ALA 61 OK 65 83 88 90 2.7-5.7 2.1/1598=53, 2.1/1597=50, 2375/8209=33, 2380/4.9=17...(6) HG LEU 65 + QB ALA 361 OK 25 83 38 81 4.1-7.7 2.1/1597=39, 2.1/1598=38, 2375/8209=20, 2380/4.9=12...(9) QD2 LEU 68 - QB ALA 61 far 0 60 0 - 6.2-11.1 QG2 VAL 119 - QB ALA 361 far 0 93 0 - 6.7-8.3 QG2 VAL 119 - QB ALA 61 far 0 93 0 - 8.0-10.9 QD2 LEU 68 - QB ALA 361 far 0 60 0 - 8.5-12.0 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 8.5-10.9 QD2 LEU 87 - QB ALA 361 far 0 100 0 - 8.7-11.1 Violated in 1 structures by 0.01 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.28: HB3 LEU 62 + QB ALA 361 OK 28 89 40 79 2.1-7.7 3.1/1596=38, 2264/8209=15, 3.0/2282=14, 3.1/1595=13...(11) HG3 GLN 91 - QB ALA 61 poor 20 87 23 - 2.8-10.3 QG2 THR 56 - QB ALA 61 far 0 93 0 - 3.8-5.5 HB3 LEU 62 - QB ALA 61 far 0 89 0 - 3.9-5.5 HG3 GLN 91 - QB ALA 361 far 0 87 0 - 4.9-8.2 QG2 THR 56 - QB ALA 361 far 0 93 0 - 5.2-8.9 Violated in 14 structures by 2.07 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 + QB ALA 61 far 0 87 0 - 5.3-9.8 QB ALA 115 + QB ALA 361 far 0 87 0 - 5.6-7.8 QB ALA 55 + QB ALA 61 far 0 97 0 - 8.5-9.6 QB ALA 55 + QB ALA 361 far 0 97 0 - 9.8-12.5 Violated in 20 structures by 2.87 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 5.50 A increased from 4.85 A): 1 out of 4 assignments used, quality = 0.49: QB TYR 52 + QB ALA 61 OK 49 68 80 90 4.5-5.7 262/266=83, 7.5/277=36, 2059/3310=10 QB TYR 52 - QB ALA 361 far 0 68 0 - 5.7-9.8 HA ARG 44 - QB ALA 61 far 0 71 0 - 8.6-11.7 HA ARG 44 - QB ALA 361 far 0 71 0 - 9.3-13.0 Violated in 7 structures by 0.09 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 2 out of 15 assignments used, quality = 0.87: HA LEU 62 + QB ALA 61 OK 80 81 100 99 3.5-3.9 3.0/882=67, 4.9=66, 3.9/8209=52, ~177=37...(11) HA LEU 62 + QB ALA 361 OK 35 81 45 97 3.2-6.6 3.0/1600=76, 3.9/1596=49, 3.9/1595=17, 3.0/882=17...(16) HA3 GLY 94 - QB ALA 61 lone 5 93 50 10 2.4-13.0 4.9/3310=4, 1715/3310=2, 7.9/1604=2, 8.5/144=2 HA3 GLY 94 - QB ALA 361 far 2 93 3 - 1.7-8.9 HD3 PRO 58 - QB ALA 61 far 0 95 0 - 5.9-8.0 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 6.5-8.5 HA GLU 113 - QB ALA 61 far 0 100 0 - 6.5-10.3 HA GLU 113 - QB ALA 361 far 0 100 0 - 6.5-9.3 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 7.0-13.8 HA ARG 66 - QB ALA 361 far 0 100 0 - 7.2-10.6 HA ARG 66 - QB ALA 61 far 0 100 0 - 7.6-9.4 HD3 PRO 58 - QB ALA 361 far 0 95 0 - 7.8-9.8 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 7.9-12.5 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 9.0-12.9 HA GLU 54 - QB ALA 61 far 0 60 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 5 out of 10 assignments used, quality = 0.98: HA GLN 59 + QB ALA 61 OK 91 96 95 100 3.4-4.3 2215/3.6=59, 2.9/1672=51, 5.3/1605=45, 3.6/1671=43...(15) HA GLN 91 + QB ALA 61 OK 35 100 50 69 2.9-11.9 3.6/1166=58, 3219/1598=25, 6.7/144=3 HA PHE 92 + QB ALA 361 OK 33 71 80 58 3.1-6.8 3228/8209=15, 5.6/158=15, 3.7/144=14, 3230/1598=10...(9) HA PHE 92 + QB ALA 61 OK 32 71 50 91 1.1-10.1 3.0/1166=65, 84/266=53, 2289/8209=17, 3230/1598=14...(9) HA GLN 59 + QB ALA 361 OK 21 96 25 87 3.7-7.2 1873/1600=51, 2196/1596=27, 2291/2282=16, 2215/882=13...(13) HA GLN 91 - QB ALA 361 far 0 100 0 - 6.1-9.2 HA PRO 112 - QB ALA 61 far 0 96 0 - 6.4-11.6 HA PRO 112 - QB ALA 361 far 0 96 0 - 6.6-10.1 QA GLY 127 - QB ALA 361 far 0 100 0 - 8.1-22.6 HA ARG 46 - QB ALA 61 far 0 95 0 - 8.3-12.4 Violated in 0 structures by 0.00 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 - QB ALA 61 poor 16 100 23 70 2.8-5.1 872/2.9=37, 3.5/1672=25, 110/8146=23, 6.9/1671=10 HA PRO 58 - QB ALA 361 far 0 100 0 - 5.8-8.7 Violated in 16 structures by 0.54 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 0 out of 9 assignments used, quality = 0.00: HG3 GLU 60 + QB ALA 61 poor 13 63 20 - 4.0-6.3 HG3 GLU 60 + QB ALA 361 far 3 63 5 - 3.8-10.7 HB VAL 88 + QB ALA 61 far 0 100 0 - 5.3-8.7 HB VAL 88 + QB ALA 361 far 0 100 0 - 5.8-8.9 HB2 LEU 87 + QB ALA 61 far 0 100 0 - 9.0-12.0 HB2 LEU 87 + QB ALA 361 far 0 100 0 - 9.1-12.2 QG GLU 125 + QB ALA 361 far 0 78 0 - 9.6-20.1 QG GLU 99 + QB ALA 361 far 0 96 0 - 9.6-11.6 QG GLU 99 + QB ALA 61 far 0 96 0 - 9.9-15.5 Violated in 16 structures by 0.74 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 0 out of 17 assignments used, quality = 0.00: HB3 GLN 64 + QB ALA 61 far 3 100 3 - 3.5-5.8 HB2 GLU 60 + QB ALA 361 far 0 92 0 - 3.8-9.8 HB2 GLU 60 + QB ALA 61 far 0 92 0 - 4.6-5.7 QG GLU 90 + QB ALA 61 far 0 100 0 - 4.9-13.1 QB GLU 67 + QB ALA 61 far 0 85 0 - 5.2-9.2 QG GLU 53 + QB ALA 61 far 0 96 0 - 5.2-8.4 HB3 GLN 64 + QB ALA 361 far 0 100 0 - 5.3-10.5 QB GLU 67 + QB ALA 361 far 0 85 0 - 5.3-10.5 QG GLU 90 + QB ALA 361 far 0 100 0 - 6.1-11.3 HB2 LEU 68 + QB ALA 61 far 0 78 0 - 8.3-12.3 QG GLU 53 + QB ALA 361 far 0 96 0 - 8.4-11.2 HB2 LEU 68 + QB ALA 361 far 0 78 0 - 8.5-13.3 QB GLU 85 + QB ALA 361 far 0 87 0 - 8.7-14.1 QB GLU 114 + QB ALA 61 far 0 65 0 - 8.9-12.6 QB GLU 114 + QB ALA 361 far 0 65 0 - 9.2-11.5 HB2 LEU 118 + QB ALA 361 far 0 83 0 - 10.0-12.6 HB2 LEU 118 + QB ALA 61 far 0 83 0 - 10.0-15.8 Violated in 20 structures by 0.65 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: HG3 PRO 58 + QB ALA 61 far 0 65 0 - 5.8-8.0 HG3 GLU 113 + QB ALA 61 far 0 100 0 - 6.5-12.5 HG3 PRO 58 + QB ALA 361 far 0 65 0 - 6.9-10.0 HG3 GLU 113 + QB ALA 361 far 0 100 0 - 6.9-11.6 Violated in 20 structures by 2.02 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QG2 ILE 100 far 0 100 0 - 3.6-5.2 QD1 LEU 96 + QG2 ILE 400 far 0 100 0 - 6.0-11.1 Violated in 20 structures by 1.94 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 119 + QG2 ILE 100 far 2 63 3 - 1.9-5.4 QG1 VAL 119 + QG2 ILE 400 far 0 63 0 - 6.5-10.0 Violated in 20 structures by 1.54 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.99: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.1-3.2 3.2=100 HB3 LEU 122 - QG2 ILE 100 far 15 100 15 - 3.0-5.4 HB2 LEU 96 - QG2 ILE 100 far 0 65 0 - 3.9-7.5 HB2 LEU 96 - QG2 ILE 400 far 0 65 0 - 6.9-13.4 HG12 ILE 100 - QG2 ILE 400 far 0 99 0 - 9.1-13.2 QB ALA 63 - QG2 ILE 100 far 0 78 0 - 10.0-17.1 Violated in 5 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.72 A increased from 3.51 A): 1 out of 15 assignments used, quality = 0.82: QB GLU 99 + QG2 ILE 100 OK 82 92 90 99 2.7-4.1 2.1/1613=62, 4.0/1674=42, 2.5/2034=36, ~3457=32...(17) HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 4.2-6.6 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 4.7-7.3 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 5.1-10.9 HG3 GLN 101 - QG2 ILE 400 far 0 78 0 - 5.2-15.1 HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 5.2-6.4 HB2 GLN 101 - QG2 ILE 400 far 0 68 0 - 5.5-16.7 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 5.7-7.9 HB3 GLU 60 - QG2 ILE 100 far 0 68 0 - 7.9-17.6 HB2 GLU 125 - QG2 ILE 400 far 0 63 0 - 8.5-22.3 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 8.8-11.5 QB GLU 54 - QG2 ILE 100 far 0 95 0 - 9.2-16.4 HB3 PRO 97 - QG2 ILE 400 far 0 100 0 - 9.3-16.2 QB GLU 99 - QG2 ILE 400 far 0 92 0 - 9.5-14.9 HB2 GLU 113 - QG2 ILE 400 far 0 93 0 - 9.8-17.9 Violated in 2 structures by 0.04 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 9 assignments used, quality = 0.95: QG GLU 99 + QG2 ILE 100 OK 95 96 100 100 1.8-3.3 2.1/1612=78, 3477/3.2=51, 3457/2.1=51, 3475/3.2=49...(13) QG GLU 125 - QG2 ILE 100 far 0 78 0 - 4.8-10.4 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 6.7-10.8 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 7.6-13.9 HB2 PRO 126 - QG2 ILE 400 far 0 93 0 - 7.9-24.6 QG GLU 125 - QG2 ILE 400 far 0 78 0 - 8.1-21.1 QG GLU 99 - QG2 ILE 400 far 0 96 0 - 9.0-13.7 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 9.6-19.4 HG3 GLU 60 - QG2 ILE 400 far 0 63 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 4.90 A increased from 3.92 A): 2 out of 6 assignments used, quality = 0.95: HD3 PRO 97 + QG2 ILE 100 OK 92 100 93 100 3.2-5.4 2728/3.0=90, 3459/2.1=63, 3478/3.2=63, ~3385=55...(21) QD ARG 103 + QG2 ILE 100 OK 28 100 30 94 2.2-6.3 3461/422=46, ~3548=43, ~3549=42, ~3455=35...(9) QD ARG 124 - QG2 ILE 100 far 0 87 0 - 5.9-9.9 QD ARG 103 - QG2 ILE 400 far 0 100 0 - 8.9-16.5 QD ARG 124 - QG2 ILE 400 far 0 87 0 - 9.1-20.3 HD3 PRO 97 - QG2 ILE 400 far 0 100 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A): 0 out of 12 assignments used, quality = 0.00: HD3 PRO 58 + QG2 ILE 400 poor 20 87 23 - 3.7-7.0 HD2 PRO 97 + QG2 ILE 100 far 8 81 10 - 4.1-6.5 HA VAL 104 + QG2 ILE 100 far 5 100 5 - 3.2-7.9 HD3 PRO 58 + QG2 ILE 100 far 0 87 0 - 6.3-13.8 HD2 PRO 126 + QG2 ILE 100 far 0 71 0 - 7.0-12.0 HA3 GLY 94 + QG2 ILE 100 far 0 98 0 - 7.3-13.0 HA3 GLY 94 + QG2 ILE 400 far 0 98 0 - 7.9-17.0 HA GLU 113 + QG2 ILE 400 far 0 100 0 - 9.4-16.1 HD2 PRO 126 + QG2 ILE 400 far 0 71 0 - 9.6-23.2 HA VAL 104 + QG2 ILE 400 far 0 100 0 - 9.7-15.2 HA GLU 113 + QG2 ILE 100 far 0 100 0 - 9.8-13.0 HD2 PRO 97 + QG2 ILE 400 far 0 81 0 - 9.9-13.9 Violated in 11 structures by 0.26 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 1.9-2.4 3.2=97, 3.0/1674=39, 2734/3.2=37, 3.9/1611=36...(24) HA ILE 100 - QG2 ILE 400 far 0 97 0 - 9.5-14.4 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 2 assignments used, quality = 0.49: QD2 LEU 62 + QB ALA 416 OK 49 99 50 99 1.5-6.2 8208=65, 2.1/1619=57, 3.1/8139=48, 977/2.9=33...(19) QD2 LEU 62 - QB ALA 116 far 5 99 5 - 2.9-6.4 Violated in 8 structures by 0.85 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.49: QD1 LEU 62 + QB ALA 416 OK 49 99 50 99 1.4-5.7 8301=66, 2.1/1618=54, 3.1/8139=38, 3885/2.1=28...(19) QD1 LEU 62 - QB ALA 116 poor 16 99 30 54 1.5-6.7 8301=24, 978/2.9=11, 2260/8208=10, 3837/3842=8...(8) Violated in 8 structures by 0.83 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 1 out of 19 assignments used, quality = 0.27: QB GLN 59 + QB ALA 416 OK 27 57 50 95 1.3-4.9 2.5/1622=40, 3.2/840=33, 3.9/850=32, 3.9/856=31...(14) HB3 PRO 58 - QB ALA 416 far 7 100 8 - 3.1-4.8 QB GLN 59 - QB ALA 116 far 1 57 3 - 3.2-7.6 HG2 PRO 109 - QB ALA 416 far 0 68 0 - 3.6-12.0 QB GLN 105 - QB ALA 416 far 0 92 0 - 3.9-13.4 HG3 GLN 101 - QB ALA 416 far 0 65 0 - 4.0-12.6 HB3 PRO 58 - QB ALA 116 far 0 100 0 - 4.2-8.7 HB2 PRO 112 - QB ALA 116 far 0 87 0 - 4.5-8.2 HB2 PRO 112 - QB ALA 416 far 0 87 0 - 4.5-9.2 HB2 GLN 101 - QB ALA 416 far 0 76 0 - 5.6-14.4 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 5.8-9.4 HG3 PRO 97 - QB ALA 416 far 0 83 0 - 6.4-15.2 HB2 GLU 125 - QB ALA 116 far 0 81 0 - 7.1-15.9 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 7.6-10.3 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 8.4-10.7 QB GLN 105 - QB ALA 116 far 0 92 0 - 8.6-10.3 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 8.8-11.0 QG PRO 126 - QB ALA 116 far 0 96 0 - 8.9-16.3 HG3 PRO 98 - QB ALA 416 far 0 78 0 - 9.7-19.3 Violated in 8 structures by 0.47 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 4.15 A increased from 3.50 A): 2 out of 11 assignments used, quality = 0.83: HG2 PRO 58 + QB ALA 416 OK 75 89 85 100 2.3-4.7 2.3/8257=73, 2.3/2132=69, 836/840=52, ~8252=48...(15) HG3 GLU 113 + QB ALA 416 OK 30 83 43 86 1.5-8.7 1291/1294=55, 3839=42, 1.8/3838=16, 3835/1619=9...(11) HG3 GLU 113 - QB ALA 116 far 12 83 15 - 2.6-6.7 HG3 GLU 114 - QB ALA 416 far 7 68 10 - 1.6-9.1 HB VAL 119 - QB ALA 416 far 3 68 5 - 3.0-11.1 HB VAL 119 - QB ALA 116 far 3 68 5 - 4.0-6.6 HG2 PRO 58 - QB ALA 116 far 0 89 0 - 4.6-8.4 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 4.6-6.6 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 6.6-12.1 HB2 LEU 89 - QB ALA 416 far 0 78 0 - 6.8-11.8 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 8.3-16.7 Violated in 0 structures by 0.00 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.81 A increased from 3.59 A): 1 out of 9 assignments used, quality = 0.67: HG3 GLN 59 + QB ALA 416 OK 67 71 95 100 1.2-3.8 2.5/8137=78, 3.5/850=51, 3.5/856=50, 1.8/2206=49...(13) HG3 GLN 59 - QB ALA 116 poor 10 71 48 28 2.1-7.7 1.8/2206=8, 2205=7, 2218/850=5, 2217/856=3...(8) QG GLN 105 - QB ALA 416 far 9 73 13 - 3.2-12.2 QG GLN 107 - QB ALA 416 far 0 93 0 - 5.5-14.5 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.0-10.4 QG GLN 105 - QB ALA 116 far 0 73 0 - 7.5-10.4 HG2 GLU 60 - QB ALA 416 far 0 87 0 - 7.5-10.5 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 8.2-13.3 HB2 PRO 98 - QB ALA 416 far 0 71 0 - 8.7-19.1 Violated in 2 structures by 0.02 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.80 A increased from 3.20 A): 1 out of 20 assignments used, quality = 0.82: HA GLU 113 + QB ALA 116 OK 82 92 90 99 1.8-4.3 3842=82, 575/1294=47, 975/2.9=33, 2.9/1663=23...(15) HA GLU 113 - QB ALA 416 far 11 92 13 - 1.7-6.8 HD3 PRO 58 - QB ALA 416 far 0 100 0 - 4.1-7.2 HA VAL 104 - QB ALA 416 far 0 90 0 - 4.4-13.7 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 5.6-10.5 HD3 PRO 112 - QB ALA 416 far 0 99 0 - 5.6-9.8 QA GLY 128 - QB ALA 116 far 0 71 0 - 5.9-18.7 HD3 PRO 58 - QB ALA 116 far 0 100 0 - 6.5-9.1 HD2 PRO 97 - QB ALA 416 far 0 100 0 - 6.7-14.3 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.8-9.5 HA VAL 104 - QB ALA 116 far 0 90 0 - 6.8-8.6 HA3 GLY 94 - QB ALA 416 far 0 71 0 - 6.9-12.2 HA2 GLY 110 - QB ALA 416 far 0 99 0 - 7.3-12.9 QA GLY 128 - QB ALA 416 far 0 71 0 - 7.4-23.2 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 7.8-10.4 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 8.3-11.3 HD3 PRO 98 - QB ALA 416 far 0 78 0 - 8.4-17.7 HD2 PRO 126 - QB ALA 116 far 0 98 0 - 8.6-16.4 HA ARG 66 - QB ALA 416 far 0 95 0 - 9.7-14.8 HA GLU 54 - QB ALA 416 far 0 87 0 - 9.8-11.8 Violated in 4 structures by 0.04 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 4.21 A increased from 3.97 A): 1 out of 7 assignments used, quality = 0.95: HA ALA 117 + QB ALA 116 OK 95 96 100 99 3.6-4.0 2075=81, 3.0/1294=81, ~533=34, ~1693=34...(6) HA GLU 60 - QB ALA 416 far 0 99 0 - 5.4-8.8 HA ALA 117 - QB ALA 416 far 0 96 0 - 5.8-9.8 HA GLU 60 - QB ALA 116 far 0 99 0 - 5.9-11.4 HA2 GLY 57 - QB ALA 416 far 0 81 0 - 6.0-8.0 HA THR 56 - QB ALA 416 far 0 73 0 - 8.3-11.1 HA2 GLY 57 - QB ALA 116 far 0 81 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 58 + QB ALA 416 far 2 100 3 - 4.4-6.4 HA PRO 58 + QB ALA 116 far 0 100 0 - 6.4-8.9 HA GLU 125 + QB ALA 116 far 0 87 0 - 8.2-14.8 Violated in 20 structures by 0.90 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 7 assignments used, quality = 0.00: QB ARG 66 + QB ALA 343 far 0 100 0 - 5.3-12.5 QB ARG 66 + QB ALA 43 far 0 100 0 - 7.3-10.0 HG2 GLN 91 + QB ALA 343 far 0 63 0 - 8.5-13.4 HB2 LYS 80 + QB ALA 343 far 0 99 0 - 8.9-18.8 QB ALA 61 + QB ALA 43 far 0 65 0 - 9.2-12.4 HG2 GLN 91 + QB ALA 43 far 0 63 0 - 9.4-15.3 HB2 LYS 80 + QB ALA 43 far 0 99 0 - 9.8-18.5 Violated in 20 structures by 3.36 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 0 out of 6 assignments used, quality = 0.00: QB ARG 46 + QB ALA 43 far 0 73 0 - 3.9-6.7 QB ARG 46 + QB ALA 343 far 0 73 0 - 6.4-13.5 HB2 ARG 74 + QB ALA 343 far 0 65 0 - 7.1-13.6 HB2 LEU 65 + QB ALA 343 far 0 100 0 - 7.4-13.6 HB2 ARG 74 + QB ALA 43 far 0 65 0 - 7.6-10.8 HB2 LEU 65 + QB ALA 43 far 0 100 0 - 7.9-11.8 Violated in 20 structures by 1.55 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 4.33 A increased from 3.46 A): 1 out of 13 assignments used, quality = 0.48: QB GLN 71 + QB ALA 43 OK 48 97 88 57 1.6-5.1 6.4/2633=27, 6.4/2635=22, 7.6/1651=18, 3.9/1654=6 QB GLU 67 - QB ALA 43 far 10 99 10 - 3.8-8.7 QB GLU 67 - QB ALA 343 far 7 99 8 - 3.2-12.1 HG3 PRO 40 - QB ALA 343 far 0 85 0 - 4.5-16.9 QB GLN 71 - QB ALA 343 far 0 97 0 - 4.7-11.1 QG GLU 90 - QB ALA 343 far 0 97 0 - 5.0-15.3 QG GLU 90 - QB ALA 43 far 0 97 0 - 5.8-15.0 HG3 MET 83 - QB ALA 343 far 0 83 0 - 5.9-15.3 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 6.0-7.2 HG3 MET 83 - QB ALA 43 far 0 83 0 - 7.3-13.4 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 7.9-13.2 HB3 GLN 64 - QB ALA 343 far 0 97 0 - 8.1-16.6 QB GLU 85 - QB ALA 343 far 0 99 0 - 9.3-15.7 Violated in 2 structures by 0.06 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.98 A increased from 3.54 A): 2 out of 9 assignments used, quality = 0.97: HA ARG 44 + QB ALA 43 OK 92 93 100 99 3.6-3.9 3.0/716=71, 4.8=56, 3.0/1825=42, ~123=28...(11) HB3 TRP 72 + QB ALA 43 OK 65 90 75 96 2.8-4.3 2633=79, 3.9/1651=48, 1.8/2635=37, 5.3/258=26...(7) QB PRO 40 - QB ALA 43 far 5 97 5 - 4.0-4.8 QB PRO 40 - QB ALA 343 far 2 97 3 - 4.0-13.4 HB3 TRP 72 - QB ALA 343 far 2 90 3 - 3.4-12.3 HA ARG 44 - QB ALA 343 far 0 93 0 - 5.8-10.5 HD3 ARG 78 - QB ALA 343 far 0 71 0 - 5.9-19.0 HD3 ARG 78 - QB ALA 43 far 0 71 0 - 8.1-18.2 HG2 GLN 64 - QB ALA 43 far 0 81 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 0 out of 4 assignments used, quality = 0.00: HB2 TRP 72 + QB ALA 43 far 8 65 13 - 3.6-5.6 HB2 TRP 72 + QB ALA 343 far 2 65 3 - 2.6-13.2 HB2 PHE 47 + QB ALA 43 far 0 81 0 - 4.6-7.2 HB2 PHE 47 + QB ALA 343 far 0 81 0 - 6.0-11.1 Violated in 15 structures by 0.33 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 4.27 A increased from 3.42 A): 1 out of 2 assignments used, quality = 0.68: HA PRO 40 + QB ALA 43 OK 68 96 100 72 3.5-4.3 740/2.9=62, ~695=20, 10/2633=6 HA PRO 40 - QB ALA 343 far 0 96 0 - 6.0-14.7 Violated in 1 structures by 0.00 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 0 out of 2 assignments used, quality = 0.00: HA TRP 72 + QB ALA 343 far 0 93 0 - 4.2-12.4 HA TRP 72 + QB ALA 43 far 0 93 0 - 4.7-6.1 Violated in 20 structures by 2.06 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 6 assignments used, quality = 0.96: QD2 LEU 68 + QB ALA 43 OK 96 100 98 99 1.7-3.6 2504=87, 1582/2.1=61, 2.1/1528=49, 2507/4.8=23...(9) QD2 LEU 68 - QB ALA 343 far 5 100 5 - 2.6-10.0 ?HB3 LEU 73 - QB ALA 343 far 2 100 3 - 4.0-10.6 HG LEU 65 - QB ALA 43 far 0 99 0 - 9.0-11.9 HG LEU 65 - QB ALA 343 far 0 99 0 - 9.3-13.3 Violated in 1 structures by 0.03 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 6 assignments used, quality = 0.33: QD1 LEU 73 + QE MET 83 OK 33 100 35 95 1.9-4.9 1921=56, 2.1/2937=48, 2997/1636=28, 2.1/1912=18...(14) QD1 LEU 73 - QE MET 383 far 7 100 8 - 1.7-5.6 HB3 ARG 44 - QE MET 383 far 0 92 0 - 9.2-16.2 HB3 ARG 44 - QE MET 83 far 0 92 0 - 9.5-14.9 Violated in 15 structures by 0.77 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 0 out of 9 assignments used, quality = 0.00: QD1 LEU 84 - QE MET 83 poor 18 100 25 71 1.5-4.0 3002/3.3=18, 2997/1635=16, 3067/2937=14, 3004/4.2=13...(11) QD1 LEU 84 - QE MET 383 far 0 100 0 - 2.8-7.0 QD1 LEU 87 - QE MET 83 far 0 100 0 - 4.1-6.6 QD1 LEU 87 - QE MET 383 far 0 100 0 - 5.1-7.5 QD2 LEU 89 - QE MET 383 far 0 100 0 - 9.0-14.3 QD2 LEU 89 - QE MET 83 far 0 100 0 - 9.2-13.8 QD1 LEU 65 - QE MET 383 far 0 95 0 - 9.7-13.3 Violated in 18 structures by 0.39 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 6 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.0-3.4 3.3=100 HG2 MET 83 - QE MET 383 far 0 100 0 - 5.7-9.5 HB2 CYS 69 - QE MET 83 far 0 100 0 - 7.2-11.2 HB2 CYS 69 - QE MET 383 far 0 100 0 - 7.2-11.2 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.1-15.5 HD3 ARG 44 - QE MET 383 far 0 98 0 - 8.6-16.1 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 poor 20 99 20 - 1.7-4.3 HB VAL 77 + QE MET 383 far 0 99 0 - 5.2-11.3 HG3 GLU 41 + QE MET 383 far 0 97 0 - 7.2-19.2 HB2 LEU 68 + QE MET 83 far 0 81 0 - 9.6-14.4 HB2 LEU 68 + QE MET 383 far 0 81 0 - 9.8-15.5 Violated in 17 structures by 0.75 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 0 out of 6 assignments used, quality = 0.00: HA LYS 80 + QE MET 83 far 0 98 0 - 3.2-5.0 HA LYS 80 + QE MET 383 far 0 98 0 - 3.6-12.4 HA LEU 84 + QE MET 83 far 0 87 0 - 4.6-6.0 HA LEU 84 + QE MET 383 far 0 87 0 - 6.3-9.3 HA ARG 66 + QE MET 383 far 0 85 0 - 7.3-11.8 HA ARG 66 + QE MET 83 far 0 85 0 - 8.8-12.2 Violated in 20 structures by 0.87 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QE MET 83 far 0 100 0 - 3.9-5.3 HA MET 83 + QE MET 383 far 0 100 0 - 7.6-10.9 Violated in 20 structures by 1.00 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 0 out of 10 assignments used, quality = 0.00: HA LEU 73 + QE MET 83 poor 15 60 25 - 2.0-6.8 HD3 PRO 75 + QE MET 383 poor 14 63 23 - 2.4-11.2 HA LEU 73 + QE MET 383 poor 12 60 20 - 1.8-9.5 QD ARG 74 + QE MET 83 far 10 97 10 - 1.6-5.7 QD ARG 74 + QE MET 383 far 7 97 8 - 1.7-10.8 HD3 PRO 75 + QE MET 83 far 2 63 3 - 3.7-8.0 HD2 ARG 70 + QE MET 383 far 0 78 0 - 5.7-12.0 HD2 ARG 70 + QE MET 83 far 0 78 0 - 6.8-11.3 HD2 ARG 44 + QE MET 383 far 0 76 0 - 8.0-17.3 HD2 ARG 44 + QE MET 83 far 0 76 0 - 8.3-15.6 Violated in 3 structures by 0.05 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.65 A increased from 3.91 A): 1 out of 4 assignments used, quality = 0.86: HD2 ARG 78 + QE MET 83 OK 86 92 95 98 3.0-4.8 3.5/1645=83, 2835/1647=42, 2839/1034=39, 3.5/277=31...(12) HD3 ARG 66 - QE MET 383 far 0 97 0 - 6.8-14.4 HD2 ARG 78 - QE MET 383 far 0 92 0 - 6.9-13.0 HD3 ARG 66 - QE MET 83 far 0 97 0 - 9.2-15.2 Violated in 1 structures by 0.01 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 4.08 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.72: HA PRO 75 + QE MET 83 OK 72 99 83 88 1.6-5.2 2695/1636=50, 2714/1647=48, 6.4/1018=17, 8.1/2937=13...(9) HA PRO 75 - QE MET 383 far 0 99 0 - 4.8-11.2 Violated in 2 structures by 0.10 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.66 A increased from 4.39 A): 3 out of 8 assignments used, quality = 0.99: HA SER 79 + QE MET 83 OK 89 100 90 99 3.2-4.8 3.0/1034=80, 3.6/1650=48, 5.8/1645=45, 5.7/1647=44...(9) HB2 SER 79 + QE MET 83 OK 78 100 83 95 2.7-5.4 3.7/1034=69, 4.5/1650=41, 7.1/1647=27, 7.3/1645=26...(9) HA VAL 77 + QE MET 83 OK 51 76 68 100 3.3-5.4 3.6/1647=74, 3.0/2775=71, 2.9/1018=53, 3.2/1730=42...(10) HA GLU 41 - QE MET 383 far 0 87 0 - 6.2-16.0 HA VAL 77 - QE MET 383 far 0 76 0 - 6.2-11.7 HA SER 79 - QE MET 383 far 0 100 0 - 7.3-12.9 HB2 SER 79 - QE MET 383 far 0 100 0 - 7.8-13.2 HA GLU 41 - QE MET 83 far 0 87 0 - 8.3-13.6 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 3.02 A increased from 2.84 A): 1 out of 6 assignments used, quality = 0.78: HB3 ARG 78 + QE MET 83 OK 78 100 90 87 1.6-3.4 1026/1647=29, 1035/1034=24, 3.5/1642=23, 2822=21...(12) HG3 ARG 70 - QE MET 383 far 0 100 0 - 4.3-11.3 HG3 ARG 70 - QE MET 83 far 0 100 0 - 4.6-11.5 HB3 ARG 78 - QE MET 383 far 0 100 0 - 7.2-10.9 Violated in 1 structures by 0.02 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A): 0 out of 10 assignments used, quality = 0.00: H GLN 82 + QE MET 83 far 9 92 10 - 3.4-6.5 H GLU 85 + QE MET 83 far 0 99 0 - 4.9-7.1 H GLN 82 + QE MET 383 far 0 92 0 - 6.8-13.7 H ALA 43 + QE MET 383 far 0 99 0 - 7.5-16.8 H ALA 42 + QE MET 383 far 0 97 0 - 7.6-18.3 H GLU 85 + QE MET 383 far 0 99 0 - 7.7-12.0 HE21 GLN 71 + QE MET 383 far 0 100 0 - 7.8-15.4 H ALA 43 + QE MET 83 far 0 99 0 - 8.9-15.0 H ALA 42 + QE MET 83 far 0 97 0 - 9.4-15.9 HE21 GLN 71 + QE MET 83 far 0 100 0 - 9.5-14.3 Violated in 18 structures by 0.72 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.86: H ARG 78 + QE MET 83 OK 86 87 100 99 1.7-3.5 1025=62, 1026/1645=48, 4.6/1034=33, 2714/1643=33...(14) H LEU 84 - QE MET 83 far 15 100 15 - 2.8-5.1 H LEU 84 - QE MET 383 far 0 100 0 - 5.6-11.0 H ARG 78 - QE MET 383 far 0 87 0 - 7.1-10.3 Violated in 0 structures by 0.00 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 4.74 A increased from 3.79 A): 1 out of 2 assignments used, quality = 0.91: H MET 83 + QE MET 83 OK 91 93 98 100 2.4-4.7 1068/3.3=77, 1074/1636=65, 2981/3.3=63, 3.8/2977=61...(11) H MET 83 - QE MET 383 far 0 93 0 - 6.9-11.7 Violated in 0 structures by 0.00 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 0 out of 2 assignments used, quality = 0.00: H GLU 81 + QE MET 83 far 2 100 3 - 4.1-6.5 H GLU 81 + QE MET 383 far 0 100 0 - 5.3-13.9 Violated in 20 structures by 1.01 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.39 A increased from 5.07 A): 1 out of 2 assignments used, quality = 0.72: H LYS 80 + QE MET 83 OK 72 81 93 96 3.1-5.3 4.6/1034=72, 7.5/1645=36, 7.9/1647=31, 3.6/1644=30...(8) H LYS 80 - QE MET 383 far 0 81 0 - 6.0-13.5 Violated in 0 structures by 0.00 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 4.02 A increased from 3.78 A): 1 out of 6 assignments used, quality = 0.93: HD1 TRP 72 + QB ALA 43 OK 93 98 95 100 1.6-3.9 223=93, 3.9/2633=47, 54/716=44, 2.6/258=43...(9) HD1 TRP 72 - QB ALA 343 far 7 98 8 - 2.8-12.0 HZ PHE 47 - QB ALA 43 far 0 99 0 - 6.4-9.8 H LEU 86 - QB ALA 343 far 0 100 0 - 6.9-15.8 HZ PHE 47 - QB ALA 343 far 0 99 0 - 7.6-12.0 H LEU 86 - QB ALA 43 far 0 100 0 - 8.9-14.8 Violated in 3 structures by 0.03 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 0 out of 6 assignments used, quality = 0.00: HZ2 TRP 72 + QB ALA 343 far 12 97 13 - 1.6-12.1 H TRP 72 + QB ALA 43 far 0 98 0 - 4.1-6.7 HZ2 TRP 72 + QB ALA 43 far 0 97 0 - 4.5-7.3 H TRP 72 + QB ALA 343 far 0 98 0 - 4.8-10.5 QE PHE 47 + QB ALA 43 far 0 93 0 - 5.5-8.2 QE PHE 47 + QB ALA 343 far 0 93 0 - 6.4-9.8 Violated in 15 structures by 0.51 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.49 A): 0 out of 4 assignments used, quality = 0.00: H ARG 46 + QB ALA 43 far 0 65 0 - 4.7-5.7 H LEU 87 + QB ALA 343 far 0 100 0 - 5.9-14.2 H ARG 46 + QB ALA 343 far 0 65 0 - 7.8-13.2 H LEU 87 + QB ALA 43 far 0 100 0 - 8.5-13.2 Violated in 20 structures by 0.57 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 8 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 100 99 2.0-2.3 2.9=99 HE21 GLN 71 - QB ALA 43 poor 10 100 30 33 1.5-5.4 3.9/1628=22, 282/1633=15 HE21 GLN 71 - QB ALA 343 far 2 100 3 - 2.8-12.7 H ALA 42 - QB ALA 43 far 0 97 0 - 4.2-4.5 H ALA 42 - QB ALA 343 far 0 97 0 - 5.5-15.4 H ALA 43 - QB ALA 343 far 0 99 0 - 6.1-13.1 H GLU 85 - QB ALA 343 far 0 99 0 - 8.1-15.8 H GLU 85 - QB ALA 43 far 0 99 0 - 9.5-15.9 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 1.8-2.8 716=100, 121/2.9=54, 54/1651=29, 3.0/1629=28...(15) H ARG 44 - QB ALA 343 far 0 97 0 - 5.6-11.6 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 10 assignments used, quality = 0.98: HE22 GLN 59 + QB ALA 416 OK 90 100 90 100 1.6-4.1 856=83, 1.7/850=69, 3.9/8137=47, 3.5/1622=39...(17) HZ PHE 92 + QB ALA 116 OK 67 76 95 93 1.5-5.4 176=57, 2.2/162=40, ~3893=23, 3892/2.1=21...(12) QD PHE 92 + QB ALA 116 OK 29 100 33 91 3.3-6.9 2.2/162=40, 3.8/176=38, 145/4.6=36, ~3893=23...(12) QD PHE 92 - QB ALA 416 poor 14 100 23 61 3.0-8.6 147/1618=20, 2.2/1657=19, 164/840=8, ~964=7...(13) HZ PHE 92 - QB ALA 416 far 9 76 13 - 2.1-8.9 HE22 GLN 59 - QB ALA 116 far 5 100 5 - 3.1-6.5 H LEU 96 - QB ALA 416 far 0 83 0 - 5.3-11.4 HE22 GLN 107 - QB ALA 416 far 0 92 0 - 5.5-14.9 H LEU 96 - QB ALA 116 far 0 83 0 - 6.3-9.2 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 8.0-10.2 Violated in 1 structures by 0.01 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.86: QE PHE 92 + QB ALA 116 OK 74 78 95 100 1.7-5.4 2.2/176=73, 162=52, 3893/2.1=51, 156/2132=35...(19) QE PHE 92 + QB ALA 416 OK 45 78 68 84 1.7-7.8 165/8140=40, 2309/1618=24, 162=19, 2302/1619=16...(16) QD PHE 50 - QB ALA 416 far 0 100 0 - 7.2-10.7 QD PHE 50 - QB ALA 116 far 0 100 0 - 8.4-10.5 Violated in 1 structures by 0.06 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 1 out of 12 assignments used, quality = 0.96: HE21 GLN 59 + QB ALA 416 OK 96 99 98 100 1.5-3.4 850=97, 1.7/856=84, 3.9/8137=63, 3.5/1622=52...(16) HE21 GLN 59 - QB ALA 116 far 12 99 13 - 3.5-6.1 HE21 GLN 101 - QB ALA 416 far 5 100 5 - 4.2-11.2 H ALA 95 - QB ALA 416 far 0 96 0 - 5.0-10.7 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 5.7-10.3 H ALA 95 - QB ALA 116 far 0 96 0 - 6.6-8.6 HE21 GLN 64 - QB ALA 416 far 0 68 0 - 7.1-11.6 H LEU 122 - QB ALA 416 far 0 85 0 - 7.3-14.9 H LEU 122 - QB ALA 116 far 0 85 0 - 7.5-9.4 H GLY 57 - QB ALA 416 far 0 97 0 - 8.0-9.6 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 8.9-13.6 H GLY 57 - QB ALA 116 far 0 97 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 8 assignments used, quality = 0.87: H ALA 117 + QB ALA 116 OK 87 95 93 100 1.8-3.3 1294=94, 533/2.9=48, 3.0/1624=34, 1695/4.5=31...(13) H ALA 117 - QB ALA 416 far 0 95 0 - 4.1-8.4 H ALA 61 - QB ALA 416 far 0 90 0 - 4.2-7.5 H GLY 94 - QB ALA 116 far 0 100 0 - 4.9-8.3 H GLY 94 - QB ALA 416 far 0 100 0 - 5.1-10.2 H ALA 61 - QB ALA 116 far 0 90 0 - 5.6-9.6 H GLU 90 - QB ALA 116 far 0 68 0 - 7.4-12.0 H GLU 90 - QB ALA 416 far 0 68 0 - 7.8-12.1 Violated in 2 structures by 0.01 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 0 out of 4 assignments used, quality = 0.00: H VAL 119 + QB ALA 416 far 2 100 3 - 3.0-10.6 H VAL 119 + QB ALA 116 far 0 100 0 - 4.1-5.1 H GLN 91 + QB ALA 416 far 0 96 0 - 7.5-11.5 H GLN 91 + QB ALA 116 far 0 96 0 - 8.1-11.6 Violated in 19 structures by 0.67 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.50: H LEU 62 + QB ALA 416 OK 50 100 50 100 3.4-7.6 4.0/8139=70, 4.4/1618=68, 881/8137=65, 4.4/1619=55...(10) H LEU 93 - QB ALA 416 far 11 85 13 - 4.6-8.9 H LEU 62 - QB ALA 116 far 0 100 0 - 5.0-8.7 H LEU 93 - QB ALA 116 far 0 85 0 - 5.4-7.9 H GLN 64 - QB ALA 416 far 0 93 0 - 5.5-11.5 H GLN 64 - QB ALA 116 far 0 93 0 - 8.4-11.8 Violated in 8 structures by 0.89 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 10 assignments used, quality = 0.99: H ALA 116 + QB ALA 116 OK 98 100 100 98 2.0-2.2 2.9=92, 533/1294=39, 982/4.6=17, 1693/4.5=15...(12) H GLN 59 + QB ALA 416 OK 25 92 30 90 2.1-4.1 3.2/8137=37, 840=29, 3.9/8257=23, 3.9/2132=21...(12) H ALA 116 - QB ALA 416 far 10 100 10 - 2.1-7.3 H GLN 59 - QB ALA 116 far 0 92 0 - 4.6-6.8 H GLN 101 - QB ALA 416 far 0 99 0 - 5.3-14.7 H LEU 89 - QB ALA 116 far 0 100 0 - 6.2-12.1 H LEU 89 - QB ALA 416 far 0 100 0 - 7.5-11.1 H GLY 127 - QB ALA 116 far 0 92 0 - 7.5-18.5 H GLN 101 - QB ALA 116 far 0 99 0 - 8.2-10.1 H GLY 127 - QB ALA 416 far 0 92 0 - 9.8-23.3 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 5.50 A increased from 4.73 A): 2 out of 6 assignments used, quality = 0.79: H GLU 113 + QB ALA 116 OK 72 100 73 100 4.3-6.1 2.9/1623=95, 1271=73, 544/2.9=49, 564/5.3=39...(21) H GLU 113 + QB ALA 416 OK 24 100 25 96 4.2-7.7 4.9/3839=41, 1270/4.7=37, 1271=24, 1274/1619=22...(17) H GLY 110 - QB ALA 416 far 7 96 8 - 5.0-11.3 H GLY 110 - QB ALA 116 far 0 96 0 - 6.6-9.2 H VAL 88 - QB ALA 116 far 0 60 0 - 8.0-13.2 H VAL 88 - QB ALA 416 far 0 60 0 - 9.3-12.4 Violated in 2 structures by 0.01 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QB ALA 61 far 0 76 0 - 5.4-7.9 QE TYR 52 + QB ALA 361 far 0 76 0 - 7.4-10.7 Violated in 20 structures by 3.13 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 52 + QB ALA 61 far 0 81 0 - 4.5-6.6 QD TYR 52 + QB ALA 361 far 0 81 0 - 6.1-9.8 Violated in 20 structures by 1.97 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.83: QD PHE 50 + QB ALA 61 OK 75 78 98 98 1.8-3.0 2.2/266=69, 277=68, ~71=32, ~2258=28...(9) QE PHE 92 + QB ALA 361 OK 31 100 40 79 2.1-5.0 158=36, 166/8209=19, 187/3.6=17, 2.2/144=12...(13) QD PHE 50 - QB ALA 361 far 8 78 10 - 3.4-6.3 QE PHE 92 - QB ALA 61 far 0 100 0 - 4.2-8.5 HD2 HIS 51 - QB ALA 61 far 0 98 0 - 5.3-8.1 HD2 HIS 51 - QB ALA 361 far 0 98 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.64: QE PHE 50 + QB ALA 61 OK 64 68 100 94 1.4-2.3 266=65, 2.2/277=58, 2258/2.1=38, 78/3.6=14...(7) QE PHE 50 - QB ALA 361 far 0 68 0 - 3.6-5.5 Violated in 0 structures by 0.00 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 6 assignments used, quality = 0.00: QE PHE 47 + QB ALA 61 far 0 100 0 - 4.7-7.2 QE PHE 47 + QB ALA 361 far 0 100 0 - 4.9-8.9 H GLU 67 + QB ALA 361 far 0 93 0 - 6.1-10.4 H GLU 67 + QB ALA 61 far 0 93 0 - 6.2-9.6 HZ2 TRP 72 + QB ALA 61 far 0 98 0 - 9.8-12.6 HZ2 TRP 72 + QB ALA 361 far 0 98 0 - 9.9-13.8 Violated in 20 structures by 1.87 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 5 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.1-2.6 2.9=100 H ALA 61 - QB ALA 361 poor 18 89 20 - 2.4-7.0 H GLU 114 - QB ALA 361 far 0 76 0 - 8.5-11.8 H GLU 114 - QB ALA 61 far 0 76 0 - 8.7-11.9 H LEU 118 - QB ALA 361 far 0 65 0 - 9.4-11.7 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 6 assignments used, quality = 0.99: H LEU 62 + QB ALA 61 OK 99 100 100 99 1.9-2.8 882=79, 177/2.9=55, 4.4/8209=26, 3.0/1603=23...(20) H LEU 62 + QB ALA 361 OK 26 100 33 80 2.0-6.6 4.0/1600=34, 4.4/1596=24, 882=20, 3.0/1603=10...(17) H LEU 93 - QB ALA 61 far 17 98 18 - 3.0-10.5 H GLN 64 - QB ALA 361 lone 4 100 25 16 2.9-8.9 80/277=7, 7.4/1595=3, 7.7/1597=3, 7.7/1598=3 H GLN 64 - QB ALA 61 far 0 100 0 - 3.5-4.5 H LEU 93 - QB ALA 361 far 0 98 0 - 5.7-7.8 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.80 A increased from 4.04 A): 1 out of 4 assignments used, quality = 0.90: H GLU 60 + QB ALA 61 OK 90 95 95 100 4.4-4.7 172/2.9=88, 2256/2.1=60, 5.8=58, 175/3.6=54...(12) H GLU 60 - QB ALA 361 poor 15 95 40 41 3.3-8.8 860/8.9=15, 172/8148=15, 175/882=12, 3.6/1604=6 H CYS 69 - QB ALA 61 far 0 100 0 - 8.5-11.4 H CYS 69 - QB ALA 361 far 0 100 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 5.13 A increased from 4.32 A): 1 out of 6 assignments used, quality = 0.74: H GLN 59 + QB ALA 61 OK 74 83 90 100 3.7-5.6 3.5/1605=87, 162/2.9=55, 4.7/1671=47, 2.9/1604=34...(12) H GLN 59 - QB ALA 361 far 2 83 3 - 5.1-7.8 H GLU 53 - QB ALA 61 far 0 78 0 - 5.7-7.3 H GLU 53 - QB ALA 361 far 0 78 0 - 8.6-11.0 H GLN 101 - QB ALA 361 far 0 65 0 - 9.6-12.8 H GLN 101 - QB ALA 61 far 0 65 0 - 10.0-15.6 Violated in 3 structures by 0.03 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 0 out of 7 assignments used, quality = 0.00: HE22 GLN 59 + QG2 ILE 400 far 2 96 3 - 4.1-8.8 HE22 GLN 107 + QG2 ILE 100 far 0 68 0 - 5.8-9.8 H LEU 96 + QG2 ILE 100 far 0 98 0 - 6.6-9.1 HE22 GLN 59 + QG2 ILE 100 far 0 96 0 - 6.7-13.1 H LEU 96 + QG2 ILE 400 far 0 98 0 - 7.9-14.1 QD PHE 92 + QG2 ILE 100 far 0 99 0 - 8.3-10.2 QD PHE 92 + QG2 ILE 400 far 0 99 0 - 9.4-13.6 Violated in 19 structures by 0.99 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.96: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 2.0-3.4 4.0=88, 3.0/422=72, 3495/2.1=66, 233/3.2=58...(19) H ARG 103 - QG2 ILE 100 far 2 89 3 - 3.9-5.5 H ARG 103 - QG2 ILE 400 far 0 89 0 - 7.8-16.9 H ILE 100 - QG2 ILE 400 far 0 96 0 - 8.9-15.1 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 5.30 A increased from 4.99 A): 2 out of 9 assignments used, quality = 0.43: H LEU 122 + QG2 ILE 100 OK 29 99 98 30 2.8-5.2 7.4/3554=9, 593/1302=6, 7.4/625=5, 6.4/4021=5...(6) HE21 GLN 101 + QG2 ILE 400 OK 20 89 48 48 3.2-14.2 1200/3.2=22, 1.7/1208=12, 1200=11, 1198/3.2=9 HE21 GLN 59 - QG2 ILE 400 far 10 83 13 - 4.9-9.5 HE21 GLN 59 - QG2 ILE 100 far 2 83 3 - 5.4-13.3 HE21 GLN 101 - QG2 ILE 100 far 0 89 0 - 6.0-9.5 H GLY 57 - QG2 ILE 400 far 0 78 0 - 6.5-8.6 H GLY 57 - QG2 ILE 100 far 0 78 0 - 7.3-17.0 H ALA 95 - QG2 ILE 100 far 0 73 0 - 8.3-10.6 H ALA 95 - QG2 ILE 400 far 0 73 0 - 8.9-14.5 Violated in 1 structures by 0.01 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 0 out of 8 assignments used, quality = 0.00: H VAL 104 + QG2 ILE 100 far 12 99 13 - 2.1-6.3 H GLY 121 + QG2 ILE 100 far 10 99 10 - 4.3-6.5 H ARG 124 + QG2 ILE 100 far 3 63 5 - 3.1-7.4 H VAL 104 + QG2 ILE 400 far 0 99 0 - 8.0-15.6 H GLY 121 + QG2 ILE 400 far 0 99 0 - 8.5-16.3 H ALA 115 + QG2 ILE 100 far 0 65 0 - 8.7-11.5 H ARG 124 + QG2 ILE 400 far 0 63 0 - 9.0-18.9 H ALA 115 + QG2 ILE 400 far 0 65 0 - 9.2-14.1 Violated in 9 structures by 0.18 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 4.15 A increased from 3.91 A): 1 out of 8 assignments used, quality = 0.85: H GLN 101 + QG2 ILE 100 OK 85 95 90 100 3.7-4.3 4.4=85, 3494/2.1=72, 3.6/422=69, 231/1674=65...(20) H GLN 59 - QG2 ILE 400 far 0 83 0 - 5.9-9.3 H GLY 127 - QG2 ILE 100 far 0 83 0 - 6.1-13.7 H GLN 59 - QG2 ILE 100 far 0 83 0 - 7.0-13.8 H GLN 101 - QG2 ILE 400 far 0 95 0 - 7.2-15.2 H ALA 116 - QG2 ILE 100 far 0 100 0 - 7.6-10.1 H ALA 116 - QG2 ILE 400 far 0 100 0 - 8.4-13.1 H GLY 127 - QG2 ILE 400 far 0 83 0 - 9.4-24.3 Violated in 3 structures by 0.02 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.27: QD2 LEU 62 + QB ALA 415 OK 27 100 28 99 3.0-6.1 8215/145=73, 8208/4.7=54, 977/3.6=51, 8218/839=43...(15) QD2 LEU 62 - QB ALA 115 far 15 100 15 - 2.9-7.6 Violated in 14 structures by 0.65 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 4.21 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.60: QD1 LEU 96 + QB ALA 115 OK 60 81 88 85 2.0-4.7 3320=51, 165/1688=30, 182/178=20, 3591/1681=13...(10) QD1 LEU 96 - QB ALA 415 far 0 81 0 - 4.9-6.6 Violated in 2 structures by 0.05 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 89 + QB ALA 415 far 3 65 5 - 1.8-8.4 QD2 LEU 89 + QB ALA 115 far 0 65 0 - 3.0-7.7 QD1 LEU 65 + QB ALA 415 far 0 97 0 - 5.2-8.5 QD1 LEU 65 + QB ALA 115 far 0 97 0 - 5.2-8.9 QD1 LEU 87 + QB ALA 415 far 0 71 0 - 8.8-13.9 Violated in 19 structures by 2.08 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.36 A increased from 3.16 A): 2 out of 18 assignments used, quality = 0.59: QD2 LEU 118 + QB ALA 115 OK 44 81 58 96 2.1-5.1 3937/2.1=36, ~3942=32, ~3913=21, ~3888=20...(21) QQG VAL 104 + QB ALA 115 OK 26 78 90 37 1.5-3.0 3591/1679=21, 3580/1688=12, 3595/1685=5, 1.9/1684=3 QD2 LEU 118 - QB ALA 415 far 2 81 3 - 2.9-6.4 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 4.1-7.8 QQG VAL 104 - QB ALA 415 far 0 78 0 - 4.2-6.0 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 4.7-7.6 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 5.0-9.5 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.1-8.7 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.4-8.8 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 5.5-8.3 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 6.0-9.4 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 6.2-10.0 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 6.6-11.1 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 7.2-10.5 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 7.9-11.3 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 8.9-14.3 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 9.5-12.9 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 4.53 A increased from 3.62 A): 1 out of 14 assignments used, quality = 0.87: HG3 PRO 109 + QB ALA 115 OK 87 100 88 100 2.2-4.9 2.3/3686=81, 3887/2.1=66, 2.3/3674=51, 2.3/3671=51...(18) HG3 PRO 109 - QB ALA 415 far 5 100 5 - 3.1-7.9 HG LEU 89 - QB ALA 415 far 4 89 5 - 4.0-9.4 HG LEU 89 - QB ALA 115 far 2 89 3 - 4.2-9.5 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 4.8-11.3 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 5.7-9.3 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 7.2-10.8 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.5-10.3 HB2 ARG 108 - QB ALA 415 far 0 92 0 - 8.2-13.2 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.5-12.0 HG3 ARG 123 - QB ALA 415 far 0 100 0 - 8.7-16.1 HB2 LEU 86 - QB ALA 415 far 0 90 0 - 9.0-16.1 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 9.2-13.5 HG3 ARG 103 - QB ALA 415 far 0 100 0 - 9.4-14.1 Violated in 4 structures by 0.08 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 2 out of 17 assignments used, quality = 0.45: HB3 GLU 113 + QB ALA 415 OK 28 99 40 70 1.5-10.8 1283/2.9=26, 3.0/3840=17, 4.0/1270=16, 3888/2.1=12...(9) HB2 LEU 93 + QB ALA 415 OK 24 83 45 65 2.1-7.5 3.0/1684=18, 158/180=16, 3258/3320=15, 171/178=11...(12) HB2 LEU 93 - QB ALA 115 poor 18 83 30 72 1.4-5.9 3.0/1684=27, ~3278=15, 6.9/145=13, 3.1/3253=12...(12) HB3 PRO 109 - QB ALA 115 far 9 73 13 - 2.7-6.0 HG LEU 118 - QB ALA 115 far 9 73 13 - 3.5-5.7 HB3 PRO 112 - QB ALA 415 far 2 100 3 - 2.2-9.4 HG LEU 118 - QB ALA 415 far 0 73 0 - 4.2-9.3 HB3 PRO 112 - QB ALA 115 far 0 100 0 - 4.5-7.9 HB3 PRO 109 - QB ALA 415 far 0 73 0 - 4.7-8.3 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 5.3-7.5 QB ALA 61 - QB ALA 115 far 0 89 0 - 5.3-9.8 QB ALA 61 - QB ALA 415 far 0 89 0 - 5.6-7.8 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 6.5-9.6 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.2-10.7 HB3 ARG 103 - QB ALA 415 far 0 99 0 - 9.0-12.3 HB3 GLU 125 - QB ALA 415 far 0 71 0 - 9.3-20.0 HG LEU 122 - QB ALA 415 far 0 73 0 - 9.8-14.3 Violated in 4 structures by 0.11 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 2 out of 15 assignments used, quality = 0.59: HG LEU 93 + QB ALA 115 OK 43 100 63 69 1.1-5.9 ~3278=21, 2.1/3253=16, ~3293=15, 2.1/3252=14...(9) HG LEU 93 + QB ALA 415 OK 29 100 50 57 1.0-6.8 3265/3320=19, 3.0/1683=19, ~3299=9, 2.1/3252=8...(9) HB2 PRO 109 - QB ALA 115 poor 20 100 20 - 3.1-6.4 HB2 GLU 113 - QB ALA 415 poor 15 78 28 69 2.5-10.9 1.8/1683=29, 3.0/3840=17, 4.0/1270=16, ~1283=16...(8) HB VAL 104 - QB ALA 115 poor 14 60 23 - 2.4-5.3 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 4.0-9.1 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.5-7.3 HB VAL 104 - QB ALA 415 far 0 60 0 - 5.8-9.0 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 6.0-10.0 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 7.4-14.4 QB ARG 123 - QB ALA 415 far 0 81 0 - 7.9-14.7 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.6-11.0 HB3 PRO 98 - QB ALA 115 far 0 99 0 - 8.7-12.3 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 8.8-11.4 HB2 ARG 103 - QB ALA 415 far 0 100 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 1 out of 19 assignments used, quality = 0.24: QB GLU 114 + QB ALA 115 OK 24 100 25 95 3.1-4.7 1282/2.9=54, 5.0=32, ~3865=21, ~1281=21...(15) HG2 PRO 109 - QB ALA 115 far 14 97 15 - 2.6-5.5 HB2 LEU 118 - QB ALA 115 far 12 100 13 - 2.7-4.6 QB GLU 114 - QB ALA 415 far 10 100 10 - 3.3-6.9 HB2 PRO 112 - QB ALA 415 far 4 85 5 - 3.5-9.6 QB GLN 59 - QB ALA 115 far 2 99 3 - 3.6-10.8 HG2 PRO 109 - QB ALA 415 far 2 97 3 - 3.3-8.7 QB GLN 59 - QB ALA 415 far 0 99 0 - 4.1-7.7 QB GLN 105 - QB ALA 115 far 0 78 0 - 4.2-6.9 HB2 LEU 118 - QB ALA 415 far 0 100 0 - 4.4-8.8 HB2 PRO 112 - QB ALA 115 far 0 85 0 - 4.6-7.6 QG GLU 90 - QB ALA 415 far 0 76 0 - 5.6-12.8 QB GLN 105 - QB ALA 415 far 0 78 0 - 6.3-9.8 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 6.8-10.3 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 7.4-14.8 QG GLU 90 - QB ALA 115 far 0 76 0 - 7.7-11.0 QB GLU 85 - QB ALA 415 far 0 99 0 - 9.1-14.3 QB GLU 85 - QB ALA 115 far 0 99 0 - 9.2-13.9 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 9.5-11.7 Violated in 18 structures by 0.68 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 109 + QB ALA 115 far 12 93 13 - 4.0-6.7 HD2 PRO 109 + QB ALA 415 far 0 93 0 - 4.6-9.7 Violated in 19 structures by 1.11 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 4.53 A increased from 3.62 A): 3 out of 8 assignments used, quality = 0.98: QD PHE 92 + QB ALA 115 OK 97 100 98 100 1.7-4.4 145=98, 2.2/1688=66, 3.8/178=30, 965/3.6=17...(17) HE22 GLN 59 + QB ALA 115 OK 26 99 50 54 1.9-9.7 167/839=28, 3353/1679=20, 3579/1681=5, 3289/3253=4...(8) QD PHE 92 + QB ALA 415 OK 24 100 35 68 3.1-6.3 147/1678=25, 2.2/1688=19, 6.9/1683=10, 3284/1684=7...(14) HE22 GLN 59 - QB ALA 415 poor 16 99 23 74 3.4-6.2 856/4.7=52, 3892/4.9=23, 167/3.6=19, 3353/3320=8 H LEU 96 - QB ALA 115 far 0 95 0 - 5.2-9.3 HE22 GLN 107 - QB ALA 115 far 0 78 0 - 5.3-7.6 H LEU 96 - QB ALA 415 far 0 95 0 - 6.6-10.3 HE22 GLN 107 - QB ALA 415 far 0 78 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.94 A increased from 3.71 A): 2 out of 4 assignments used, quality = 0.98: QE PHE 92 + QB ALA 115 OK 97 100 98 99 1.5-4.0 2.2/145=82, 180=61, 165/1679=31, 162/4.6=29...(17) QE PHE 92 + QB ALA 415 OK 27 100 40 68 2.1-7.1 180=18, 166/1678=17, 964/3.6=12, 162/4.7=11...(13) QD PHE 50 - QB ALA 415 far 0 71 0 - 8.1-11.0 QD PHE 50 - QB ALA 115 far 0 71 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 4.73 A increased from 3.99 A): 3 out of 8 assignments used, quality = 0.99: H LEU 118 + QB ALA 115 OK 86 92 95 99 3.9-4.7 586/2.1=86, 574/1295=49, 4.8/1681=38, 1304/6.2=37...(11) H GLU 114 + QB ALA 115 OK 84 97 88 100 3.4-4.9 3.4/1685=80, 534/2.9=67, 5.7=56, 1276/6.2=39...(13) H GLU 114 + QB ALA 415 OK 43 97 53 85 2.2-8.1 535/1270=33, 4.2/1683=27, 4.9/3840=24, 534/2.9=12...(14) H LEU 118 - QB ALA 415 lone 3 92 23 13 3.1-9.3 574/1295=8, 7.7/1691=5 H ALA 61 - QB ALA 115 far 0 60 0 - 5.8-12.0 H ALA 61 - QB ALA 415 far 0 60 0 - 6.9-9.3 H ARG 123 - QB ALA 115 far 0 93 0 - 8.2-10.8 H ARG 123 - QB ALA 415 far 0 93 0 - 9.4-15.1 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 ALA 115 - QB ALA 415 far 17 99 18 - 2.4-5.8 H VAL 104 - QB ALA 115 far 0 97 0 - 4.6-7.2 H GLY 121 - QB ALA 415 far 0 97 0 - 6.4-12.9 H GLY 121 - QB ALA 115 far 0 97 0 - 6.5-8.2 H VAL 104 - QB ALA 415 far 0 97 0 - 8.0-10.1 H GLY 128 - QB ALA 115 far 0 92 0 - 8.5-19.7 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 2 out of 8 assignments used, quality = 0.99: H ALA 116 + QB ALA 115 OK 99 100 100 99 1.8-2.8 3.6=86, 630/2.9=54, 533/1295=28, 1662/4.6=27...(15) H ALA 116 + QB ALA 415 OK 20 100 48 43 1.5-7.2 982=16, 630/1690=8, 964/180=5, ~1285=5...(11) H GLN 59 - QB ALA 115 far 2 95 3 - 3.3-10.5 H GLN 59 - QB ALA 415 far 0 95 0 - 4.9-6.9 H LEU 89 - QB ALA 415 far 0 100 0 - 4.9-11.5 H GLN 101 - QB ALA 115 far 0 99 0 - 5.5-8.6 H LEU 89 - QB ALA 115 far 0 100 0 - 6.2-10.5 H GLN 101 - QB ALA 415 far 0 99 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 5.50 A increased from 4.96 A): 3 out of 6 assignments used, quality = 0.91: H GLU 113 + QB ALA 115 OK 60 99 60 100 3.1-6.4 536/5.7=62, 564/2.9=58, 6.3/1685=53, 544/3.6=45...(16) H GLU 113 + QB ALA 415 OK 54 99 55 98 3.3-8.9 1270=56, 4.0/1683=34, 564/2.9=32, 4.9/3840=32...(19) H GLY 110 + QB ALA 115 OK 52 90 58 100 3.3-6.7 4.0/3686=80, 5.0/1682=61, 540/2.9=54, 5.6/3674=46...(16) H GLY 110 - QB ALA 415 far 5 90 5 - 2.8-8.5 H VAL 88 - QB ALA 415 far 0 71 0 - 7.8-13.0 H VAL 88 - QB ALA 115 far 0 71 0 - 8.3-12.1 Violated in 1 structures by 0.01 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 4.77 A increased from 3.81 A): 1 out of 17 assignments used, quality = 0.97: H ALA 116 + QB ALA 117 OK 97 100 98 100 4.0-4.7 533/1695=95, 1662/4.5=57, 5.8=56, ~1624=49...(13) H ALA 116 - QB ALA 417 far 2 100 3 - 4.8-8.9 H GLN 101 - QB ALA 417 far 2 93 3 - 3.6-16.9 H GLY 127 - QB ALA 117 far 2 81 3 - 4.5-17.2 H GLN 59 - QB ALA 363 far 0 45 0 - 5.9-11.8 H GLN 59 - QB ALA 63 far 0 45 0 - 6.0-9.0 H GLN 59 - QB ALA 417 far 0 81 0 - 6.5-8.8 H LEU 68 - QB ALA 363 far 0 64 0 - 6.7-14.5 H LEU 89 - QB ALA 363 far 0 64 0 - 6.9-11.2 H LEU 68 - QB ALA 63 far 0 64 0 - 6.9-10.1 H LEU 89 - QB ALA 63 far 0 64 0 - 7.0-11.6 H ALA 116 - QB ALA 363 far 0 63 0 - 7.0-12.1 H GLN 59 - QB ALA 117 far 0 81 0 - 7.9-11.0 H GLY 127 - QB ALA 363 far 0 45 0 - 8.3-28.3 H ALA 116 - QB ALA 63 far 0 63 0 - 8.6-13.2 H LEU 89 - QB ALA 117 far 0 100 0 - 8.8-14.6 H GLN 101 - QB ALA 117 far 0 93 0 - 9.7-11.4 Violated in 4 structures by 0.03 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 3.14 A increased from 2.96 A): 1 out of 13 assignments used, quality = 0.97: H LEU 118 + QB ALA 117 OK 97 97 100 99 1.8-3.1 1304=94, 574/1695=61, 1303/5.8=15, 3916/5.8=15...(12) H GLU 114 - QB ALA 417 far 0 93 0 - 3.5-8.8 H GLU 114 - QB ALA 117 far 0 93 0 - 3.6-6.5 H LEU 118 - QB ALA 417 far 0 97 0 - 4.5-10.7 H GLU 114 - QB ALA 363 far 0 55 0 - 7.9-13.1 H GLU 85 - QB ALA 63 far 0 31 0 - 7.9-15.5 H GLU 85 - QB ALA 363 far 0 31 0 - 8.1-15.9 H LEU 118 - QB ALA 363 far 0 59 0 - 8.5-15.7 H GLN 82 - QB ALA 363 far 0 62 0 - 8.5-19.9 HE21 GLN 71 - QB ALA 363 far 0 46 0 - 8.8-18.4 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 9.3-14.3 H GLU 114 - QB ALA 63 far 0 55 0 - 9.9-13.1 H GLN 82 - QB ALA 63 far 0 62 0 - 10.0-19.7 Violated in 2 structures by 0.00 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 13 assignments used, quality = 0.96: H ALA 117 + QB ALA 117 OK 96 100 100 97 2.1-2.3 1296=91, 574/1694=34, 1294/4.5=18, 533/1693=15...(7) H ALA 61 - QB ALA 363 far 0 40 0 - 2.9-9.4 H ALA 61 - QB ALA 63 far 0 40 0 - 4.2-5.5 H ALA 117 - QB ALA 417 far 0 100 0 - 5.6-8.6 H ALA 117 - QB ALA 363 far 0 63 0 - 6.5-14.3 H GLY 94 - QB ALA 63 far 0 59 0 - 7.0-14.8 H GLU 90 - QB ALA 63 far 0 49 0 - 7.1-13.7 H GLY 94 - QB ALA 117 far 0 97 0 - 7.9-12.2 H ALA 61 - QB ALA 417 far 0 73 0 - 8.4-12.0 H GLU 90 - QB ALA 363 far 0 49 0 - 8.8-12.3 H GLY 94 - QB ALA 417 far 0 97 0 - 9.3-13.5 H GLY 94 - QB ALA 363 far 0 59 0 - 9.4-12.4 H ALA 117 - QB ALA 63 far 0 63 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 0 out of 35 assignments used, quality = 0.00: HA GLU 113 + QB ALA 117 poor 18 49 38 - 3.3-7.0 HA VAL 104 + QB ALA 417 poor 11 48 23 - 3.4-14.6 QA GLY 128 + QB ALA 117 far 3 43 8 - 3.0-17.7 HA GLU 113 + QB ALA 417 far 1 49 3 - 3.5-9.9 HA ARG 48 + QB ALA 363 far 0 87 0 - 4.9-16.1 HA GLU 113 + QB ALA 363 far 0 87 0 - 5.0-10.7 HA2 GLY 110 + QB ALA 417 far 0 64 0 - 5.1-12.5 HA VAL 104 + QB ALA 117 far 0 48 0 - 5.9-7.0 HD3 PRO 58 + QB ALA 417 far 0 64 0 - 6.0-10.2 QA GLY 128 + QB ALA 363 far 0 78 0 - 6.3-27.1 HA ARG 66 + QB ALA 63 far 0 90 0 - 6.7-8.3 HD3 PRO 112 + QB ALA 117 far 0 59 0 - 6.7-11.1 QA GLY 128 + QB ALA 417 far 0 43 0 - 6.8-24.3 HA GLU 81 + QB ALA 363 far 0 89 0 - 7.0-17.8 HD2 PRO 126 + QB ALA 117 far 0 62 0 - 7.0-15.6 HA3 GLY 94 + QB ALA 363 far 0 63 0 - 7.1-14.1 HA2 GLY 110 + QB ALA 117 far 0 64 0 - 7.2-10.8 HA ARG 66 + QB ALA 363 far 0 90 0 - 7.2-11.3 HA GLU 113 + QB ALA 63 far 0 87 0 - 7.3-11.0 HD3 PRO 112 + QB ALA 417 far 0 59 0 - 7.3-12.5 HD3 PRO 58 + QB ALA 363 far 0 100 0 - 7.5-14.2 HA GLU 81 + QB ALA 63 far 0 89 0 - 7.5-17.6 HD2 PRO 97 + QB ALA 63 far 0 100 0 - 7.8-18.8 HA3 GLY 94 + QB ALA 63 far 0 63 0 - 7.9-16.9 HD2 PRO 97 + QB ALA 417 far 0 64 0 - 8.0-17.4 HD3 PRO 98 + QB ALA 417 far 0 48 0 - 8.2-20.9 HD3 PRO 58 + QB ALA 117 far 0 64 0 - 8.2-12.3 HD3 PRO 112 + QB ALA 363 far 0 97 0 - 8.2-13.1 HA3 GLY 94 + QB ALA 117 far 0 33 0 - 8.4-14.3 HD2 PRO 126 + QB ALA 363 far 0 99 0 - 8.6-26.0 HD3 PRO 112 + QB ALA 63 far 0 97 0 - 9.0-13.6 HD3 PRO 58 + QB ALA 63 far 0 100 0 - 9.1-10.9 HA ARG 48 + QB ALA 63 far 0 87 0 - 9.2-13.2 HA LYS 80 + QB ALA 363 far 0 68 0 - 9.6-19.9 HA LYS 80 + QB ALA 63 far 0 68 0 - 9.9-20.1 Violated in 11 structures by 0.26 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 3.16 A increased from 2.97 A): 1 out of 13 assignments used, quality = 0.89: H GLN 64 + QB ALA 63 OK 89 99 90 100 2.3-3.4 911=98, 179/900=54, 2339/2326=28, 3.0/2062=21...(13) H LEU 62 - QB ALA 363 far 5 92 5 - 2.5-8.5 H GLN 64 - QB ALA 363 far 2 99 3 - 3.3-9.8 H LEU 62 - QB ALA 63 far 0 92 0 - 4.2-5.0 H LEU 62 - QB ALA 417 far 0 54 0 - 7.8-11.9 H LEU 93 - QB ALA 63 far 0 100 0 - 7.9-13.0 HE1 HIS 51 - QB ALA 363 far 0 76 0 - 8.1-20.5 H LEU 93 - QB ALA 117 far 0 64 0 - 8.5-11.3 H LEU 93 - QB ALA 417 far 0 64 0 - 8.8-11.8 H GLN 64 - QB ALA 417 far 0 62 0 - 9.2-15.7 H LEU 45 - QB ALA 363 far 0 73 0 - 9.3-18.6 H LEU 93 - QB ALA 363 far 0 100 0 - 9.8-11.8 H LEU 62 - QB ALA 117 far 0 54 0 - 9.9-12.8 Violated in 2 structures by 0.04 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 5.00 A increased from 4.00 A): 1 out of 5 assignments used, quality = 0.75: H LEU 65 + QB ALA 63 OK 75 81 93 100 4.1-5.4 181/911=91, 934=67, 202/2.9=61, 5.3/2321=52...(19) H LEU 65 - QB ALA 363 poor 13 81 50 32 2.8-9.8 934=13, 2400/7.8=9, 2408/7.8=8, 205/2.1=2 H ARG 66 - QB ALA 63 far 2 68 3 - 5.0-6.9 H ARG 66 - QB ALA 363 far 0 68 0 - 5.4-10.2 HE ARG 44 - QB ALA 63 far 0 89 0 - 9.8-17.9 Violated in 3 structures by 0.04 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 15 assignments used, quality = 0.84: H ALA 63 + QB ALA 63 OK 66 73 100 89 2.1-2.5 2.9=73, 180/911=29, 202/934=10, ~900=9...(9) H ALA 117 + QB ALA 117 OK 54 61 100 89 2.1-2.3 2.9=73, 574/3.6=30, 1294/4.5=19, 533/5.8=9...(7) H ALA 63 - QB ALA 363 far 0 73 0 - 3.7-8.4 H HIS 51 - QB ALA 363 far 0 65 0 - 4.0-17.1 H ALA 117 - QB ALA 417 far 0 61 0 - 5.6-8.6 H ALA 117 - QB ALA 363 far 0 99 0 - 6.5-14.3 H ALA 63 - QB ALA 417 far 0 40 0 - 6.8-14.4 H GLY 94 - QB ALA 63 far 0 76 0 - 7.0-14.8 H GLU 90 - QB ALA 63 far 0 100 0 - 7.1-13.7 H GLY 94 - QB ALA 117 far 0 41 0 - 7.9-12.2 H HIS 51 - QB ALA 63 far 0 65 0 - 8.7-10.7 H GLU 90 - QB ALA 363 far 0 100 0 - 8.8-12.3 H GLY 94 - QB ALA 417 far 0 41 0 - 9.3-13.5 H GLY 94 - QB ALA 363 far 0 76 0 - 9.4-12.4 H ALA 117 - QB ALA 63 far 0 99 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 1705 from c13no.peaks (7.32, 1.43, 19.52 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 1706 from c13no.peaks (7.39, 1.43, 19.52 ppm; 4.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.5-3.0 817=97, 153/2.9=49, 3.0/2106=42, 4.1/8150=36...(10) H HIS 51 - QB ALA 55 far 0 99 0 - 8.3-10.3 H HIS 51 - QB ALA 355 far 0 99 0 - 9.3-18.2 H THR 56 - QB ALA 355 far 0 100 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 1 out of 6 assignments used, quality = 0.81: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.1-2.4 2.9=100 H GLU 54 - QB ALA 55 far 0 90 0 - 4.1-4.7 H GLU 53 - QB ALA 55 far 0 65 0 - 5.0-6.2 H GLU 54 - QB ALA 355 far 0 90 0 - 6.7-18.5 H GLU 53 - QB ALA 355 far 0 65 0 - 7.6-16.7 H ALA 55 - QB ALA 355 far 0 81 0 - 9.0-16.3 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.99 A increased from 3.54 A): 1 out of 7 assignments used, quality = 0.74: HB2 GLU 53 + QB ALA 55 OK 74 97 95 80 2.9-4.1 2096/1707=40, ~810=34, 2082/5.2=19, 2097/5.8=14...(8) HB3 PRO 126 - QB ALA 355 far 4 87 5 - 3.6-22.0 HB3 PRO 98 - QB ALA 55 far 0 71 0 - 4.8-26.3 QB ARG 123 - QB ALA 355 far 0 97 0 - 6.4-12.0 HB3 GLU 125 - QB ALA 355 far 0 63 0 - 7.3-17.5 HB3 GLN 101 - QB ALA 55 far 0 95 0 - 7.4-23.3 HB2 GLU 53 - QB ALA 355 far 0 97 0 - 8.9-17.3 Violated in 4 structures by 0.01 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 0 out of 4 assignments used, quality = 0.00: QG GLU 53 + QB ALA 55 far 0 99 0 - 4.1-5.3 HB2 GLU 60 + QB ALA 55 far 0 85 0 - 5.8-8.6 QG GLU 53 + QB ALA 355 far 0 99 0 - 7.3-15.6 HB2 GLU 60 + QB ALA 355 far 0 85 0 - 8.9-14.1 Violated in 20 structures by 1.26 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 65 - QB ALA 395 poor 19 99 25 78 3.3-6.6 281/278=48, 272/267=34, 2014/1714=17, 3229/3232=10...(8) QD2 LEU 65 - QB ALA 95 far 17 99 18 - 3.7-6.9 HG2 ARG 44 - QB ALA 95 far 0 95 0 - 6.9-14.0 HG2 ARG 44 - QB ALA 395 far 0 95 0 - 7.7-14.7 Violated in 15 structures by 0.67 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 + QB ALA 395 far 0 98 0 - 4.1-7.1 QD1 LEU 65 + QB ALA 95 far 0 98 0 - 4.3-6.8 QD2 LEU 89 + QB ALA 395 far 0 71 0 - 4.9-12.0 QD2 LEU 89 + QB ALA 95 far 0 71 0 - 7.4-9.8 QD1 LEU 87 + QB ALA 395 far 0 76 0 - 9.9-13.9 Violated in 19 structures by 1.17 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.98: QB TYR 52 + QB ALA 395 OK 98 100 100 98 2.4-3.7 2059=69, 2.1/246=50, 791/1727=39, 2.5/1717=31...(13) QB TYR 52 - QB ALA 95 far 0 100 0 - 4.5-8.7 HB2 ASP 120 - QB ALA 395 far 0 92 0 - 9.1-15.0 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 9.4-12.9 Violated in 1 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 5.50 A increased from 4.71 A): 1 out of 4 assignments used, quality = 0.79: HB2 PHE 50 + QB ALA 395 OK 79 97 83 99 2.6-6.2 2.5/278=78, 2012=65, 4.4/1723=55, 2014/1711=50...(8) HB2 PHE 50 - QB ALA 95 poor 15 97 28 55 4.8-8.9 2.5/1722=20, 4.4/1723=18, 2014/8169=14, 2012=12 HB2 PHE 47 - QB ALA 395 far 0 100 0 - 7.9-10.8 HB2 PHE 47 - QB ALA 95 far 0 100 0 - 8.6-11.6 Violated in 2 structures by 0.05 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.91 A increased from 4.36 A): 2 out of 15 assignments used, quality = 0.99: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 3.8-4.9 4.9=100 HA3 GLY 94 + QB ALA 395 OK 47 98 53 91 1.3-10.3 5.3/3274=48, 5.9/8171=41, 2.9/1177=26, 3.4/8163=16...(13) HD2 PRO 97 - QB ALA 95 far 14 81 18 - 4.5-6.2 HD3 PRO 58 - QB ALA 95 far 0 87 0 - 5.3-11.8 HA LEU 62 - QB ALA 395 far 0 90 0 - 5.4-8.6 HA LEU 62 - QB ALA 95 far 0 90 0 - 5.8-9.3 HD3 PRO 58 - QB ALA 395 far 0 87 0 - 6.3-7.9 HD3 PRO 112 - QB ALA 395 far 0 98 0 - 6.7-14.4 HA GLU 113 - QB ALA 95 far 0 100 0 - 6.8-11.7 HD2 PRO 97 - QB ALA 395 far 0 81 0 - 7.0-10.2 HA GLU 113 - QB ALA 395 far 0 100 0 - 8.4-12.4 HA ARG 66 - QB ALA 395 far 0 100 0 - 8.8-12.9 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 8.8-14.5 HA ARG 66 - QB ALA 95 far 0 100 0 - 9.9-12.8 HA VAL 104 - QB ALA 95 far 0 100 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 4.50 A increased from 3.60 A): 2 out of 5 assignments used, quality = 0.63: HA PHE 92 + QB ALA 95 OK 50 63 85 94 1.9-5.6 3232=39, 3241/2.9=38, 5.6/160=30, 3.0/1728=26...(13) HA PHE 92 + QB ALA 395 OK 25 63 45 89 3.7-10.0 5.3/3274=40, 6.1/8171=32, 3.0/1728=21, 3232=20...(17) HA GLU 90 - QB ALA 395 far 2 89 3 - 4.1-12.9 HA GLU 90 - QB ALA 95 far 0 89 0 - 6.9-9.9 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.6-11.4 Violated in 1 structures by 0.05 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 5.06 A increased from 4.26 A): 1 out of 11 assignments used, quality = 0.68: HA TYR 52 + QB ALA 395 OK 68 73 93 100 3.2-5.1 2.5/1713=94, 2.9/1727=76, 3.7/246=68, 2071/267=34...(6) HA TYR 52 - QB ALA 95 poor 12 73 50 32 3.9-10.9 ~1114=17, 2071/267=11, 2070/1722=7 HA PHE 50 - QB ALA 395 far 7 90 8 - 4.6-7.0 HA PHE 50 - QB ALA 95 far 2 90 3 - 5.2-11.3 HA GLN 64 - QB ALA 95 far 0 100 0 - 6.3-13.7 HA ALA 63 - QB ALA 95 far 0 73 0 - 6.6-13.3 HA GLN 64 - QB ALA 395 far 0 100 0 - 7.1-11.6 HD2 PRO 112 - QB ALA 395 far 0 99 0 - 8.0-13.6 HA ALA 63 - QB ALA 395 far 0 73 0 - 8.5-12.1 HA ALA 102 - QB ALA 95 far 0 99 0 - 8.7-12.6 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 9.1-14.6 Violated in 1 structures by 0.00 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 + QB ALA 395 far 5 100 5 - 3.6-5.3 HA HIS 51 + QB ALA 95 far 0 100 0 - 5.8-10.0 Violated in 19 structures by 0.72 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.86 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.93: HE22 GLN 91 + QB ALA 95 OK 93 99 95 99 2.7-5.0 1.7/1720=95, 1162=51, ~416=49, 6.7/1728=15...(6) HE22 GLN 91 - QB ALA 395 poor 18 99 48 38 1.7-8.2 6.7/1728=12, 1162=12, 1.7/1064=8, 3.5/3310=7 Violated in 2 structures by 0.01 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 0 out of 6 assignments used, quality = 0.00: HE21 GLN 91 - QB ALA 95 poor 17 65 35 74 3.5-5.6 1.7/1719=45, 416/2.1=26, 1064=15, 6.7/1728=10...(6) HE21 GLN 91 - QB ALA 395 poor 16 65 25 - 1.6-8.1 HE22 GLN 101 - QB ALA 95 far 5 93 5 - 3.7-7.2 HE22 GLN 101 - QB ALA 395 far 0 93 0 - 6.4-10.2 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 7.0-10.9 HE22 GLN 105 - QB ALA 395 far 0 100 0 - 8.2-12.7 Violated in 5 structures by 0.12 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.89: H LEU 96 + QB ALA 95 OK 89 98 93 99 2.1-3.6 3.6=89, 445/1111=57, 1188/5.7=21, 1186/5.7=21...(9) QD PHE 92 - QB ALA 95 poor 15 68 35 64 2.8-5.1 2.2/160=28, 3.7/1716=21, 4.5/1728=11, 2.4/3235=8...(9) H LEU 96 - QB ALA 395 far 0 98 0 - 4.5-7.5 QD PHE 92 - QB ALA 395 far 0 68 0 - 4.6-7.4 HE22 GLN 59 - QB ALA 395 far 0 57 0 - 5.4-8.1 HE22 GLN 59 - QB ALA 95 far 0 57 0 - 5.7-10.4 Violated in 1 structures by 0.01 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.88 A increased from 3.27 A): 2 out of 6 assignments used, quality = 0.86: QD PHE 50 + QB ALA 395 OK 83 100 85 97 2.8-4.3 278=80, 2.2/1723=48, 281/8169=30, 2.5/1714=29...(9) QD PHE 50 + QB ALA 95 OK 21 100 50 42 3.1-7.9 278=18, 2.2/1723=16, 2403/8169=7, 2.5/1714=5...(6) QE PHE 92 - QB ALA 95 far 2 78 3 - 2.9-5.8 HD2 HIS 51 - QB ALA 395 far 0 97 0 - 5.5-8.4 QE PHE 92 - QB ALA 395 far 0 78 0 - 5.5-7.4 HD2 HIS 51 - QB ALA 95 far 0 97 0 - 5.8-13.1 Violated in 1 structures by 0.00 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 4.10 A increased from 3.86 A): 2 out of 2 assignments used, quality = 0.83: QE PHE 50 + QB ALA 395 OK 77 89 90 97 1.8-4.5 267=67, 2.2/278=62, 262/2059=36, 4.4/1714=26...(8) QE PHE 50 + QB ALA 95 OK 25 89 50 56 1.4-8.2 84/3232=21, 267=21, 2.2/1722=15, 4.4/1714=5...(8) Violated in 0 structures by 0.00 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 12 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.8 2.9=100 HE21 GLN 64 - QB ALA 95 poor 15 73 20 - 2.6-14.2 H ALA 95 - QB ALA 395 far 5 93 5 - 2.6-7.6 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 4.1-8.2 H GLY 57 - QB ALA 95 far 0 96 0 - 4.4-13.9 HE21 GLN 64 - QB ALA 395 far 0 73 0 - 4.5-10.8 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 4.7-10.3 HE21 GLN 59 - QB ALA 395 far 0 97 0 - 5.4-7.9 H GLY 57 - QB ALA 395 far 0 96 0 - 5.6-8.9 HE21 GLN 101 - QB ALA 395 far 0 99 0 - 6.7-10.1 H PHE 47 - QB ALA 95 far 0 78 0 - 8.4-12.7 H PHE 47 - QB ALA 395 far 0 78 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.07 A): 2 out of 8 assignments used, quality = 0.97: H GLY 94 + QB ALA 95 OK 95 99 98 98 3.4-4.2 431/1111=75, 1177=53, 434/2.1=35, 435/3232=27...(15) H GLY 94 + QB ALA 395 OK 47 99 50 95 1.7-8.9 3.6/3274=50, 4.6/8171=38, 1177=27, 3368/4.8=25...(19) H ALA 61 - QB ALA 95 poor 19 81 50 47 2.3-10.2 5.0/8172=34, 2.9/3310=8, 130/160=4, 4.5/1726=4...(6) H GLU 90 - QB ALA 395 far 0 81 0 - 4.4-11.8 H ALA 61 - QB ALA 395 far 0 81 0 - 4.7-7.3 H GLU 90 - QB ALA 95 far 0 81 0 - 6.3-9.7 H ALA 117 - QB ALA 95 far 0 99 0 - 8.8-11.3 H ALA 117 - QB ALA 395 far 0 99 0 - 9.4-12.3 Violated in 1 structures by 0.02 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 5.50 A increased from 4.90 A): 3 out of 8 assignments used, quality = 0.83: H LEU 93 + QB ALA 95 OK 60 96 63 100 4.7-6.1 422/5.8=61, 439/2.9=53, 3.6/1716=53, 3305/4.9=52...(17) H LEU 93 + QB ALA 395 OK 48 96 50 100 2.1-9.4 2.9/3274=89, 4.0/8171=75, 3357/5.5=30, 422/1177=27...(21) H LEU 62 + QB ALA 95 OK 21 68 50 60 3.8-9.3 8.3/8172=28, 187/160=12, 3.6/3310=11, 3242/3232=9...(9) H GLN 64 - QB ALA 95 poor 17 89 43 44 4.5-12.0 80/8165=28, 7.7/8169=10, 80/1722=10, 8.4/3310=4 H LEU 62 - QB ALA 395 poor 11 68 30 54 4.7-7.5 3.6/3310=24, 187/160=22, 2407/1711=14, 419/1728=5 H GLN 64 - QB ALA 395 far 0 89 0 - 5.9-9.9 HE1 HIS 51 - QB ALA 95 far 0 96 0 - 7.7-15.1 HE1 HIS 51 - QB ALA 395 far 0 96 0 - 8.1-9.9 Violated in 1 structures by 0.02 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 4.61 A increased from 3.69 A): 1 out of 2 assignments used, quality = 0.92: H TYR 52 + QB ALA 395 OK 92 100 93 100 3.4-5.0 792=99, 791/1713=76, 4.5/246=49, 2.9/1717=49...(8) H TYR 52 - QB ALA 95 far 0 100 0 - 5.5-9.9 Violated in 2 structures by 0.04 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.50 A increased from 5.21 A): 2 out of 2 assignments used, quality = 0.78: H PHE 92 + QB ALA 95 OK 59 98 60 100 4.0-6.4 3.0/1716=57, 430/5.8=51, ~3241=50, 426/1111=45...(17) H PHE 92 + QB ALA 395 OK 47 98 50 95 3.7-9.8 6.4/3274=47, 7.2/8171=38, 3.0/1716=29, 426/1111=24...(15) Violated in 1 structures by 0.02 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 1 out of 11 assignments used, quality = 0.60: HB3 ARG 78 + QG2 VAL 77 OK 60 98 65 94 1.9-5.4 2776/2.1=35, 2.9/2817=35, 1026/4.3=34, 1645/1730=22...(13) HG3 ARG 70 - QG2 VAL 377 far 0 98 0 - 4.5-12.1 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 4.7-11.6 HB3 LYS 80 - QG2 VAL 377 far 0 81 0 - 4.8-16.1 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 6.6-10.3 HB3 ARG 78 - QG2 VAL 377 far 0 98 0 - 7.5-12.3 HB3 LEU 68 - QG2 VAL 77 far 0 100 0 - 9.2-15.3 HB2 ARG 44 - QG2 VAL 377 far 0 89 0 - 9.8-17.1 HB3 LEU 68 - QG2 VAL 377 far 0 100 0 - 9.9-14.9 Violated in 7 structures by 0.47 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 3.70 A increased from 2.96 A): 2 out of 13 assignments used, quality = 0.68: QE MET 83 + QG2 VAL 77 OK 59 73 88 92 1.5-4.3 1018/1737=44, 1025/4.3=44, 1645/1729=40, 1034/2766=25...(10) HG2 ARG 78 + QG2 VAL 77 OK 21 85 25 98 3.2-5.0 2.9/1729=63, 2817=46, 4.9/1738=30, 1.8/2786=30...(15) QB LEU 84 - QG2 VAL 377 far 2 99 3 - 3.8-11.3 QD LYS 80 - QG2 VAL 377 far 0 99 0 - 4.0-15.0 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 4.1-9.6 QE MET 83 - QG2 VAL 377 far 0 73 0 - 4.5-10.0 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 4.7-8.0 HG2 ARG 70 - QG2 VAL 377 far 0 100 0 - 4.8-11.0 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 5.1-11.3 HG2 ARG 78 - QG2 VAL 377 far 0 85 0 - 7.7-14.3 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 7.7-14.1 Violated in 0 structures by 0.00 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 1 out of 10 assignments used, quality = 0.20: QG PRO 75 + QG2 VAL 377 OK 20 99 38 55 1.7-11.2 2.2/1735=38, 3146/2.1=14, 4.8/1741=6, 3286/4.0=4...(6) QB GLU 76 - QG2 VAL 377 poor 7 100 23 31 1.7-10.6 7.1/1735=13, 3.1/1741=8, ~2770=6, ~1007=4...(6) HB2 GLU 81 - QG2 VAL 377 far 2 81 3 - 3.1-16.7 QB ARG 70 - QG2 VAL 377 far 0 93 0 - 4.1-11.3 QB GLN 82 - QG2 VAL 77 far 0 99 0 - 4.2-9.9 QB GLU 76 - QG2 VAL 77 far 0 100 0 - 4.5-5.8 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 4.9-9.5 QG PRO 75 - QG2 VAL 77 far 0 99 0 - 4.9-7.1 QB GLN 82 - QG2 VAL 377 far 0 99 0 - 6.9-14.7 HB2 GLU 81 - QG2 VAL 77 far 0 81 0 - 7.7-12.3 Violated in 7 structures by 1.33 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 8 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 3.5-7.9 HG3 GLU 81 - QG2 VAL 377 far 0 95 0 - 4.8-17.9 HB VAL 77 - QG2 VAL 377 far 0 90 0 - 4.9-9.6 HB2 MET 83 - QG2 VAL 377 far 0 95 0 - 6.2-12.9 HG3 GLU 41 - QG2 VAL 377 far 0 95 0 - 7.3-18.0 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 7.9-13.2 HG3 GLU 41 - QG2 VAL 77 far 0 95 0 - 8.9-17.4 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 70 + QG2 VAL 377 far 0 76 0 - 6.0-12.2 HA CYS 69 + QG2 VAL 377 far 0 71 0 - 6.5-11.6 HD3 ARG 70 + QG2 VAL 77 far 0 76 0 - 6.6-11.7 HA CYS 69 + QG2 VAL 77 far 0 71 0 - 7.0-12.9 Violated in 20 structures by 3.16 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 46 + QG2 VAL 377 far 0 78 0 - 9.6-17.1 Violated in 20 structures by 10.75 A. Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 1 out of 6 assignments used, quality = 0.39: HD2 PRO 75 + QG2 VAL 377 OK 39 99 45 88 1.7-11.6 2.2/1731=72, ~3146=26, 310/1741=14, 4.8/1739=13...(7) HD2 PRO 75 - QG2 VAL 77 far 10 99 10 - 4.1-6.8 HB3 SER 79 - QG2 VAL 77 far 10 97 10 - 4.1-8.7 HA GLN 71 - QG2 VAL 377 far 3 63 5 - 4.3-13.2 HA GLN 71 - QG2 VAL 77 far 2 63 3 - 4.4-11.2 HB3 SER 79 - QG2 VAL 377 far 0 97 0 - 6.6-15.0 Violated in 5 structures by 0.96 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 76 + QG2 VAL 377 far 7 99 8 - 3.5-12.5 HA GLU 76 + QG2 VAL 77 far 0 99 0 - 4.5-6.0 HA3 GLY 39 + QG2 VAL 377 far 0 97 0 - 6.4-17.9 HA3 GLY 39 + QG2 VAL 77 far 0 97 0 - 8.0-15.6 HA LEU 86 + QG2 VAL 77 far 0 97 0 - 8.7-14.6 HA GLU 67 + QG2 VAL 377 far 0 96 0 - 8.8-15.5 Violated in 16 structures by 0.47 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.48 A increased from 3.09 A): 1 out of 2 assignments used, quality = 0.82: H VAL 77 + QG2 VAL 77 OK 82 99 83 100 1.7-3.8 4.0=66, 1016/2.1=60, 2763/2.1=60, 295/1738=41...(20) H VAL 77 - QG2 VAL 377 far 0 99 0 - 3.9-10.3 Violated in 3 structures by 0.05 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 4.09 A increased from 3.45 A): 1 out of 4 assignments used, quality = 0.89: H ARG 78 + QG2 VAL 77 OK 89 93 95 100 1.5-4.2 4.3=87, 2764/2.1=75, 295/1737=67, 1024/2.1=61...(15) H LEU 84 - QG2 VAL 77 far 2 99 3 - 3.7-9.8 H LEU 84 - QG2 VAL 377 far 0 99 0 - 4.8-13.7 H ARG 78 - QG2 VAL 377 far 0 93 0 - 5.6-11.8 Violated in 3 structures by 0.01 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 5.50 A increased from 4.73 A): 2 out of 2 assignments used, quality = 0.67: H ARG 74 + QG2 VAL 77 OK 57 98 78 74 3.3-6.2 1004/2.1=43, 292/6.8=36, 1004=16, 5.9/2694=15 H ARG 74 + QG2 VAL 377 OK 24 98 28 89 4.2-10.4 313/1735=69, 6.1/1731=41, 1004/2.1=22, 292/1741=14...(6) Violated in 1 structures by 0.00 A. Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 5.30 A increased from 4.24 A): 2 out of 2 assignments used, quality = 0.90: H GLU 76 + QG2 VAL 77 OK 85 100 85 100 3.3-5.6 294/1737=91, 1007/2.1=69, 296/4.3=63, 6.8=47...(10) H GLU 76 + QG2 VAL 377 OK 34 100 38 92 2.0-11.1 310/1735=59, 4.8/1731=53, 3.1/1731=24, 2770/2.1=22...(7) Violated in 1 structures by 0.02 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 96 - QD2 LEU 396 far 0 100 0 - 3.6-7.3 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.24 A increased from 3.05 A): 1 out of 12 assignments used, quality = 0.98: HB3 LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.9-3.2 3.1=100 QD1 LEU 93 - QD2 LEU 396 far 4 73 5 - 2.4-8.6 QG2 ILE 100 - QD2 LEU 96 far 0 97 0 - 3.6-5.7 QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 3.9-6.9 HB3 LEU 96 - QD2 LEU 396 far 0 98 0 - 4.4-9.2 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 5.3-8.1 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 6.1-8.4 QG2 ILE 100 - QD2 LEU 396 far 0 97 0 - 6.4-10.6 QD2 LEU 118 - QD2 LEU 396 far 0 100 0 - 6.5-9.7 QG1 VAL 88 - QD2 LEU 396 far 0 100 0 - 6.9-11.5 QD1 LEU 118 - QD2 LEU 396 far 0 81 0 - 7.8-10.9 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.80 A increased from 3.38 A): 1 out of 4 assignments used, quality = 0.95: QG1 VAL 119 + QD2 LEU 96 OK 95 100 95 100 1.6-3.9 3949=100, 3951/2.1=83, 3952/2.1=78, 2.1/1753=67...(11) QG1 VAL 119 - QD2 LEU 396 far 0 100 0 - 4.4-8.1 QG2 VAL 88 - QD2 LEU 396 far 0 92 0 - 8.1-12.6 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 9.4-12.4 Violated in 2 structures by 0.01 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 1 out of 10 assignments used, quality = 0.97: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 4.7-7.4 HG LEU 96 - QD2 LEU 396 far 0 97 0 - 4.8-8.7 QB ALA 61 - QD2 LEU 96 far 0 98 0 - 5.3-9.8 HB3 PRO 112 - QD2 LEU 396 far 0 73 0 - 6.7-12.9 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 6.9-13.6 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 9.1-12.1 HB3 PRO 109 - QD2 LEU 396 far 0 100 0 - 9.3-13.7 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 9.5-13.1 HB2 ARG 124 - QD2 LEU 396 far 0 95 0 - 9.7-19.9 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.70 A increased from 4.17 A): 3 out of 13 assignments used, quality = 0.99: HG3 GLN 101 + QD2 LEU 96 OK 89 99 90 100 1.7-5.0 4092/2.1=79, ~3503=58, ~4096=54, 4090/3.1=53...(32) HB3 PRO 58 + QD2 LEU 396 OK 88 93 95 99 1.2-5.0 2139/3949=56, 2140/1753=55, 2175/167=45, 2173/240=39...(19) HB2 GLN 101 + QD2 LEU 96 OK 52 100 53 100 2.7-6.0 4062/2.1=77, 3.0/1752=60, 4060=57, ~4065=55...(34) HB3 PRO 97 - QD2 LEU 96 poor 19 68 28 - 3.9-6.6 HG3 GLN 101 - QD2 LEU 396 poor 10 99 35 30 3.6-11.2 3.5/1202=16, 1.8/3505=8, 4093/3472=4, 4101/3347=3 HB3 PRO 58 - QD2 LEU 96 far 9 93 10 - 4.6-8.7 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 5.0-8.0 HB2 GLN 101 - QD2 LEU 396 far 0 100 0 - 5.5-12.6 HB3 PRO 97 - QD2 LEU 396 far 0 68 0 - 7.7-12.8 QB GLU 99 - QD2 LEU 396 far 0 92 0 - 9.0-12.7 HB2 GLU 125 - QD2 LEU 396 far 0 100 0 - 9.3-19.8 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 9.5-15.8 QG PRO 126 - QD2 LEU 396 far 0 99 0 - 9.7-20.0 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 5.50 A increased from 4.44 A): 1 out of 10 assignments used, quality = 0.79: HG2 PRO 97 + QD2 LEU 96 OK 79 85 93 100 3.4-6.3 2.3/3327=98, 2.3/3413=90, 1.8/3410=89, 3411=84...(17) QB GLN 107 - QD2 LEU 96 far 0 100 0 - 7.4-10.6 HB VAL 88 - QD2 LEU 396 far 0 83 0 - 7.7-14.4 HG2 PRO 97 - QD2 LEU 396 far 0 85 0 - 7.9-11.3 QG GLU 125 - QD2 LEU 396 far 0 100 0 - 8.2-18.1 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 8.7-14.7 HB2 GLN 64 - QD2 LEU 396 far 0 83 0 - 9.0-12.7 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 9.3-14.1 QB GLN 107 - QD2 LEU 396 far 0 100 0 - 9.4-14.1 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 9.9-14.2 Violated in 3 structures by 0.06 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 5.34 A increased from 4.27 A): 1 out of 4 assignments used, quality = 0.95: QB TYR 52 + QD2 LEU 396 OK 95 100 95 100 3.2-5.4 2060=100, 2.1/252=100, 3.9/240=79, ~251=70...(11) HB2 ASP 120 - QD2 LEU 96 far 6 85 8 - 4.4-9.3 HB2 ASP 120 - QD2 LEU 396 far 4 85 5 - 5.1-14.2 QB TYR 52 - QD2 LEU 96 far 0 100 0 - 7.0-9.1 Violated in 4 structures by 0.03 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 4.41 A increased from 3.71 A): 4 out of 17 assignments used, quality = 0.98: HD3 PRO 58 + QD2 LEU 396 OK 80 97 85 98 2.4-6.1 2156/1753=49, 2161/252=43, 2160/240=40, 3.0/8178=28...(21) HD2 PRO 97 + QD2 LEU 96 OK 79 93 85 100 2.5-4.9 1.8/3327=87, 3413=78, 40/252=70, 2.3/3410=56...(17) HD3 PRO 58 + QD2 LEU 96 OK 42 97 50 86 1.4-10.7 8242/3.1=62, 2162/1189=14, ~927=12, ~914=10...(18) HA3 GLY 94 + QD2 LEU 396 OK 21 90 28 83 2.1-12.4 ~3340=40, ~3330=27, 5.3/3260=15, ~1181=14...(11) HA3 GLY 94 - QD2 LEU 96 far 7 90 8 - 2.1-8.3 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 5.2-8.2 HA GLU 54 - QD2 LEU 396 far 0 65 0 - 5.5-8.8 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 6.4-11.2 HA GLU 54 - QD2 LEU 96 far 0 65 0 - 6.7-15.3 HA GLU 113 - QD2 LEU 396 far 0 99 0 - 6.9-11.8 HD2 PRO 97 - QD2 LEU 396 far 0 93 0 - 7.2-10.3 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 7.5-12.0 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 7.7-14.3 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 8.0-10.7 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.1-14.7 HA VAL 104 - QD2 LEU 396 far 0 99 0 - 9.2-12.3 HA2 GLY 110 - QD2 LEU 396 far 0 92 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.97: HA GLN 101 + QD2 LEU 96 OK 97 99 98 100 1.8-5.0 3500/2.1=95, 3502=82, 3501/3592=70, 3509/3.1=70...(31) HA GLN 101 - QD2 LEU 396 far 0 99 0 - 5.1-10.9 Violated in 1 structures by 0.01 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.90 A increased from 3.47 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QG2 VAL 119 OK 92 100 93 100 1.6-4.0 3949/2.1=75, 2.1/3956=72, 2.1/1754=58, ~3951=51...(15) QD2 LEU 96 - QG2 VAL 419 far 0 100 0 - 4.3-9.6 Violated in 3 structures by 0.01 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 4.16 A increased from 3.51 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 96 + QG2 VAL 119 OK 85 95 90 100 1.7-4.1 3319/2.1=84, 2.1/3956=79, 2.1/1753=78, ~3952=55...(14) QD1 LEU 96 - QG2 VAL 419 poor 9 95 28 35 3.1-10.1 3353/3976=13, 3358/841=8, 927/1760=7, 3324/2131=4...(7) Violated in 4 structures by 0.07 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 9 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 419 OK 49 100 55 89 1.8-4.8 2.3/1760=33, 2.3/2140=29, 2.3/2156=27, 2.3/2131=24...(9) HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 4.1-7.8 HG3 GLU 114 - QG2 VAL 419 far 0 100 0 - 5.2-12.9 HG2 PRO 58 - QG2 VAL 119 far 0 100 0 - 5.7-9.9 QG GLU 54 - QG2 VAL 419 far 0 100 0 - 5.8-9.2 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 6.2-10.9 HB VAL 119 - QG2 VAL 419 far 0 100 0 - 6.7-11.1 HG2 PRO 97 - QG2 VAL 419 far 0 87 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 4.49 A increased from 3.99 A): 1 out of 2 assignments used, quality = 0.69: QD ARG 123 + QG2 VAL 119 OK 69 85 83 98 2.2-5.1 4025=84, 4027/1761=47, 4042/806=36, 4040/8189=33...(6) QD ARG 123 - QG2 VAL 419 far 0 85 0 - 8.8-11.3 Violated in 4 structures by 0.12 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 2.2-3.2 3.2=100 HA VAL 119 - QG2 VAL 419 far 0 89 0 - 7.9-12.3 Violated in 0 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 4.56 A increased from 3.84 A): 1 out of 12 assignments used, quality = 0.84: HD3 PRO 58 + QG2 VAL 419 OK 84 93 90 100 1.9-4.9 2156=92, 1.8/1760=89, 3.0/2140=68, 3.0/2131=62...(12) HD2 PRO 97 - QG2 VAL 119 far 2 97 3 - 4.5-7.3 HA GLU 54 - QG2 VAL 419 far 0 100 0 - 5.6-8.5 HD3 PRO 58 - QG2 VAL 119 far 0 93 0 - 6.0-10.2 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 6.5-15.1 HD3 PRO 98 - QG2 VAL 419 far 0 99 0 - 6.5-18.0 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 7.5-10.9 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 7.7-12.3 QA GLY 128 - QG2 VAL 419 far 0 98 0 - 7.9-22.0 HD2 PRO 97 - QG2 VAL 419 far 0 97 0 - 8.0-13.5 HD3 PRO 112 - QG2 VAL 419 far 0 76 0 - 8.3-14.8 HA2 GLY 110 - QG2 VAL 419 far 0 97 0 - 8.9-17.3 Violated in 3 structures by 0.08 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.25 A increased from 4.00 A): 1 out of 7 assignments used, quality = 0.75: HA ALA 116 + QG2 VAL 119 OK 75 93 85 94 2.0-4.6 3959/2.1=67, 624/806=41, 2136/2131=36, 6.9/8191=19...(8) HA ALA 115 - QG2 VAL 119 far 3 68 5 - 4.0-7.2 HA ALA 115 - QG2 VAL 419 far 0 68 0 - 5.7-12.3 HA ALA 116 - QG2 VAL 419 far 0 93 0 - 5.9-9.7 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 7.3-10.2 HD2 PRO 98 - QG2 VAL 419 far 0 95 0 - 7.6-17.6 HA LEU 89 - QG2 VAL 419 far 0 71 0 - 9.1-15.4 Violated in 3 structures by 0.07 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 1 out of 7 assignments used, quality = 0.94: HD2 PRO 58 + QG2 VAL 419 OK 94 99 95 100 1.9-4.4 2145=70, 1.8/2156=65, 3.0/2140=55, 3.0/2131=50...(11) HA LEU 96 - QG2 VAL 119 far 0 85 0 - 4.8-6.8 HA GLU 114 - QG2 VAL 419 far 0 100 0 - 6.3-11.6 HA LEU 96 - QG2 VAL 419 far 0 85 0 - 6.5-12.8 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.6-9.2 HD2 PRO 58 - QG2 VAL 119 far 0 99 0 - 6.7-11.1 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 6.8-9.1 Violated in 1 structures by 0.02 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 99 2.7-3.5 3.0/806=65, 3.0/1488=46, 3.0/3957=46, 4027/4025=42...(11) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 7.2-11.4 HA ASP 120 - QG2 VAL 419 far 0 89 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 1762 from c13no.peaks (-0.62, -0.65, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 73 + QD2 LEU 73 OK 91 91 - 100 Peak 1763 from c13no.peaks (4.31, 1.28, 22.46 ppm; 2.81 A): 1 out of 6 assignments used, quality = 0.81: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 - QG2 THR 56 far 0 100 0 - 4.6-6.3 HA ARG 123 - QG2 THR 356 far 0 92 0 - 6.3-15.0 HA ALA 61 - QG2 THR 356 far 0 100 0 - 6.9-10.2 HB THR 56 - QG2 THR 356 far 0 81 0 - 7.5-12.6 HA LEU 122 - QG2 THR 356 far 0 100 0 - 9.6-17.0 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.50 A increased from 5.06 A): 3 out of 12 assignments used, quality = 0.75: HD3 PRO 58 + QG2 THR 56 OK 44 81 55 98 4.9-6.2 4.8/827=70, 7.1/704=43, 7.4=42, 2160/1769=38...(8) HD2 PRO 97 + QG2 THR 56 OK 35 87 50 82 4.3-15.9 2111/704=78, 859/865=12, 40/248=6 HA GLU 54 + QG2 THR 56 OK 32 100 33 100 5.0-7.1 2185/827=68, 813/4.0=68, 2183/1769=63, 3.6/812=53...(14) HD3 PRO 98 - QG2 THR 56 far 7 100 8 - 5.5-20.5 HD2 PRO 126 - QG2 THR 356 far 2 93 3 - 5.5-20.0 HD2 PRO 97 - QG2 THR 356 far 0 87 0 - 5.9-7.6 HD3 PRO 58 - QG2 THR 356 far 0 81 0 - 6.8-10.7 QA GLY 128 - QG2 THR 356 far 0 100 0 - 7.0-22.3 HA ARG 48 - QG2 THR 356 far 0 100 0 - 7.1-17.0 HA GLU 54 - QG2 THR 356 far 0 100 0 - 8.1-15.4 HA ARG 48 - QG2 THR 56 far 0 100 0 - 8.6-13.5 HD3 PRO 98 - QG2 THR 356 far 0 100 0 - 9.8-12.0 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 10 assignments used, quality = 0.80: HG3 GLU 60 + QG2 THR 56 OK 80 81 100 100 1.8-3.2 2229=72, 1.8/2231=68, 3.0/2233=52, 2105/2.1=52...(13) HG3 GLU 60 - QG2 THR 356 far 0 81 0 - 4.2-11.7 HB2 PRO 58 - QG2 THR 356 far 0 87 0 - 5.6-11.6 HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 5.9-7.4 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 6.3-18.1 HG2 GLU 67 - QG2 THR 356 far 0 100 0 - 8.1-16.2 HB2 PRO 98 - QG2 THR 56 far 0 73 0 - 8.7-22.8 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 8.9-13.3 HG2 GLN 101 - QG2 THR 356 far 0 100 0 - 9.6-12.8 QG GLN 105 - QG2 THR 56 far 0 71 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.98 A increased from 3.54 A): 2 out of 10 assignments used, quality = 0.86: HB2 GLU 60 + QG2 THR 56 OK 66 76 88 100 1.7-4.2 1.8/2233=76, 2236=67, 3.0/1765=63, 3.0/2231=59...(11) QG GLU 53 + QG2 THR 56 OK 60 100 60 100 1.9-4.5 2078=71, 2103/2.1=64, 2.5/2081=57, 823/827=45...(16) HB2 GLU 60 - QG2 THR 356 far 2 76 3 - 3.5-10.5 QG GLU 53 - QG2 THR 356 far 0 100 0 - 5.4-13.9 HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 6.3-8.7 QB GLU 67 - QG2 THR 356 far 0 65 0 - 6.7-14.6 QB GLU 67 - QG2 THR 56 far 0 65 0 - 8.4-12.0 HB3 GLN 64 - QG2 THR 356 far 0 99 0 - 8.4-12.7 QG GLU 90 - QG2 THR 56 far 0 98 0 - 9.4-17.7 HB2 LEU 118 - QG2 THR 356 far 0 63 0 - 9.9-14.9 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 11 assignments used, quality = 0.98: HB3 GLU 60 + QG2 THR 56 OK 98 98 100 99 1.8-3.3 2233=72, 1.8/2236=54, 3.0/1765=50, 3.0/2231=46...(13) HB2 GLU 53 + QG2 THR 56 OK 27 78 35 98 1.7-5.3 1.8/2081=51, 2.5/2078=42, 2102/2.1=33, 815/4.0=32...(16) QB ARG 123 - QG2 THR 356 far 0 78 0 - 4.7-12.6 HB3 GLU 60 - QG2 THR 356 far 0 98 0 - 4.8-10.1 QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.7-7.2 HB3 PRO 126 - QG2 THR 356 far 0 93 0 - 7.1-22.4 HB2 GLU 53 - QG2 THR 356 far 0 78 0 - 7.6-15.5 HB3 PRO 98 - QG2 THR 56 far 0 99 0 - 7.7-22.3 HG LEU 93 - QG2 THR 56 far 0 100 0 - 8.7-17.0 QB GLU 54 - QG2 THR 356 far 0 78 0 - 8.7-14.7 HB2 GLU 113 - QG2 THR 356 far 0 81 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 0 out of 10 assignments used, quality = 0.00: QB ALA 61 + QG2 THR 56 far 0 76 0 - 3.8-5.5 QB ALA 61 + QG2 THR 356 far 0 76 0 - 5.2-8.9 HB2 ARG 124 + QG2 THR 356 far 0 85 0 - 7.8-18.2 HB3 GLU 125 + QG2 THR 356 far 0 85 0 - 7.8-19.5 HG LEU 122 + QG2 THR 356 far 0 87 0 - 7.9-16.7 HB2 LEU 93 + QG2 THR 56 far 0 93 0 - 8.4-16.7 QB ARG 46 + QG2 THR 56 far 0 99 0 - 8.8-13.8 HB3 GLU 113 + QG2 THR 356 far 0 100 0 - 9.5-15.0 HB2 LEU 93 + QG2 THR 356 far 0 93 0 - 9.8-13.5 HB3 GLU 113 + QG2 THR 56 far 0 100 0 - 10.0-16.1 Violated in 20 structures by 0.88 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 5.50 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.82: QE TYR 52 + QG2 THR 56 OK 82 100 83 100 4.4-5.9 2.2/248=74, 400/827=65, 2087/2078=55, 6.6/1775=42...(12) QE TYR 52 - QG2 THR 356 far 5 100 5 - 5.2-12.5 Violated in 4 structures by 0.05 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.29: HE22 GLN 64 + QG2 THR 56 OK 29 99 30 99 3.3-6.1 928=93, 1.7/919=61, 923/1765=55 HE22 GLN 64 - QG2 THR 356 far 0 99 0 - 6.1-13.6 HZ PHE 92 - QG2 THR 356 far 0 65 0 - 6.2-10.1 HZ PHE 92 - QG2 THR 56 far 0 65 0 - 8.0-14.2 Violated in 15 structures by 0.79 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 47 + QG2 THR 56 far 0 76 0 - 8.1-12.9 QE PHE 47 + QG2 THR 356 far 0 76 0 - 8.1-14.1 H ILE 100 + QG2 THR 56 far 0 90 0 - 8.5-18.9 H ILE 100 + QG2 THR 356 far 0 90 0 - 9.5-11.7 Violated in 20 structures by 2.96 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 64 + QG2 THR 56 far 2 76 3 - 2.9-5.4 HE21 GLN 64 + QG2 THR 356 far 0 76 0 - 6.6-12.6 Violated in 20 structures by 1.01 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.91 A increased from 3.68 A): 1 out of 7 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 1.9-3.9 4.0=94, 3.0/704=72, 2119/2.1=68, 4.6/827=38...(10) H HIS 51 - QG2 THR 56 far 2 83 3 - 3.3-8.2 H HIS 51 - QG2 THR 356 far 0 83 0 - 5.3-15.5 H ALA 63 - QG2 THR 56 far 0 89 0 - 5.4-8.2 H ALA 63 - QG2 THR 356 far 0 89 0 - 6.6-12.7 H ALA 117 - QG2 THR 356 far 0 92 0 - 8.0-13.0 H THR 56 - QG2 THR 356 far 0 60 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.06 A): 0 out of 8 assignments used, quality = 0.00: HE1 HIS 51 + QG2 THR 56 far 0 78 0 - 5.2-8.1 H LEU 62 + QG2 THR 56 far 0 90 0 - 5.5-7.3 H GLN 64 + QG2 THR 56 far 0 99 0 - 6.2-8.3 H GLN 64 + QG2 THR 356 far 0 99 0 - 7.3-12.3 H LEU 93 + QG2 THR 56 far 0 100 0 - 7.3-14.9 HE1 HIS 51 + QG2 THR 356 far 0 78 0 - 7.3-17.4 H LEU 62 + QG2 THR 356 far 0 90 0 - 7.4-10.0 H LEU 93 + QG2 THR 356 far 0 100 0 - 9.8-12.0 Violated in 16 structures by 0.26 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.93: H GLU 53 + QG2 THR 56 OK 93 95 100 99 1.8-4.3 4.0/2081=58, 2093/2078=57, 61/248=39, 4.0/2082=34...(12) H GLU 54 - QG2 THR 56 far 7 100 8 - 4.6-6.7 H GLU 53 - QG2 THR 356 far 0 95 0 - 5.3-13.7 H GLU 54 - QG2 THR 356 far 0 100 0 - 7.6-16.3 Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 5.50 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.89: H GLU 60 + QG2 THR 56 OK 89 99 90 100 1.9-5.7 865=99, 2251/2233=86, 2250/2236=82, 2245/2231=70...(7) H GLU 60 - QG2 THR 356 far 5 99 5 - 5.5-10.3 Violated in 3 structures by 0.03 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 QD1 LEU 73 + QD2 LEU 373 OK 48 99 50 97 1.4-4.9 1930=32, 4.7/106=21, 8280/3134=19, 2997/3067=18...(42) ?HB3 LEU 73 - QD2 LEU 73 poor 11 39 98 28 1.9-3.1 1915/2.1=7, 755/4.7=6, 237/4.1=4, 210/211=3...(9) ?HB3 LEU 73 - QD2 LEU 373 poor 10 39 25 - 1.1-6.3 HB3 ARG 44 - QD2 LEU 373 far 0 96 0 - 4.5-12.1 HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 6.1-10.3 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 7.8-11.5 QD2 LEU 62 - QD2 LEU 373 far 0 100 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 4 out of 8 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 99 100 100 100 1.9-3.1 1896/2.1=61, 1894=54, 1911/3.1=51, 1895/2.1=44...(18) QD2 LEU 87 + QD2 LEU 73 OK 74 87 88 97 1.2-2.9 3134=50, 2.1/3133=37, 2.1/3132=26, 3110/2.1=25...(24) QD2 LEU 87 + QD2 LEU 373 OK 52 87 60 100 1.3-4.2 8229/2.1=69, 8223/2.1=53, 8222=47, 2.1/8271=46...(27) ?HB3 LEU 73 + QD2 LEU 373 OK 24 100 25 95 1.1-6.3 753/106=47, 1933/3067=37, 1895/2.1=31, 1894=24...(21) QD2 LEU 68 - QD2 LEU 373 far 0 91 0 - 5.0-11.6 QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 6.9-9.5 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 7.4-11.4 HG LEU 65 - QD2 LEU 373 far 0 99 0 - 7.6-12.5 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 0 out of 6 assignments used, quality = 0.00: ?HB3 LEU 73 - QD2 LEU 73 lone 15 87 100 17 1.9-3.1 998/5.0=7, 853/2.1=6, 1920/2.1=3, 3169/3067=2 ?HB3 LEU 73 - QD2 LEU 373 lone 3 87 38 9 1.1-6.3 3169/3067=3, 998/5.2=2, 998/1790=2, 1920/2.1=1 HG3 GLN 91 - QD2 LEU 373 far 0 77 0 - 6.7-14.2 HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 8.4-13.1 HB3 LEU 62 - QD2 LEU 373 far 0 93 0 - 9.2-14.5 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 3 out of 17 assignments used, quality = 0.82: QB LEU 84 + QD2 LEU 73 OK 58 87 68 99 1.7-4.8 2.3/3067=38, 2998/8187=29, 2938=24, ~2997=19...(30) QB LEU 84 + QD2 LEU 373 OK 38 87 45 97 1.1-6.0 2.3/3067=51, ~8312=37, 1921/2.1=21, 8272/8271=18...(26) QE MET 83 + QD2 LEU 73 OK 30 100 30 100 2.2-5.0 1635/2.1=71, 2937=71, 1636/3067=36, 3.3/2956=30...(17) HG2 ARG 70 - QD2 LEU 73 poor 15 62 25 - 1.9-8.4 HG2 ARG 70 - QD2 LEU 373 far 11 62 18 - 2.6-7.6 QE MET 83 - QD2 LEU 373 far 2 100 3 - 2.9-7.5 HB3 GLU 41 - QD2 LEU 373 far 2 75 3 - 3.4-12.8 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 3.7-7.1 HB3 ARG 74 - QD2 LEU 373 far 0 70 0 - 3.9-9.7 HB2 LEU 86 - QD2 LEU 373 far 0 98 0 - 5.2-10.8 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 5.7-10.7 HB2 LEU 86 - QD2 LEU 73 far 0 98 0 - 5.8-8.0 HB2 LEU 45 - QD2 LEU 373 far 0 87 0 - 6.5-16.4 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 7.6-11.3 HG2 ARG 78 - QD2 LEU 373 far 0 99 0 - 8.1-12.8 HB2 LEU 62 - QD2 LEU 373 far 0 81 0 - 9.0-15.0 QB ARG 48 - QD2 LEU 373 far 0 96 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 4.20 A increased from 3.36 A): 2 out of 5 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.5-4.1 4.1=100 HA LEU 73 + QD2 LEU 373 OK 25 100 25 99 2.9-7.7 3.0/106=69, 4.1/1930=22, 237/2.1=22, 238=20...(35) HD2 ARG 70 - QD2 LEU 373 far 7 99 8 - 4.1-9.2 HD2 ARG 70 - QD2 LEU 73 far 5 99 5 - 4.2-8.7 QD ARG 46 - QD2 LEU 373 far 0 79 0 - 7.1-15.5 Violated in 0 structures by 0.00 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 0 out of 4 assignments used, quality = 0.00: HA MET 83 + QD2 LEU 73 poor 18 92 20 - 3.3-6.6 HA MET 83 + QD2 LEU 373 far 2 92 3 - 3.3-9.2 HD3 PRO 40 + QD2 LEU 373 far 0 79 0 - 6.0-15.2 HD3 PRO 40 + QD2 LEU 73 far 0 79 0 - 9.0-13.0 Violated in 16 structures by 0.94 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 67 + QD2 LEU 373 far 7 99 8 - 3.9-12.4 HA LEU 86 + QD2 LEU 73 far 0 89 0 - 6.0-8.3 HA GLU 76 + QD2 LEU 373 far 0 93 0 - 6.2-11.0 HA GLU 67 + QD2 LEU 73 far 0 99 0 - 6.3-9.8 HA LEU 86 + QD2 LEU 373 far 0 89 0 - 6.6-10.0 HA GLU 76 + QD2 LEU 73 far 0 93 0 - 6.9-9.8 HA3 GLY 39 + QD2 LEU 373 far 0 99 0 - 7.1-16.3 Violated in 18 structures by 0.59 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 0 out of 6 assignments used, quality = 0.00: H LEU 86 + QD2 LEU 73 far 11 72 15 - 3.8-6.5 HD1 TRP 72 + QD2 LEU 373 far 10 96 10 - 1.5-9.7 H LEU 86 + QD2 LEU 373 far 0 72 0 - 4.4-8.3 HD1 TRP 72 + QD2 LEU 73 far 0 96 0 - 5.8-7.5 HZ PHE 47 + QD2 LEU 73 far 0 92 0 - 7.1-11.0 HZ PHE 47 + QD2 LEU 373 far 0 92 0 - 7.6-12.3 Violated in 15 structures by 0.48 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 3 out of 10 assignments used, quality = 0.86: HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 99 1.5-4.3 2.4/218=53, 207=52, 2.5/198=41, 4.3/211=34...(20) HZ2 TRP 72 + QD2 LEU 73 OK 51 99 53 99 2.9-5.5 2.5/207=59, 193/8187=49, 198=49, 4.3/218=36...(15) HH2 TRP 72 + QD2 LEU 373 OK 20 64 35 90 2.1-7.3 5.0/262=35, 204/8222=21, 3095/8271=21, 2.4/218=18...(19) H TRP 72 - QD2 LEU 373 poor 17 70 30 80 1.0-9.1 4.7/106=49, 283/2.1=12, 7.2/1930=10, 1341=10...(13) HZ2 TRP 72 - QD2 LEU 373 far 15 99 15 - 2.9-7.5 H TRP 72 - QD2 LEU 73 far 12 70 18 - 3.5-6.0 H GLU 67 - QD2 LEU 373 far 0 87 0 - 5.5-11.6 H GLU 67 - QD2 LEU 73 far 0 87 0 - 5.7-10.1 QE PHE 47 - QD2 LEU 73 far 0 100 0 - 6.1-9.5 QE PHE 47 - QD2 LEU 373 far 0 100 0 - 6.8-10.6 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 5.50 A increased from 4.75 A): 2 out of 3 assignments used, quality = 0.92: H LEU 87 + QD2 LEU 73 OK 86 100 88 99 3.4-5.5 1102=69, 1104/3133=58, 3100/3132=45, 4.7/3134=45...(10) H LEU 87 + QD2 LEU 373 OK 39 100 40 99 3.9-8.2 1104/8271=83, 4.7/8222=67, 1102=31, 3100/3132=25...(9) H ARG 46 - QD2 LEU 373 far 0 67 0 - 8.1-16.1 Violated in 2 structures by 0.02 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 4.91 A increased from 3.93 A): 2 out of 4 assignments used, quality = 0.96: H LEU 73 + QD2 LEU 73 OK 94 99 95 100 3.4-5.0 4.7=100 H LEU 73 + QD2 LEU 373 OK 30 99 30 100 0.6-8.3 106=99, 755/2.1=35, 4.7/1930=26, 7.6/262=24...(28) H ARG 78 - QD2 LEU 73 far 1 59 3 - 4.7-7.8 H ARG 78 - QD2 LEU 373 far 0 59 0 - 5.5-10.5 Violated in 1 structures by 0.00 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 1.7-4.8 5.0=100 H ARG 74 + QD2 LEU 373 OK 49 99 50 98 1.2-7.9 4.6/106=67, 1929/2.1=34, 1001=28, 5.0/1930=26...(17) H ARG 48 - QD2 LEU 373 far 0 87 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.24: HE1 TRP 72 + QD2 LEU 373 OK 24 98 25 100 3.0-8.7 262=99, 7.6/106=29, 2.8/198=19, 5.3/211=12...(8) HE1 TRP 72 - QD2 LEU 73 far 12 98 13 - 4.7-6.9 Violated in 18 structures by 2.99 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 1 out of 9 assignments used, quality = 0.93: H ALA 42 + QB ALA 42 OK 93 100 100 93 2.0-2.2 700=87, 4.6/698=15, 701/5.7=10, ~700=10...(8) H ALA 43 - QB ALA 42 far 2 78 3 - 2.7-3.1 H VAL 119 - QB ALA 402 far 0 43 0 - 5.5-17.5 HE21 GLN 71 - QB ALA 42 far 0 89 0 - 5.8-10.0 HE21 GLN 71 - QB ALA 342 far 0 89 0 - 7.5-17.8 H ALA 42 - QB ALA 342 far 0 100 0 - 7.7-17.5 H VAL 119 - QB ALA 102 far 0 43 0 - 8.4-9.6 H ALA 43 - QB ALA 342 far 0 78 0 - 8.7-15.9 H GLU 85 - QB ALA 342 far 0 99 0 - 10.0-20.1 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 5.02 A increased from 4.01 A): 1 out of 8 assignments used, quality = 0.61: H GLN 101 + QB ALA 102 OK 61 61 100 100 4.1-4.9 457/2.9=89, 5.3=86, 1134/5.6=56, 1135/5.6=52...(18) H GLY 127 - QB ALA 402 far 0 52 0 - 5.6-29.2 H GLY 127 - QB ALA 102 far 0 52 0 - 7.5-20.6 H ALA 116 - QB ALA 402 far 0 67 0 - 8.0-15.7 H LEU 68 - QB ALA 42 far 0 100 0 - 8.3-11.4 H LEU 68 - QB ALA 342 far 0 100 0 - 8.8-16.4 H GLN 59 - QB ALA 102 far 0 52 0 - 9.1-18.2 H GLN 101 - QB ALA 402 far 0 61 0 - 9.9-15.7 Violated in 2 structures by 0.01 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 1 out of 11 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.1-3.1 242=97, 230/2.9=52, 3.0/3558=37, 3566/5.6=17...(15) H ILE 100 - QB ALA 102 far 0 100 0 - 4.6-5.9 HZ2 TRP 72 - QB ALA 342 far 0 67 0 - 6.6-16.0 QE PHE 47 - QB ALA 42 far 0 67 0 - 7.4-10.8 H TRP 72 - QB ALA 42 far 0 47 0 - 7.7-10.3 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 8.2-11.2 H ILE 100 - QB ALA 402 far 0 100 0 - 9.1-17.3 H TRP 72 - QB ALA 342 far 0 47 0 - 9.3-15.1 H GLU 67 - QB ALA 342 far 0 47 0 - 9.4-16.9 QE PHE 47 - QB ALA 342 far 0 67 0 - 9.8-13.0 H GLU 67 - QB ALA 42 far 0 47 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 4 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.3 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.1-4.9 H GLY 106 - QB ALA 102 far 0 76 0 - 4.4-5.8 H LEU 45 - QB ALA 342 far 0 47 0 - 9.0-15.4 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 1 out of 9 assignments used, quality = 0.27: HB2 PRO 98 + QB ALA 102 OK 27 81 50 66 2.9-6.1 2.3/3448=44, ~3437=32, ~484=11 QG GLN 105 - QB ALA 102 far 12 78 15 - 3.3-6.2 HG2 GLN 101 - QB ALA 102 far 2 100 3 - 4.1-6.2 QG GLN 105 - QB ALA 402 far 0 78 0 - 8.3-13.8 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 8.6-12.8 HG2 GLU 67 - QB ALA 342 far 0 66 0 - 8.8-17.2 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 8.9-16.6 HG2 GLU 114 - QB ALA 102 far 0 96 0 - 8.9-14.6 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 9.5-11.6 Violated in 7 structures by 0.50 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.67 A increased from 4.40 A): 2 out of 15 assignments used, quality = 0.80: QD ARG 103 + QB ALA 102 OK 59 66 90 98 2.9-4.9 3560/242=70, 3552/3558=63, 6.4=39, 3561/6.2=31...(8) QD ARG 46 + QB ALA 42 OK 51 99 63 83 3.1-5.5 1580/4.5=52, 694/3.5=46, 712/6.0=20, 682/8.3=17 QD ARG 124 - QB ALA 402 far 4 38 10 - 3.3-25.7 QD ARG 124 - QB ALA 102 far 0 38 0 - 5.1-15.4 QD ARG 46 - QB ALA 342 far 0 99 0 - 6.2-16.5 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 6.9-9.0 HD2 ARG 70 - QB ALA 342 far 0 85 0 - 6.9-17.0 QD ARG 103 - QB ALA 402 far 0 66 0 - 7.0-17.0 HA LEU 73 - QB ALA 342 far 0 96 0 - 7.0-15.7 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.7-9.7 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 8.2-14.1 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 9.0-14.4 HB2 PHE 47 - QB ALA 342 far 0 68 0 - 9.2-15.0 HD3 PRO 97 - QB ALA 402 far 0 61 0 - 9.3-16.6 HA LEU 73 - QB ALA 42 far 0 96 0 - 9.6-12.6 Violated in 2 structures by 0.01 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 2 out of 10 assignments used, quality = 0.74: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.0-4.2 3.6=100 HB3 LEU 68 + HD3 ARG 44 OK 29 92 48 67 1.8-9.3 2524/312=26, 3.1/2498=25, 256/1836=12, 1152/1149=8...(11) HB3 LEU 68 - HD3 ARG 344 poor 12 92 35 36 3.8-11.8 7.5/1820=26, 3.1/2498=10, ~2535=3 HB2 ARG 44 - HD3 ARG 344 far 6 63 10 - 3.8-9.8 HG3 ARG 70 - HD3 ARG 44 far 2 100 3 - 3.1-15.1 HG3 ARG 70 - HD3 ARG 344 far 0 100 0 - 5.1-13.4 QB ALA 63 - HD3 ARG 344 far 0 85 0 - 8.8-15.0 QB ALA 63 - HD3 ARG 44 far 0 85 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 1800 from c13no.peaks (0.62, 2.61, 42.84 ppm; 4.87 A): 1 out of 6 assignments used, quality = 0.95: HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.2-3.0 3.0=100 HG2 ARG 44 - HD3 ARG 344 far 7 95 8 - 3.0-11.0 QD2 LEU 65 - HD3 ARG 344 far 2 85 3 - 4.3-9.3 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 6.2-9.5 Violated in 0 structures by 0.00 A. Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A): 1 out of 8 assignments used, quality = 0.92: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.0-4.0 3.6=100 HB3 ARG 44 - HD3 ARG 344 far 9 92 10 - 3.6-11.0 QD1 LEU 73 - HD3 ARG 344 far 0 100 0 - 5.3-12.7 QD1 LEU 73 - HD3 ARG 44 far 0 100 0 - 6.3-12.3 QD2 LEU 62 - HD3 ARG 44 far 0 99 0 - 7.1-15.4 QD2 LEU 62 - HD3 ARG 344 far 0 99 0 - 8.9-13.0 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 2.2-3.0 3.0=100 HG3 ARG 44 - HD3 ARG 344 far 7 100 8 - 3.2-10.6 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 5 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 HD2 ARG 44 - HD3 ARG 344 far 2 97 3 - 1.7-10.3 HD3 ARG 70 - HD3 ARG 44 far 2 60 3 - 3.5-13.1 HD3 ARG 70 - HD3 ARG 344 far 2 60 3 - 4.3-11.4 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 9.5-17.0 Violated in 0 structures by 0.00 A. Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A): 1 out of 8 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 poor 17 92 35 53 2.8-11.6 186/185=26, 2547/1837=20, ~203=5, 1826/3.0=5...(7) HD3 ARG 44 - HD2 ARG 344 far 2 99 3 - 1.7-10.3 HB2 CYS 69 - HD2 ARG 344 far 0 92 0 - 4.7-11.6 HG2 MET 83 - HD2 ARG 344 far 0 81 0 - 7.1-20.0 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 7.5-18.8 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 8.2-13.1 HB3 PHE 50 - HD2 ARG 344 far 0 100 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 1805 from c13no.peaks (1.53, 3.18, 42.84 ppm; 4.09 A): 1 out of 10 assignments used, quality = 0.69: HB2 ARG 44 + HD2 ARG 44 OK 69 71 98 100 2.0-4.1 3.6=100 HB3 LEU 68 - HD2 ARG 44 poor 19 96 20 - 2.3-10.3 HG3 ARG 70 - HD2 ARG 44 far 2 100 3 - 3.8-16.4 HB2 ARG 44 - HD2 ARG 344 far 2 71 3 - 2.7-10.5 HB3 LEU 68 - HD2 ARG 344 far 0 96 0 - 4.4-12.6 HG3 ARG 70 - HD2 ARG 344 far 0 100 0 - 5.3-14.3 QB ALA 63 - HD2 ARG 44 far 0 78 0 - 9.4-16.6 QB ALA 63 - HD2 ARG 344 far 0 78 0 - 9.9-15.6 Violated in 1 structures by 0.01 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 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 HB3 ARG 44 - HB2 ARG 344 far 5 100 5 - 4.1-11.1 QD1 LEU 73 - HB2 ARG 344 far 0 87 0 - 6.6-13.9 QD1 LEU 73 - HB2 ARG 44 far 0 87 0 - 7.2-12.1 QD2 LEU 62 - HB2 ARG 44 far 0 95 0 - 7.3-15.6 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 1 out of 8 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 44 - HB2 ARG 344 far 7 100 8 - 4.3-11.5 HB3 TRP 72 - HB2 ARG 44 far 2 68 3 - 4.9-9.8 QB PRO 40 - HB2 ARG 44 far 0 100 0 - 7.1-9.6 HB3 TRP 72 - HB2 ARG 344 far 0 68 0 - 7.7-14.5 QB PRO 40 - HB2 ARG 344 far 0 100 0 - 8.7-14.9 HG2 GLN 64 - HB2 ARG 344 far 0 97 0 - 9.2-17.9 HG2 GLN 64 - HB2 ARG 44 far 0 97 0 - 9.6-17.6 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 5 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.0-4.1 3.6=100 HD2 ARG 44 - HB2 ARG 344 far 7 98 8 - 2.7-10.5 HD3 ARG 70 - HB2 ARG 344 far 2 63 3 - 4.5-13.8 HD3 ARG 70 - HB2 ARG 44 far 2 63 3 - 5.1-13.0 QD ARG 74 - HB2 ARG 344 far 0 100 0 - 8.7-18.1 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 5 assignments used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 1.5-3.8 1.8/1810=69, 4.1/1846=53, 4.4/1843=48, 4.1/745=44...(11) HB3 PHE 47 - HA ARG 344 far 5 100 5 - 4.7-9.6 HD3 ARG 66 - HA ARG 344 far 2 99 3 - 4.2-16.6 HD3 ARG 66 - HA ARG 44 far 0 99 0 - 7.8-15.3 HB3 PHE 92 - HA ARG 344 far 0 83 0 - 10.0-15.4 Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.92: HB2 PHE 47 + HA ARG 44 OK 90 99 93 98 2.1-4.7 1.8/1809=71, 674/1846=49, 4.4/1843=41, 4.1/745=38...(8) QD ARG 46 + HA ARG 44 OK 25 71 40 89 2.6-5.8 5.3/663=41, 5.8/1846=33, 712/3.0=30, 7.7/1809=21...(9) HB2 PHE 47 - HA ARG 344 far 2 99 3 - 3.7-10.3 QD ARG 46 - HA ARG 344 far 0 71 0 - 5.4-13.0 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 8.6-11.2 HB2 PHE 50 - HA ARG 344 far 0 83 0 - 9.5-13.4 Violated in 2 structures by 0.01 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 2 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 OK 38 89 55 79 2.7-8.1 ~2497=29, 1152/3.0=26, ~2507=23, 1823/2.9=14...(10) HB2 ARG 44 - HB3 ARG 344 far 5 100 5 - 4.1-11.1 HB3 LEU 68 - HB3 ARG 344 far 2 89 3 - 2.8-14.6 Violated in 0 structures by 0.00 A. Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.88 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 44 - HB3 ARG 344 far 7 100 8 - 3.6-11.5 HB3 TRP 72 - HB3 ARG 44 far 2 68 3 - 4.9-8.2 QB PRO 40 - HB3 ARG 44 far 0 100 0 - 5.8-8.7 HB3 TRP 72 - HB3 ARG 344 far 0 68 0 - 7.0-13.9 QB PRO 40 - HB3 ARG 344 far 0 100 0 - 8.2-14.3 HG2 GLN 64 - HB3 ARG 344 far 0 97 0 - 9.6-18.8 Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 1 out of 9 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.0-4.0 3.6=100 HD3 ARG 44 - HB3 ARG 344 far 12 99 13 - 3.6-11.0 HB2 CYS 69 - HB3 ARG 44 poor 12 92 30 43 3.8-9.2 253/261=15, 6.0/1811=14, 1804/3.6=12, 1826/2.9=8 HB2 CYS 69 - HB3 ARG 344 far 5 92 5 - 3.3-12.0 HB3 ASP 37 - HB3 ARG 44 far 0 76 0 - 7.8-16.5 HG2 MET 83 - HB3 ARG 344 far 0 81 0 - 7.9-18.5 HG2 MET 83 - HB3 ARG 44 far 0 81 0 - 8.9-17.2 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 9.5-13.1 HB3 PHE 50 - HB3 ARG 344 far 0 100 0 - 9.9-15.3 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 5 100 5 - 4.6-10.9 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 6 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 44 - HD2 ARG 344 far 10 100 10 - 3.9-12.0 QD2 LEU 65 - HD2 ARG 344 far 0 99 0 - 5.4-10.1 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 5.7-10.4 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 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 5 99 5 - 3.4-11.5 Violated in 0 structures by 0.00 A. Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.15 A): 0 out of 14 assignments used, quality = 0.00: HG2 ARG 70 + HD2 ARG 44 far 2 100 3 - 3.6-15.0 HB2 LEU 86 + HD2 ARG 344 far 2 85 3 - 3.7-20.3 HB2 LEU 45 + HD2 ARG 44 far 0 97 0 - 4.3-8.7 HG2 ARG 70 + HD2 ARG 344 far 0 100 0 - 5.8-13.2 HB2 LEU 45 + HD2 ARG 344 far 0 97 0 - 6.0-15.8 HB2 LEU 86 + HD2 ARG 44 far 0 85 0 - 6.3-16.6 QB LEU 84 + HD2 ARG 344 far 0 97 0 - 6.9-15.1 QB LEU 84 + HD2 ARG 44 far 0 97 0 - 6.9-16.0 HG LEU 89 + HD2 ARG 44 far 0 93 0 - 7.3-19.4 QE MET 83 + HD2 ARG 344 far 0 63 0 - 8.0-17.3 QE MET 83 + HD2 ARG 44 far 0 63 0 - 8.3-15.6 HG LEU 89 + HD2 ARG 344 far 0 93 0 - 8.4-19.1 Violated in 19 structures by 1.34 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 5 assignments used, quality = 0.00: QB ARG 70 + HD2 ARG 44 far 0 100 0 - 5.2-14.3 QB ARG 70 + HD2 ARG 344 far 0 100 0 - 5.6-11.9 QB GLN 82 + HD2 ARG 344 far 0 78 0 - 9.2-20.3 QB GLU 76 + HD2 ARG 44 far 0 93 0 - 9.9-19.3 QG PRO 75 + HD2 ARG 44 far 0 97 0 - 10.0-17.9 Violated in 20 structures by 3.67 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 1 out of 8 assignments used, quality = 0.29: HG3 GLU 67 + HD3 ARG 344 OK 29 87 40 82 1.6-10.4 653/2.9=65, 2452/5.3=45, 7.9/2498=4, 7.5/1799=3 HG3 GLU 67 - HD3 ARG 44 far 4 87 5 - 2.2-9.9 HG3 GLU 85 - HD3 ARG 344 far 0 76 0 - 7.3-20.8 HB2 MET 83 - HD3 ARG 344 far 0 90 0 - 7.4-19.6 HB2 LEU 89 - HD3 ARG 344 far 0 57 0 - 7.7-17.8 HB2 MET 83 - HD3 ARG 44 far 0 90 0 - 8.4-17.4 HB2 LEU 89 - HD3 ARG 44 far 0 57 0 - 8.5-17.9 HG3 GLU 85 - HD3 ARG 44 far 0 76 0 - 9.9-18.5 Violated in 13 structures by 2.17 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 1 out of 8 assignments used, quality = 0.97: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.2-3.0 2.9=100 HB3 ARG 44 - HG3 ARG 344 far 5 97 5 - 4.6-10.9 QD1 LEU 73 - HG3 ARG 344 far 0 73 0 - 7.1-13.0 QD1 LEU 73 - HG3 ARG 44 far 0 73 0 - 7.3-11.6 QD2 LEU 62 - HG3 ARG 44 far 0 85 0 - 7.6-15.5 QD2 LEU 62 - HG3 ARG 344 far 0 85 0 - 9.0-14.4 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 44 - HG3 ARG 344 far 0 99 0 - 4.9-11.5 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 5.3-10.7 QD2 LEU 65 - HG3 ARG 344 far 0 95 0 - 5.4-10.7 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 2 out of 6 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 68 + HG3 ARG 44 OK 35 89 58 69 1.8-8.4 1152/4.0=27, 1811/2.9=22, ~2498=17, 256/263=12...(8) HB2 ARG 44 - HG3 ARG 344 far 5 100 5 - 4.4-11.2 HB3 LEU 68 - HG3 ARG 344 far 4 89 5 - 4.3-13.3 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.50 A increased from 5.22 A): 1 out of 14 assignments used, quality = 0.72: QB ALA 43 + HG3 ARG 44 OK 72 85 85 99 2.9-5.7 3.6/707=74, 1825/2.9=71, 6.6=59, 1629/4.0=40...(6) HG LEU 45 - HG3 ARG 44 far 12 71 18 - 4.0-9.1 QG ARG 48 - HG3 ARG 44 far 6 63 10 - 3.9-9.7 QB ALA 43 - HG3 ARG 344 far 4 85 5 - 4.3-11.4 QG ARG 66 - HG3 ARG 44 far 0 100 0 - 5.7-13.3 QG ARG 48 - HG3 ARG 344 far 0 63 0 - 6.3-12.7 QG ARG 66 - HG3 ARG 344 far 0 100 0 - 6.4-14.0 QB ALA 95 - HG3 ARG 44 far 0 78 0 - 7.5-14.4 QB ALA 95 - HG3 ARG 344 far 0 78 0 - 8.2-14.9 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 8.3-15.5 QG ARG 74 - HG3 ARG 344 far 0 100 0 - 8.8-15.7 HG LEU 45 - HG3 ARG 344 far 0 71 0 - 10.0-14.5 Violated in 3 structures by 0.01 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 1 out of 13 assignments used, quality = 0.99: QB ALA 43 + HB3 ARG 44 OK 99 99 100 100 3.1-4.2 716/3.8=81, 5.8=65, 1651/226=64, 1824/2.9=54...(8) HG LEU 45 - HB3 ARG 44 far 9 95 10 - 4.5-8.6 QG ARG 48 - HB3 ARG 44 far 7 90 8 - 4.8-9.9 QB ALA 43 - HB3 ARG 344 far 5 99 5 - 4.7-12.3 QG ARG 66 - HB3 ARG 344 far 5 97 5 - 4.7-13.2 QG ARG 66 - HB3 ARG 44 far 0 97 0 - 7.5-13.5 QG ARG 48 - HB3 ARG 344 far 0 90 0 - 7.6-13.2 QG ARG 74 - HB3 ARG 344 far 0 90 0 - 8.2-16.3 QB ALA 95 - HB3 ARG 344 far 0 97 0 - 8.7-14.8 QB ALA 95 - HB3 ARG 44 far 0 97 0 - 8.9-14.7 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 9.3-15.4 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 2.2-3.0 3.0=100 HB2 CYS 69 - HG3 ARG 44 poor 11 92 28 44 3.1-10.3 1804/3.0=12, 253/263=12, 6.0/1823=10, 1813/2.9=7...(7) HD3 ARG 44 - HG3 ARG 344 far 10 99 10 - 3.2-10.6 HB2 CYS 69 - HG3 ARG 344 far 2 92 3 - 4.9-11.1 HB3 PHE 50 - HG3 ARG 344 far 0 100 0 - 7.2-15.1 HG2 MET 83 - HG3 ARG 344 far 0 81 0 - 7.5-18.2 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 7.9-13.5 HG2 MET 83 - HG3 ARG 44 far 0 81 0 - 9.1-17.2 HB3 ASP 37 - HG3 ARG 44 far 0 76 0 - 9.9-17.5 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 1 out of 8 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.0-4.0 4.0=100 HA ARG 44 - HG3 ARG 344 far 7 100 8 - 3.9-10.3 HB3 TRP 72 - HG3 ARG 44 far 0 68 0 - 5.3-9.8 QB PRO 40 - HG3 ARG 44 far 0 100 0 - 5.9-9.6 HG2 GLN 64 - HG3 ARG 344 far 0 97 0 - 8.8-18.9 HG2 GLN 64 - HG3 ARG 44 far 0 97 0 - 8.8-18.0 HB3 TRP 72 - HG3 ARG 344 far 0 68 0 - 9.2-14.0 QB PRO 40 - HG3 ARG 344 far 0 100 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 70 - HG3 ARG 344 far 6 78 8 - 4.6-13.4 HD2 ARG 44 - HG3 ARG 344 far 5 100 5 - 3.4-11.5 HD3 ARG 70 - HG3 ARG 44 far 4 78 5 - 4.8-13.4 QD ARG 74 - HG3 ARG 344 far 0 98 0 - 9.6-15.8 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 9.6-16.2 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 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 - 4.9-11.5 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 1 out of 8 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.1-3.9 4.0=100 HA ARG 44 - HG2 ARG 344 far 5 100 5 - 2.6-10.9 HB3 TRP 72 - HG2 ARG 44 far 0 68 0 - 5.8-9.9 QB PRO 40 - HG2 ARG 44 far 0 100 0 - 6.2-9.5 HG2 GLN 64 - HG2 ARG 344 far 0 97 0 - 7.9-17.9 HG2 GLN 64 - HG2 ARG 44 far 0 97 0 - 9.1-16.5 HB3 TRP 72 - HG2 ARG 344 far 0 68 0 - 9.2-14.3 QB PRO 40 - HG2 ARG 344 far 0 100 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A): 1 out of 9 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 17 98 18 - 3.4-10.9 HD3 ARG 44 - HG2 ARG 344 far 5 100 5 - 3.0-11.0 HB2 CYS 69 - HG2 ARG 344 far 0 98 0 - 5.3-11.6 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 7.9-11.8 HG2 MET 83 - HG2 ARG 344 far 0 92 0 - 8.1-19.4 HB3 PHE 50 - HG2 ARG 344 far 0 100 0 - 8.2-14.2 HB3 ASP 37 - HG2 ARG 44 far 0 60 0 - 9.0-17.9 HG2 MET 83 - HG2 ARG 44 far 0 92 0 - 9.8-17.7 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 1 out of 6 assignments used, quality = 0.23: HZ PHE 47 + HD3 ARG 44 OK 23 76 33 93 3.4-7.5 2.2/312=87, ~1838=30, 291/3.0=11, ~319=11 HD1 TRP 72 - HD3 ARG 44 poor 19 68 28 - 3.9-6.6 HZ PHE 47 - HD3 ARG 344 far 9 76 13 - 4.7-10.3 HD1 TRP 72 - HD3 ARG 344 far 3 68 5 - 4.5-12.1 H LEU 86 - HD3 ARG 344 far 2 95 3 - 5.5-17.4 H LEU 86 - HD3 ARG 44 far 0 95 0 - 6.7-15.9 Violated in 15 structures by 0.84 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 5.50 A increased from 4.89 A): 2 out of 8 assignments used, quality = 0.82: QE PHE 47 + HD3 ARG 44 OK 70 93 75 100 2.6-6.0 312=83, 2.2/1832=78, ~1837=61, 1838/1.8=41...(8) HZ2 TRP 72 + HD3 ARG 44 OK 41 87 48 98 2.2-8.4 185/1.8=86, 2.8/1836=72, ~263=44, 186=21...(6) HH2 TRP 72 - HD3 ARG 44 far 16 92 18 - 2.8-10.8 H GLU 67 - HD3 ARG 44 poor 10 100 33 31 2.6-11.3 7.0/2498=15, 7.2/1799=10, 199/984=3, 8.5/203=3 H GLU 67 - HD3 ARG 344 far 10 100 10 - 4.5-10.9 HZ2 TRP 72 - HD3 ARG 344 lone 1 87 43 2 3.2-12.8 HH2 TRP 72 - HD3 ARG 344 lone 0 92 23 2 3.7-12.6 QE PHE 47 - HD3 ARG 344 lone 0 93 28 1 3.7-8.2 Violated in 3 structures by 0.03 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.69: H ARG 44 + HD3 ARG 44 OK 69 71 98 100 3.2-5.2 5.8=79, 3.0/1149=78, 715/3.6=71, 705/1.8=59...(11) H ARG 44 - HD3 ARG 344 far 4 71 5 - 4.6-11.6 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 4 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 5 100 5 - 4.0-10.4 H LEU 65 - HD3 ARG 44 far 0 100 0 - 6.4-13.9 H LEU 65 - HD3 ARG 344 far 0 100 0 - 7.6-12.9 Violated in 0 structures by 0.00 A. Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.50 A increased from 5.41 A): 1 out of 2 assignments used, quality = 0.77: HE1 TRP 72 + HD3 ARG 44 OK 77 97 80 100 1.6-6.2 261/3.6=72, ~185=70, 263/3.0=68, ~648=47...(11) HE1 TRP 72 - HD3 ARG 344 far 17 97 18 - 3.7-12.0 Violated in 5 structures by 0.11 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.81: QD PHE 47 + HD2 ARG 44 OK 81 99 85 96 2.5-5.9 ~312=72, 303/3.0=44, 2.2/1838=39, ~1833=35...(6) QD PHE 47 - HD2 ARG 344 poor 20 99 20 - 4.4-8.8 Violated in 6 structures by 0.06 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.50 A increased from 5.11 A): 2 out of 8 assignments used, quality = 0.68: QE PHE 47 + HD2 ARG 44 OK 44 93 48 99 2.2-6.8 312/1.8=84, 2.2/1837=78, ~1832=61, ~303=32...(7) HZ2 TRP 72 + HD2 ARG 44 OK 42 87 50 97 1.7-9.4 185=72, ~1836=55, ~263=44, ~253=28...(6) QE PHE 47 - HD2 ARG 344 poor 19 93 20 - 3.7-8.5 HH2 TRP 72 - HD2 ARG 44 far 16 92 18 - 3.7-11.7 HH2 TRP 72 - HD2 ARG 344 far 9 92 10 - 4.5-14.2 H GLU 67 - HD2 ARG 344 far 7 100 8 - 5.1-12.2 H GLU 67 - HD2 ARG 44 lone 2 100 25 10 2.6-12.4 1833/1.8=7, 2550/1804=2 HZ2 TRP 72 - HD2 ARG 344 lone 0 87 28 2 3.9-12.3 Violated in 7 structures by 0.15 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 6 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 7 93 8 - 3.0-11.0 H ARG 66 - HD2 ARG 44 far 5 60 8 - 3.9-14.3 H LEU 65 - HD2 ARG 44 far 0 87 0 - 6.0-14.7 H ARG 66 - HD2 ARG 344 far 0 60 0 - 7.4-12.7 H LEU 65 - HD2 ARG 344 far 0 87 0 - 8.6-14.1 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 5 assignments used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.7-4.5 4.6=100 H LEU 45 - HB2 ARG 344 far 0 93 0 - 6.6-13.7 H GLN 64 - HB2 ARG 44 far 0 100 0 - 8.7-16.5 H GLN 64 - HB2 ARG 344 far 0 100 0 - 8.8-16.0 H LEU 93 - HB2 ARG 344 far 0 98 0 - 9.8-18.5 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 3.8=100 H ARG 44 - HB2 ARG 344 far 0 99 0 - 6.4-13.1 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.19 A): 0 out of 5 assignments used, quality = 0.00: HD1 TRP 72 + HA ARG 44 poor 17 87 20 - 3.6-7.2 HZ PHE 47 + HA ARG 44 far 9 92 10 - 4.0-8.2 HZ PHE 47 + HA ARG 344 far 5 92 5 - 5.0-10.9 HD1 TRP 72 + HA ARG 344 far 4 87 5 - 4.7-13.4 H LEU 86 + HA ARG 344 far 0 100 0 - 9.1-18.1 Violated in 6 structures by 0.10 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.50 A increased from 5.23 A): 1 out of 8 assignments used, quality = 0.67: QE PHE 47 + HA ARG 44 OK 67 97 70 98 3.1-6.4 4.4/1809=62, 312/1149=59, 4.4/1810=52, 6.5/1846=39...(8) QE PHE 47 - HA ARG 344 far 17 97 18 - 4.8-8.4 HZ2 TRP 72 - HA ARG 344 far 12 99 13 - 3.4-12.6 H GLU 67 - HA ARG 44 poor 12 60 20 - 4.2-8.8 H GLU 67 - HA ARG 344 far 9 60 15 - 4.1-13.3 HZ2 TRP 72 - HA ARG 44 far 7 99 8 - 5.3-8.9 H TRP 72 - HA ARG 44 far 0 95 0 - 7.3-9.9 H TRP 72 - HA ARG 344 far 0 95 0 - 8.5-13.0 Violated in 9 structures by 0.19 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 4 assignments used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 2.9-3.5 3.6=100 H LEU 45 - HA ARG 344 far 0 93 0 - 6.2-12.4 H GLN 64 - HA ARG 344 far 0 100 0 - 8.4-16.5 H GLN 64 - HA ARG 44 far 0 100 0 - 9.4-13.9 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 3.0=100 H ARG 44 - HA ARG 344 far 0 89 0 - 5.7-11.2 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 2 assignments used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 2.6-3.7 676=76, 397/663=73, 4.1/1809=62, 674/1810=55...(11) H PHE 47 - HA ARG 344 far 0 100 0 - 5.6-11.3 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 2 assignments used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 3.4-4.9 663=99, 126/3.6=92, 127/3.0=74, 397/1846=64...(19) H ARG 46 - HA ARG 344 far 0 99 0 - 6.7-13.1 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 2.7-4.4 4.6=100 H LEU 45 - HB3 ARG 344 far 0 100 0 - 6.7-13.7 H GLN 64 - HB3 ARG 344 far 0 76 0 - 8.8-16.8 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 2.1-3.1 3.8=100 H ARG 44 - HB3 ARG 344 far 0 100 0 - 5.6-12.8 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.47 A increased from 5.15 A): 1 out of 6 assignments used, quality = 0.97: H LEU 45 + HG2 ARG 44 OK 97 100 98 100 2.2-5.5 4.8=100 H LEU 45 - HG2 ARG 344 far 0 100 0 - 5.6-13.8 H GLN 64 - HG2 ARG 44 far 0 92 0 - 8.2-16.1 H LEU 93 - HG2 ARG 344 far 0 83 0 - 9.0-18.5 H GLN 64 - HG2 ARG 344 far 0 92 0 - 9.1-16.4 H LEU 93 - HG2 ARG 44 far 0 83 0 - 9.7-19.5 Violated in 1 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 5.06 A increased from 4.76 A): 2 out of 12 assignments used, quality = 0.93: QD PHE 92 + HA LEU 362 OK 85 100 88 98 3.3-6.2 147/4.0=42, 186/3.0=41, 2298/3.7=31, ~187=29...(18) QD PHE 92 + HA LEU 62 OK 51 100 53 98 2.7-9.3 4.5/428=44, 2402/2369=37, 147/3.9=33, 186/3.0=24...(21) HZ PHE 92 - HA LEU 362 far 5 63 8 - 4.4-9.3 HZ PHE 92 - HA LEU 62 far 0 63 0 - 5.8-11.7 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 6.0-9.9 H LEU 96 - HA LEU 62 far 0 92 0 - 7.2-13.7 H PHE 50 - HA LEU 45 far 0 52 0 - 7.4-9.7 H LEU 96 - HA LEU 362 far 0 92 0 - 7.9-13.2 H PHE 50 - HA LEU 362 far 0 71 0 - 8.1-14.1 HE22 GLN 59 - HA LEU 362 far 0 99 0 - 8.5-11.0 H PHE 50 - HA LEU 345 far 0 52 0 - 8.8-15.9 H PHE 50 - HA LEU 62 far 0 71 0 - 9.2-11.3 Violated in 2 structures by 0.08 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 8 assignments used, quality = 0.95: H TRP 72 + HA LEU 73 OK 93 96 98 100 4.1-4.8 315/3.0=74, 6.3=64, 291/3.6=54, 228/6.1=52...(10) H TRP 72 + HA LEU 373 OK 24 96 33 76 1.5-10.8 283/4.0=18, 291/3.6=16, 1341/4.0=16, 4.7/1854=14...(12) HZ2 TRP 72 - HA LEU 73 far 15 99 15 - 5.1-8.2 HZ2 TRP 72 - HA LEU 373 far 0 99 0 - 5.7-11.8 H GLU 67 - HA LEU 373 far 0 57 0 - 8.1-14.4 H GLU 67 - HA LEU 73 far 0 57 0 - 9.7-13.6 QE PHE 47 - HA LEU 373 far 0 97 0 - 9.7-14.1 QE PHE 47 - HA LEU 73 far 0 97 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 73 + HA LEU 373 OK 26 100 28 94 0.9-10.2 106/4.0=57, 2707/6.8=21, 2703/6.8=21, 755/4.0=21...(20) Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 2 out of 2 assignments used, quality = 1.00: H ARG 74 + HA LEU 73 OK 99 99 100 100 2.5-3.6 3.6=100 H ARG 74 + HA LEU 373 OK 46 99 53 89 1.8-9.9 999/3.0=23, 1929/4.0=22, 290/3.0=19, 1790/4.0=18...(18) Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.7-2.9 3.0=100 H GLU 114 - HA LEU 418 far 0 63 0 - 6.5-13.7 H LEU 118 - HA LEU 418 far 0 73 0 - 7.3-12.5 H GLU 114 - HA LEU 118 far 0 63 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.71: H GLY 121 + HA LEU 118 OK 71 78 98 93 2.7-4.1 619=76, 621/5.3=23, 1320/4.5=22, 596/6.5=18...(8) H GLY 128 - HA LEU 118 far 0 100 0 - 5.0-20.9 H VAL 104 - HA LEU 118 far 0 78 0 - 5.1-6.9 H VAL 104 - HA LEU 418 far 0 78 0 - 6.0-17.2 H ALA 115 - HA LEU 118 far 0 100 0 - 6.5-7.8 H ALA 115 - HA LEU 418 far 0 100 0 - 7.0-11.7 Violated in 1 structures by 0.01 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.50 A increased from 5.42 A): 2 out of 2 assignments used, quality = 0.81: HE22 GLN 91 + HA GLN 91 OK 64 100 65 99 1.5-6.4 5.5=98, 1.7/1859=39, ~1155=31, 6.7/427=18...(6) HE22 GLN 91 + HA GLN 391 OK 47 100 50 94 3.2-9.1 1.7/1859=44, 1161/3.8=27, 3.5/379=23, 1163/3.8=23...(12) Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.50 A increased from 5.15 A): 2 out of 6 assignments used, quality = 0.59: HE21 GLN 91 + HA GLN 391 OK 38 81 50 95 3.2-9.5 415=37, 1.7/1858=35, 3.5/379=23, 3227/3.8=23...(13) HE21 GLN 91 + HA GLN 91 OK 34 81 43 100 2.7-6.3 5.5=98, 1.7/1858=48, ~1155=31, 6.7/427=18...(7) HE22 GLN 101 - HA GLN 391 far 4 83 5 - 4.3-15.5 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 6.9-10.9 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 8.0-13.7 HE22 GLN 105 - HA GLN 391 far 0 100 0 - 8.4-17.1 Violated in 4 structures by 0.09 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.50 A increased from 5.16 A): 2 out of 6 assignments used, quality = 0.57: H ALA 95 + HA GLN 91 OK 38 100 43 90 4.7-7.7 3241/5.4=55, 426/3.6=42, 431/1861=36, 439/6.9=27...(7) H ALA 95 + HA GLN 391 OK 30 100 50 61 1.8-11.9 426/3.6=22, 449=17, 431/1861=14, 439/6.9=12...(8) HE21 GLN 101 - HA GLN 391 far 2 100 3 - 5.3-15.6 HE21 GLN 101 - HA GLN 91 far 0 100 0 - 6.6-11.2 HE21 GLN 59 - HA GLN 91 far 0 100 0 - 7.6-17.2 H GLY 57 - HA GLN 91 far 0 100 0 - 9.8-22.6 Violated in 5 structures by 0.17 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 5.04 A increased from 4.24 A): 3 out of 6 assignments used, quality = 0.93: H GLY 94 + HA GLN 91 OK 78 100 80 97 3.7-8.4 430/3.6=66, 435/5.4=55, 437/5.9=38, 422/6.9=37...(8) H GLU 90 + HA GLN 91 OK 52 63 88 95 4.3-5.5 403/3.0=56, 6.4=50, ~1157=45, 1143/5.4=37...(7) H GLY 94 + HA GLN 391 OK 31 100 50 61 2.7-10.0 431/1860=26, 438/1863=15, 432/6.1=7, 130/8.2=7...(10) H GLU 90 - HA GLN 391 far 9 63 15 - 2.1-8.6 H ALA 61 - HA GLN 91 far 0 93 0 - 6.4-16.4 H ALA 61 - HA GLN 391 far 0 93 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 2 out of 5 assignments used, quality = 0.95: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.7-2.9 3.0=100 H GLN 91 + HA GLN 391 OK 21 93 28 84 2.7-6.8 1149/6.1=25, 420/3.6=18, 3.3/378=17, 1155/3.8=15...(15) H ARG 70 - HA GLN 391 far 0 57 0 - 8.8-16.6 H ALA 115 - HA GLN 391 far 0 92 0 - 8.9-15.1 H ALA 115 - HA GLN 91 far 0 92 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.50 A increased from 5.27 A): 2 out of 8 assignments used, quality = 0.77: H LEU 93 + HA GLN 91 OK 68 92 75 99 2.9-7.0 421/3.6=79, 444/5.9=54, 6.9=51, 438/1861=32...(13) H LEU 93 + HA GLN 391 OK 28 92 40 77 3.9-9.8 440/6.1=15, 439/1860=15, 438/1861=13, 6.8/378=12...(16) H LEU 62 - HA GLN 91 far 7 100 8 - 5.0-14.7 H GLN 64 - HA GLN 91 far 0 97 0 - 5.9-16.7 H LEU 62 - HA GLN 391 far 0 100 0 - 7.5-11.3 H LEU 45 - HA GLN 391 far 0 99 0 - 7.6-17.5 H GLN 64 - HA GLN 391 far 0 97 0 - 8.3-13.1 H LEU 45 - HA GLN 91 far 0 99 0 - 9.9-19.0 Violated in 2 structures by 0.05 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.71 A increased from 4.44 A): 3 out of 6 assignments used, quality = 0.97: QD PHE 92 + HA LEU 93 OK 92 93 100 99 2.0-4.6 ~444=49, 6.3=41, 440/2.9=38, 108/5.3=34...(21) QD PHE 92 + HA LEU 393 OK 50 93 55 97 2.5-6.6 ~158=33, 3289/3.7=26, 3296/3.7=22, 3284/4.3=22...(25) H LEU 96 + HA LEU 93 OK 25 100 30 84 3.9-7.1 1188/3261=38, 445/6.6=34, 461/5.3=24, 1189/3260=21...(7) HE22 GLN 59 - HA LEU 93 poor 19 87 50 45 1.6-12.0 3289/3.9=18, 3353/3261=15, 3296/3.9=8, 3284/4.3=6...(6) H LEU 96 - HA LEU 393 far 2 100 3 - 4.8-11.9 HE22 GLN 59 - HA LEU 393 far 0 87 0 - 5.0-8.5 Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 3 out of 8 assignments used, quality = 0.99: H ALA 95 + HA LEU 93 OK 97 100 98 100 3.5-4.6 431/3.6=89, 439/2.9=50, 3241/5.3=48, 6.6=46...(15) HE21 GLN 101 + HA LEU 93 OK 60 100 68 89 2.6-6.4 455/5.3=40, 1.7/456=33, 455=27, 1201/3261=26...(11) H ALA 95 + HA LEU 393 OK 37 100 38 98 4.3-8.5 2.9/3274=82, ~8171=46, 439/3.0=21, 7.0/3260=15...(17) HE21 GLN 59 - HA LEU 93 poor 13 100 50 26 1.7-12.3 1.7/1864=9, 3291/3.9=8, 3355/3261=8, 3350/3260=3 HE21 GLN 101 - HA LEU 393 far 12 100 13 - 4.9-9.8 HE21 GLN 59 - HA LEU 393 far 2 100 3 - 5.2-9.0 H GLY 57 - HA LEU 93 far 0 100 0 - 7.6-18.8 H GLY 57 - HA LEU 393 far 0 100 0 - 10.0-14.5 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 8 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 2.6-3.5 3.6=100 H GLY 94 - HA LEU 393 poor 19 96 20 - 3.6-6.8 H GLU 90 - HA LEU 393 far 11 90 13 - 4.0-12.1 H ALA 61 - HA LEU 93 far 5 68 8 - 4.3-13.6 H ALA 61 - HA LEU 393 far 0 68 0 - 5.8-10.3 H GLU 90 - HA LEU 93 far 0 90 0 - 5.9-9.1 H ALA 117 - HA LEU 393 far 0 100 0 - 6.2-11.7 H ALA 117 - HA LEU 93 far 0 100 0 - 6.2-10.0 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-2.9 2.9=100 H LEU 93 + HA LEU 393 OK 29 100 33 90 2.2-6.2 3281/2.9=22, 3300/3.7=21, 765/871=17, 4.0/392=17...(21) H LEU 62 - HA LEU 393 far 0 96 0 - 4.4-10.0 H LEU 62 - HA LEU 93 far 0 96 0 - 4.7-12.1 H GLN 64 - HA LEU 393 far 0 100 0 - 8.8-13.2 H GLN 64 - HA LEU 93 far 0 100 0 - 8.8-15.5 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 4 assignments used, quality = 0.00: HA ALA 43 + HB3 LEU 45 far 0 78 0 - 4.6-6.5 HA GLU 90 + HB3 LEU 345 far 0 96 0 - 6.9-21.0 HA GLU 90 + HB3 LEU 45 far 0 96 0 - 9.2-21.7 HA ALA 43 + HB3 LEU 345 far 0 78 0 - 9.3-18.7 Violated in 20 structures by 1.25 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 1.9-4.2 665/1.8=87, 4.6=86, 125/1870=63, 671/3.1=54...(12) H ARG 46 - HB3 LEU 345 far 0 93 0 - 8.3-17.3 H LEU 87 - HB3 LEU 345 far 0 96 0 - 8.6-21.5 Violated in 0 structures by 0.00 A. Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.0-3.6 4.0=87, 685/1.8=86, 4.4/1942=52, 1950/3.1=49...(13) H LEU 45 - HB3 LEU 345 far 0 99 0 - 8.5-16.7 Violated in 0 structures by 0.00 A. Peak 1871 from c13no.peaks (8.12, 1.76, 42.19 ppm; 3.37 A): 3 out of 8 assignments used, quality = 1.00: H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.1-2.4 685=91, 687/1.8=63, 125/665=37, 1950/3.1=35...(13) H LEU 62 + HB2 LEU 62 OK 91 99 93 99 2.0-3.2 883=74, 884/3.0=56, 885/1.8=43, 176/899=37...(16) H LEU 62 + HB2 LEU 362 OK 37 99 45 84 1.7-6.9 883=25, 885/1.8=19, 4.0/2286=12, 888/3.1=11...(19) H GLN 64 - HB2 LEU 62 far 0 100 0 - 3.9-6.0 H LEU 93 - HB2 LEU 62 far 0 98 0 - 4.3-11.8 H GLN 64 - HB2 LEU 362 far 0 100 0 - 5.3-9.1 H LEU 93 - HB2 LEU 362 far 0 98 0 - 6.6-10.2 H LEU 45 - HB2 LEU 345 far 0 93 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 5 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 1.9-3.5 665=91, 667/1.8=81, 125/685=64, 671/3.1=48...(13) H LEU 87 - HB2 LEU 362 far 0 95 0 - 7.4-15.4 H ARG 46 - HB2 LEU 345 far 0 93 0 - 7.7-17.5 H LEU 87 - HB2 LEU 345 far 0 96 0 - 7.9-20.7 H LEU 87 - HB2 LEU 62 far 0 95 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 1 out of 12 assignments used, quality = 0.29: HA GLN 59 + HB3 LEU 62 OK 29 100 30 97 1.6-5.9 1874/1.8=53, 2291/3.0=48, 2215/4.0=46, 2196/3.1=35...(14) HA GLN 59 - HB3 LEU 362 far 12 100 13 - 3.5-7.6 HA PRO 112 - HB3 LEU 362 far 4 76 5 - 3.3-10.2 HA LEU 89 - HB3 LEU 362 far 2 81 3 - 3.4-10.3 HA LEU 89 - HB3 LEU 62 far 0 81 0 - 4.2-10.7 HA PRO 112 - HB3 LEU 62 far 0 76 0 - 4.3-10.5 HA ALA 115 - HB3 LEU 362 far 0 83 0 - 7.3-13.6 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 7.6-14.0 QA GLY 127 - HB3 LEU 362 far 0 97 0 - 8.0-30.0 HA GLN 91 - HB3 LEU 362 far 0 95 0 - 8.8-12.7 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 9.1-13.2 QA GLY 127 - HB3 LEU 62 far 0 97 0 - 9.1-29.1 Violated in 13 structures by 0.72 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.30 A increased from 4.05 A): 2 out of 17 assignments used, quality = 0.89: HA GLN 59 + HB2 LEU 62 OK 85 100 85 100 1.8-4.6 1873/1.8=84, 2198=73, 2291/3.0=54, 2215/4.0=53...(14) HA GLN 59 + HB2 LEU 362 OK 25 100 30 84 2.4-8.4 ~8218=30, 2198=24, 1873/2286=19, 2196/3.1=17...(12) HA LEU 89 - HB2 LEU 62 far 4 81 5 - 4.1-12.1 HA ARG 46 - HB2 LEU 45 far 4 73 5 - 3.8-5.5 HA PRO 112 - HB2 LEU 362 far 2 76 3 - 4.2-9.3 HA PRO 112 - HB2 LEU 62 far 0 76 0 - 4.8-11.9 HA LEU 89 - HB2 LEU 362 far 0 81 0 - 5.0-10.6 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 5.3-10.6 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 6.8-15.6 QA GLY 127 - HB2 LEU 362 far 0 97 0 - 7.1-28.5 HA ARG 46 - HB2 LEU 345 far 0 73 0 - 7.6-18.3 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 8.0-14.6 HA ALA 115 - HB2 LEU 362 far 0 83 0 - 8.3-12.8 HA GLN 91 - HB2 LEU 345 far 0 94 0 - 8.5-19.1 HA GLN 82 - HB2 LEU 362 far 0 100 0 - 8.8-20.7 HA GLN 91 - HB2 LEU 362 far 0 95 0 - 9.0-12.7 QA GLY 127 - HB2 LEU 62 far 0 97 0 - 9.4-30.4 Violated in 1 structures by 0.02 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 43 + HB2 LEU 45 far 4 78 5 - 3.9-5.4 HA GLU 90 + HB2 LEU 345 far 0 96 0 - 6.5-21.0 HA GLU 90 + HB2 LEU 62 far 0 95 0 - 7.1-15.9 HA ALA 43 + HB2 LEU 345 far 0 78 0 - 7.7-18.3 HA GLU 90 + HB2 LEU 362 far 0 95 0 - 9.1-13.8 HA GLU 90 + HB2 LEU 45 far 0 96 0 - 9.8-21.4 Violated in 19 structures by 0.73 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.98: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.2-3.6 4.0=90, 884/3.0=69, 883/1.8=65, 176/4.6=41...(18) H LEU 62 + HB3 LEU 362 OK 44 96 48 97 1.5-6.7 3.6/1600=49, 885=26, 883/1.8=22, 3.0/2287=21...(25) H GLN 64 - HB3 LEU 362 far 2 100 3 - 3.7-8.8 H GLN 64 - HB3 LEU 62 far 0 100 0 - 4.9-6.2 H LEU 93 - HB3 LEU 62 far 0 100 0 - 5.9-10.2 H LEU 93 - HB3 LEU 362 far 0 100 0 - 6.1-9.8 Violated in 0 structures by 0.00 A. Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.10 A): 1 out of 9 assignments used, quality = 0.92: H ALA 63 + HB2 LEU 62 OK 92 97 95 100 1.8-4.2 899=96, 901/1.8=57, 176/4.0=56, 904/3.1=47...(9) H GLU 90 - HB2 LEU 62 far 0 98 0 - 4.6-13.0 H ALA 63 - HB2 LEU 362 far 0 97 0 - 4.7-7.5 H ALA 117 - HB2 LEU 362 far 0 78 0 - 5.6-11.9 H GLU 90 - HB2 LEU 362 far 0 98 0 - 6.5-11.4 H ALA 117 - HB2 LEU 62 far 0 78 0 - 7.7-13.4 H HIS 51 - HB2 LEU 362 far 0 95 0 - 8.5-18.0 H GLU 90 - HB2 LEU 345 far 0 98 0 - 8.5-19.4 H HIS 51 - HB2 LEU 62 far 0 95 0 - 9.9-13.5 Violated in 2 structures by 0.03 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 4.63 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 119 + HB3 LEU 122 far 5 99 5 - 4.3-7.1 Violated in 18 structures by 1.55 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 2.8-4.4 4.6=94, 1884/1.8=77, 593/1327=72, 5.1/4013=53...(15) H LEU 118 - HB3 LEU 122 far 0 93 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 5.28 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.94: HA VAL 119 + HB2 LEU 122 OK 94 99 95 100 2.7-5.5 4006/3.1=94, 4002/3.0=87, 616/1326=71, 621/1885=48 Violated in 4 structures by 0.03 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 2.2-4.3 4.6=94, 593/1326=78, 1881/1.8=77, 5.1/4014=48...(16) H LEU 118 - HB2 LEU 122 far 0 83 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.91: H GLY 121 + HB2 LEU 122 OK 91 98 93 100 4.6-5.5 617/3986=83, 1319=77, 621/1882=51, ~4003=44...(10) H VAL 104 - HB2 LEU 122 poor 10 98 38 27 4.3-7.2 4.7/448=15, 4.7/568=13 H GLY 128 - HB2 LEU 122 far 0 89 0 - 5.6-18.7 Violated in 3 structures by 0.02 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 5.35 A increased from 4.51 A): 1 out of 8 assignments used, quality = 0.80: HA LEU 86 + HB3 LEU 89 OK 80 100 83 97 3.5-5.6 1888/1.8=87, 3088/1131=75, 6.9/1120=18 HA LEU 86 - HB3 LEU 389 poor 8 100 28 29 2.2-9.1 1888/3172=20, 6.9/1120=5, 3.6/1108=5 HA GLU 67 -?HB3 LEU 373 far 2 31 5 - 4.7-12.4 Violated in 3 structures by 0.03 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 86 - HB2 LEU 389 poor 19 97 20 - 1.5-9.9 HA LEU 86 - HB2 LEU 89 poor 16 97 23 75 2.3-6.2 3088/3.9=53, 1886/1.8=47 Violated in 13 structures by 0.45 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 2 out of 8 assignments used, quality = 0.93: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.7-4.6 4.6=100 H GLU 90 + HB2 LEU 389 OK 25 90 30 93 1.4-7.8 1145/3.0=70, 4.8/369=19, 3.6/366=19, 4.6/3172=17...(12) H GLY 94 - HB2 LEU 389 far 0 96 0 - 5.3-13.6 H GLY 94 - HB2 LEU 89 far 0 96 0 - 7.8-11.1 H ALA 61 - HB2 LEU 89 far 0 68 0 - 8.8-16.6 H ALA 117 - HB2 LEU 389 far 0 100 0 - 9.3-15.2 H ALA 117 - HB2 LEU 89 far 0 100 0 - 9.3-14.5 H ALA 61 - HB2 LEU 389 far 0 68 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 1891 from c13no.peaks (7.76, 1.33, 42.58 ppm; 4.90 A increased from 4.61 A): 2 out of 10 assignments used, quality = 0.98: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 1.7-4.6 4.6=100 H GLU 90 + HB3 LEU 389 OK 21 97 23 96 3.0-7.5 1145/3.0=81, 3.6/852=22, 5.4/3173=19, 4.6/3171=19...(13) H GLY 94 - HB3 LEU 389 far 0 87 0 - 6.3-13.4 H ALA 63 - HB3 LEU 389 far 0 60 0 - 7.7-13.6 H GLY 94 - HB3 LEU 89 far 0 87 0 - 8.7-11.2 H ALA 117 - HB3 LEU 89 far 0 100 0 - 8.8-14.8 H ALA 63 - HB3 LEU 89 far 0 60 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found:?HB3 LEU 73 -?HB3 LEU 73 Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.9-3.1 2.1/1896=78, 3.1/1900=67, 4.1/2649=60, 4.7/753=56...(17) QD2 LEU 73 +?HB3 LEU 373 OK 44 100 45 97 1.1-6.3 106/753=66, 2.1/1895=39, 3.1/1900=21, 3067/1933=18...(19) Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 1.9-3.2 2.1/1896=75, 3.1/1900=65, 2.1/1894=62, 4.1/2649=56...(17) QD1 LEU 73 +?HB3 LEU 373 OK 72 99 78 93 1.2-5.9 2.1/1894=27, 755/753=23, 1919=22, 3.1/1900=21...(18) Violated in 0 structures by 0.00 A. Peak 1896 from c13no.peaks (0.79, 0.97, 42.84 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.99: HG LEU 73 +?HB3 LEU 73 OK 99 100 100 99 2.2-3.0 3.0/1900=66, 2.1/1894=62, 4.3/2649=55, 2.1/1895=53...(12) HG LEU 73 +?HB3 LEU 373 OK 21 100 25 82 1.4-6.9 2.1/1895=38, 2.1/1894=27, 3.0/1900=21, 5.2/1906=14...(11) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 3 out of 16 assignments used, quality = 0.64: HG2 ARG 70 +?HB3 LEU 73 OK 32 73 50 88 3.1-7.6 2574/1933=50, 3.9/1904=45, 3659/999=36, 4.9/991=32 QB LEU 84 +?HB3 LEU 73 OK 30 95 35 91 2.9-7.5 2.3/1933=65, 2938/1894=31, 2939/1895=23, 1912/1896=20...(9) QE MET 83 +?HB3 LEU 73 OK 25 100 25 98 3.8-6.7 1636/1933=64, 2937/1894=61, 1635/1895=54, 2648/2649=44...(7) QB LEU 84 -?HB3 LEU 373 poor 17 95 25 73 3.1-8.2 2.3/1933=33, 2939/1919=18, 2939/1895=17, 2938/1894=14...(9) HG2 ARG 70 -?HB3 LEU 373 poor 13 73 30 58 2.0-7.1 2574/1933=25, 3.9/1904=25, 3659/999=16, 4.9/991=10 HB3 ARG 74 -?HB3 LEU 373 far 11 60 18 - 3.2-9.7 QE MET 83 -?HB3 LEU 373 far 10 100 10 - 4.3-8.3 HB3 ARG 74 -?HB3 LEU 73 far 5 60 8 - 4.4-7.0 Violated in 6 structures by 0.14 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 0 out of 8 assignments used, quality = 0.00: HG3 MET 83 +?HB3 LEU 373 far 15 98 15 - 4.4-10.2 QB GLN 71 +?HB3 LEU 373 far 11 87 13 - 3.2-10.9 HG3 MET 83 +?HB3 LEU 73 far 5 98 5 - 3.5-7.3 Violated in 9 structures by 0.13 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 2 out of 5 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.3-3.0 2649=82, 3.0/753=75, 2.9/1900=71, 4.3/1896=65...(16) HA LEU 73 +?HB3 LEU 373 OK 25 99 28 91 2.7-7.6 4.1/1895=34, 4.1/1894=24, 2.9/1900=23, 3.0/1906=22...(15) HD2 ARG 70 -?HB3 LEU 373 far 10 100 10 - 4.1-9.2 Violated in 0 structures by 0.00 A. Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A): 2 out of 6 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1911=76, 1896/3.0=63, 2649/2.9=61, 753/4.0=55...(11) ?HB3 LEU 73 + HB2 LEU 373 OK 32 100 38 85 1.2-7.7 1895/3.1=31, 1911=24, 1894/3.1=22, 1906/3.8=16...(14) QD2 LEU 68 - HB2 LEU 373 far 0 100 0 - 5.1-12.9 QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 7.3-10.9 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 10 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 86 97 100 89 1.8-1.8 754/4.0=56, 1003/4.6=29, 236/2.9=26, 2636/7.3=23...(8) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.2-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 57 69 100 83 2.2-3.0 1910=30, 2.1/1920=28, 2.1/243=27, 4.3/235=26...(6) HG LEU 73 - HB2 LEU 373 poor 18 81 23 - 1.4-7.5 HG LEU 73 -?HB3 LEU 373 poor 17 69 25 - 1.4-6.9 ?HB3 LEU 73 - HB2 LEU 373 poor 14 97 38 39 1.2-7.7 754/3.8=9, 8277/3.1=7, 754/1907=7, 1003/4.6=6...(10) QD1 LEU 65 - HB2 LEU 373 far 0 89 0 - 8.5-13.2 QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 3 out of 34 assignments used, quality = 0.56: QE MET 83 + HB2 LEU 73 OK 27 100 28 100 2.3-7.2 1635/3.1=88, 2937/3.1=78, 3.3/1903=58, 2648/2.9=44...(11) QB LEU 84 + HB2 LEU 73 OK 23 95 25 99 2.5-8.2 ~1933=40, 1782/3.1=39, 2939/3.1=31, ~3067=31...(20) QB LEU 84 + HB2 LEU 373 OK 21 95 23 99 2.1-8.9 ~8312=53, ~3067=45, 2939/3.1=28, 2938/3.1=26...(22) HG2 ARG 70 -?HB3 LEU 373 poor 19 62 30 - 2.0-7.1 QB LEU 84 -?HB3 LEU 373 poor 17 83 20 - 3.1-8.2 QE MET 83 - HB2 LEU 373 far 15 100 15 - 3.6-9.4 HG2 ARG 70 - HB2 LEU 373 poor 15 73 20 - 1.9-8.0 ?HB3 LEU 73 - HB2 LEU 373 poor 13 27 50 - 1.2-7.7 QE MET 83 -?HB3 LEU 73 poor 13 90 23 65 3.8-6.7 1635/1920=29, 2937/243=26, 2648/235=22, 1912/1910=13 HG2 ARG 70 -?HB3 LEU 73 poor 13 62 48 45 3.1-7.6 3659/998=25, 3.9/1905=18, 2.5/2582=9 HG2 ARG 70 - HB2 LEU 73 far 13 73 18 - 2.9-8.3 HB3 ARG 74 - HB2 LEU 373 poor 12 60 20 - 2.0-11.0 QB LEU 84 -?HB3 LEU 73 poor 10 83 35 35 2.9-7.5 2938/243=14, 2939/1920=12, 1912/1910=8, 2939/1920=5 QE MET 83 -?HB3 LEU 373 far 9 90 10 - 4.3-8.3 HB3 ARG 74 -?HB3 LEU 373 far 9 50 18 - 3.2-9.7 HB3 ARG 74 - HB2 LEU 73 far 3 60 5 - 4.5-6.8 HB3 ARG 74 -?HB3 LEU 73 far 2 50 5 - 4.4-7.0 HB3 GLU 41 - HB2 LEU 373 far 0 65 0 - 5.7-15.8 QD LYS 80 - HB2 LEU 373 far 0 65 0 - 5.8-14.2 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 6.7-11.6 HB2 LEU 86 - HB2 LEU 373 far 0 100 0 - 7.2-14.4 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 7.4-13.3 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 8.2-13.4 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 8.4-13.3 HB2 LEU 45 - HB2 LEU 373 far 0 95 0 - 8.7-19.7 Violated in 6 structures by 0.10 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 1 out of 28 assignments used, quality = 0.26: HG3 MET 83 + HB2 LEU 73 OK 26 93 28 100 1.9-7.8 2956/3.1=62, ~2949=43, ~1635=39, ~2937=37...(19) HG3 MET 83 - HB2 LEU 373 far 16 93 18 - 2.9-11.0 QB GLN 71 - HB2 LEU 373 far 12 100 13 - 3.0-11.2 HG3 MET 83 -?HB3 LEU 373 far 10 82 13 - 4.4-10.2 QB GLN 71 -?HB3 LEU 373 far 9 90 10 - 3.2-10.9 HG3 MET 83 -?HB3 LEU 73 far 4 82 5 - 3.5-7.3 QG GLU 90 - HB2 LEU 373 far 0 100 0 - 5.8-16.2 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 6.0-8.1 HG3 PRO 40 - HB2 LEU 373 far 0 71 0 - 6.4-14.5 QB GLU 67 - HB2 LEU 373 far 0 93 0 - 6.7-12.9 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 6.8-13.2 QB GLU 85 - HB2 LEU 373 far 0 95 0 - 6.8-14.3 HB2 LEU 68 - HB2 LEU 373 far 0 65 0 - 7.1-14.0 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 7.6-12.0 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 7.6-12.6 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 8.1-12.1 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 8.2-14.8 Violated in 17 structures by 0.98 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 2 out of 2 assignments used, quality = 0.95: HA ARG 70 +?HB3 LEU 73 OK 90 95 98 98 1.3-5.3 319/753=68, 3.0/991=52, 2610/999=36, 6.0/2559=35...(10) HA ARG 70 +?HB3 LEU 373 OK 50 95 75 70 1.4-6.7 319/1906=20, 3.0/991=16, 2610/999=16, 1905/1900=15...(9) Violated in 0 structures by 0.00 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 3 out of 4 assignments used, quality = 0.98: HA ARG 70 + HB2 LEU 73 OK 90 95 95 100 1.8-6.1 ~990=68, 319/4.0=56, ~992=52, 1904/1.8=51...(12) HA ARG 70 +?HB3 LEU 73 OK 55 83 98 68 1.3-5.3 319/752=38, 2610/998=23, 2.5/2582=12, 3.9/1902=11...(6) HA ARG 70 + HB2 LEU 373 OK 48 95 65 79 1.4-8.0 2687/7.8=30, 1904/1.8=28, 314/4.6=14, ~991=12...(14) HA ARG 70 -?HB3 LEU 373 poor 18 83 75 29 1.4-6.7 2610/998=8, 319/752=7, 314/998=7, 214/235=5...(6) Violated in 0 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 2 out of 4 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.1-3.2 753=80, 3.0/2649=74, 4.0/1900=64, 5.2/1896=56...(15) H LEU 73 +?HB3 LEU 373 OK 35 99 38 94 1.5-8.3 106/1780=36, 4.7/1895=31, 4.7/1894=22, 4.0/1900=21...(16) Violated in 0 structures by 0.00 A. Peak 1907 from c13no.peaks (8.00, 1.26, 42.84 ppm; 4.33 A): 4 out of 8 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.4-4.0 4.0=100 H LEU 73 +?HB3 LEU 73 OK 82 89 100 91 2.1-3.2 752=45, 3.0/235=37, 4.6/998=23, 4.7/1920=22...(11) H LEU 73 + HB2 LEU 373 OK 31 99 33 97 1.3-9.3 106/3.1=70, 755/3.1=25, 1906/1.8=19, 2707/7.8=17...(25) H LEU 73 +?HB3 LEU 373 OK 20 89 38 60 1.5-8.3 4.7/242=10, 4.7/243=10, 7.4/2679=9, 755/1920=9...(12) H ARG 78 - HB2 LEU 73 far 0 63 0 - 5.7-10.4 H ARG 78 - HB2 LEU 373 far 0 63 0 - 7.3-12.0 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): 2 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 OK 26 100 28 95 1.8-6.5 106/4.9=32, 3134/8229=31, 1777/2.1=25, ~1930=16...(31) Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 3 out of 4 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 79 92 100 86 2.2-3.0 752/5.2=31, 235/4.3=31, 243/2.1=29, 1920/2.1=29...(8) HB2 LEU 73 + HG LEU 373 OK 27 100 28 98 1.4-7.5 ~1895=24, ~1930=18, 1900/3.0=18, ~1894=16...(40) ?HB3 LEU 73 - HG LEU 373 poor 14 92 30 51 1.4-6.9 242/2.1=14, 243/2.1=14, 752/1936=8, 998/5.5=7...(9) Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=76, 3.0/1896=65, 2.9/2649=63, 4.0/753=56...(12) HB2 LEU 73 +?HB3 LEU 373 OK 31 100 38 84 1.2-7.7 3.1/1895=32, 1900=24, 3.1/1894=23, 4.0/1906=16...(13) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.08 A): 3 out of 15 assignments used, quality = 0.65: QE MET 83 + HG LEU 73 OK 40 100 40 100 1.6-7.1 1635/2.1=91, 2937/2.1=79, ~2956=29, 2648/4.3=26...(10) QB LEU 84 + HG LEU 73 OK 26 81 33 98 2.2-7.0 1782/2.1=40, ~3067=31, ~2997=28, 2939/2.1=25...(19) QB LEU 84 + HG LEU 373 OK 22 81 28 99 1.3-7.2 ~8312=56, ~3067=45, 1921/2.1=28, 1782/2.1=26...(21) QE MET 83 - HG LEU 373 far 12 100 13 - 2.6-8.1 HB3 ARG 74 - HG LEU 373 far 10 81 13 - 2.5-10.5 HB3 ARG 74 - HG LEU 73 far 4 81 5 - 3.3-7.8 HG LEU 86 - HG LEU 373 far 0 60 0 - 5.1-13.5 HB2 LEU 86 - HG LEU 373 far 0 96 0 - 5.4-14.3 HB3 GLU 41 - HG LEU 373 far 0 85 0 - 6.0-16.9 HG LEU 86 - HG LEU 73 far 0 60 0 - 6.4-10.0 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 6.6-14.4 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 7.1-11.5 HG2 ARG 78 - HG LEU 373 far 0 99 0 - 8.1-14.9 HB2 LEU 45 - HG LEU 373 far 0 81 0 - 9.0-19.7 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 9.3-13.6 Violated in 3 structures by 0.05 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 9 assignments used, quality = 0.00: HG2 PRO 40 + HG LEU 373 far 2 63 3 - 4.5-15.9 HG3 GLU 76 + HG LEU 73 far 0 97 0 - 5.2-11.5 HG3 GLU 76 + HG LEU 373 far 0 97 0 - 6.1-12.3 HB2 LEU 89 + HG LEU 373 far 0 60 0 - 6.8-18.0 HG2 PRO 40 + HG LEU 73 far 0 63 0 - 7.4-12.7 HG2 GLU 41 + HG LEU 373 far 0 81 0 - 7.9-18.6 HB VAL 88 + HG LEU 373 far 0 63 0 - 7.9-15.0 HB VAL 88 + HG LEU 73 far 0 63 0 - 8.3-13.6 HB2 LEU 89 + HG LEU 73 far 0 60 0 - 9.5-16.2 Violated in 19 structures by 1.98 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.2-3.9 4.3=100 HA LEU 73 - HG LEU 373 poor 20 100 20 - 1.6-8.0 HD2 ARG 70 - HG LEU 373 far 5 100 5 - 4.2-11.0 HD2 ARG 70 - HG LEU 73 far 0 100 0 - 5.4-11.1 QD ARG 46 - HG LEU 373 far 0 76 0 - 9.1-17.8 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 6 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 73 - HG LEU 373 far 18 100 18 - 1.1-4.4 ?HB3 LEU 73 - HG LEU 73 poor 9 39 100 21 2.2-3.0 1777/2.1=6, 755/5.2=6, 237/4.3=4, 242/3.0=3...(6) ?HB3 LEU 73 - HG LEU 373 far 6 39 15 - 1.4-6.9 HB3 ARG 44 - HG LEU 373 far 0 93 0 - 7.4-14.4 HB3 ARG 44 - HG LEU 73 far 0 93 0 - 7.6-13.3 Violated in 0 structures by 0.00 A. Peak 1916 from c13no.peaks (0.28, 0.28, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 73 + QD1 LEU 73 OK 100 100 - 100 Peak 1918 from c13no.peaks (0.75, 0.28, 26.98 ppm; 3.23 A increased from 2.59 A): 5 out of 11 assignments used, quality = 0.99: QD1 LEU 84 + QD1 LEU 73 OK 79 93 88 97 1.4-3.7 2997=45, 3067/2.1=35, 1636/1921=32, 1933/3.1=22...(22) QD1 LEU 84 + QD1 LEU 373 OK 65 93 73 96 1.2-4.5 8312=64, 3067/2.1=47, 2.1/2993=30, 2.3/1921=19...(18) ?HB3 LEU 73 + QD1 LEU 73 OK 64 96 100 67 1.9-3.2 1901/3.1=18, 1003/5.0=17, 209/210=16, 754/4.7=15...(9) QD1 LEU 87 + QD1 LEU 73 OK 53 93 60 95 1.3-4.4 3115=49, 3133/2.1=31, 2.1/3110=25, ~3134=19...(20) QD1 LEU 87 + QD1 LEU 373 OK 32 93 35 99 1.5-5.5 8270=81, 2.1/8223=50, 8271/2.1=35, ~8229=34...(22) ?HB3 LEU 73 - QD1 LEU 373 poor 19 96 50 39 1.2-5.9 209/210=8, 1003/1929=7, 754/755=7, 216/217=5...(11) QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 6.6-11.8 QD2 LEU 89 - QD1 LEU 373 far 0 90 0 - 6.9-12.1 QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 7.4-11.5 QD1 LEU 65 - QD1 LEU 373 far 0 100 0 - 7.6-11.5 QD2 LEU 45 - QD1 LEU 373 far 0 73 0 - 9.9-16.1 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.25 A increased from 3.06 A): 4 out of 8 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 99 100 100 99 1.9-3.2 1896/2.1=59, 1900/3.1=50, 1894/2.1=47, 1895=46...(18) ?HB3 LEU 73 + QD1 LEU 373 OK 48 100 53 92 1.2-5.9 1895=33, 1933/8312=32, 1894/2.1=21, 753/755=17...(20) QD2 LEU 87 + QD1 LEU 73 OK 37 65 63 91 1.4-4.6 2.1/3115=39, 3134/2.1=23, 3110=20, ~3133=20...(20) QD2 LEU 87 + QD1 LEU 373 OK 36 65 55 99 1.6-5.0 2.1/8270=69, 8229/2.1=54, 8223=49, 8222/2.1=33...(25) QD2 LEU 68 - QD1 LEU 373 far 0 100 0 - 6.7-10.8 QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 7.0-10.6 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 7.4-13.3 HG LEU 65 - QD1 LEU 373 far 0 100 0 - 8.7-13.7 Violated in 0 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 4 out of 6 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 76 92 100 83 1.9-3.2 1910/2.1=27, 752/4.7=25, 242=25, 243/2.1=24...(11) HB2 LEU 73 + QD1 LEU 373 OK 45 100 48 94 1.3-6.1 1.8/1895=26, 3.1/1930=21, 4.0/755=14, 242=14...(37) ?HB3 LEU 73 + QD1 LEU 373 OK 33 92 63 58 1.2-5.9 242=13, 752/755=11, 243/2.1=11, 243/1930=8...(12) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 8.3-14.7 HG3 GLN 91 - QD1 LEU 373 far 0 83 0 - 9.2-14.7 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 2 out of 17 assignments used, quality = 0.66: QE MET 83 + QD1 LEU 73 OK 54 99 55 100 1.9-4.9 1635=99, 2937/2.1=54, 1636/2997=31, 1912/2.1=21...(15) QB LEU 84 + QD1 LEU 373 OK 26 68 40 96 1.6-6.6 2.3/8312=51, ~3067=29, 2.5/2993=29, 8272/8270=21...(23) QB LEU 84 - QD1 LEU 73 poor 17 68 25 - 1.2-4.8 HG LEU 87 - QD1 LEU 73 far 11 65 18 - 2.5-6.8 HB3 ARG 74 - QD1 LEU 373 far 11 90 13 - 2.3-7.8 HG LEU 87 - QD1 LEU 373 far 8 65 13 - 3.0-6.5 QE MET 83 - QD1 LEU 373 far 7 99 8 - 1.7-5.6 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 3.4-6.8 HG LEU 86 - QD1 LEU 373 far 0 73 0 - 4.9-9.8 HB2 LEU 86 - QD1 LEU 373 far 0 89 0 - 5.5-10.6 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 5.6-10.9 HG LEU 86 - QD1 LEU 73 far 0 73 0 - 5.8-8.1 HB3 GLU 41 - QD1 LEU 373 far 0 93 0 - 5.8-14.2 HG2 ARG 78 - QD1 LEU 373 far 0 95 0 - 6.4-10.8 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 6.6-12.3 HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 7.1-9.3 HB2 LEU 45 - QD1 LEU 373 far 0 68 0 - 9.0-17.7 Violated in 3 structures by 0.04 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 2 out of 7 assignments used, quality = 0.96: HA LEU 73 + QD1 LEU 73 OK 94 97 98 100 1.5-3.8 4.1=90, 2650/3.1=55, 3.0/1928=33, 236/2.1=30...(34) HA LEU 73 + QD1 LEU 373 OK 35 97 38 96 1.1-6.9 ~106=35, 2.9/1895=24, 237=22, 3.0/755=22...(31) HD2 ARG 70 - QD1 LEU 373 far 7 100 8 - 3.5-9.1 QD ARG 74 - QD1 LEU 373 far 5 60 8 - 3.6-8.5 QD ARG 74 - QD1 LEU 73 far 3 60 5 - 3.7-7.5 HD2 ARG 70 - QD1 LEU 73 far 0 100 0 - 4.1-8.2 QD ARG 46 - QD1 LEU 373 far 0 57 0 - 9.1-14.4 Violated in 1 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.81 A increased from 4.52 A): 2 out of 5 assignments used, quality = 0.87: HA LEU 84 + QD1 LEU 73 OK 72 78 93 100 2.3-4.7 2940=44, 4.0/2997=42, 2.5/2939=38, ~2938=32...(24) HA LEU 84 + QD1 LEU 373 OK 54 78 70 99 3.0-7.2 4.0/8312=57, 3.7/2993=44, 3123/8270=43, 2.5/2939=35...(23) HA VAL 88 - QD1 LEU 73 far 0 71 0 - 7.2-10.4 HA VAL 88 - QD1 LEU 373 far 0 71 0 - 7.4-10.6 HA LEU 45 - QD1 LEU 373 far 0 78 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QD1 LEU 373 far 7 100 8 - 3.8-9.3 HA MET 83 + QD1 LEU 73 far 5 100 5 - 4.1-7.1 Violated in 18 structures by 0.97 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.25 A increased from 4.00 A): 4 out of 4 assignments used, quality = 0.96: HZ3 TRP 72 + QD1 LEU 73 OK 78 85 93 100 1.3-4.7 217=48, 218/2.1=46, 2.5/210=38, ~207=36...(26) HE3 TRP 72 + QD1 LEU 73 OK 57 100 58 99 2.1-4.9 125/3.1=55, 210=51, 211/2.1=50, 2.5/217=41...(20) HZ3 TRP 72 + QD1 LEU 373 OK 36 85 50 85 1.8-6.9 217=23, 3089/8223=20, 2.5/210=18, 2.4/206=17...(21) HE3 TRP 72 + QD1 LEU 373 OK 31 100 38 83 1.6-8.0 210=24, 2.5/217=19, 211/2.1=17, 211/1930=15...(18) Violated in 2 structures by 0.01 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 5.50 A increased from 4.40 A): 6 out of 10 assignments used, quality = 0.96: H TRP 72 + QD1 LEU 73 OK 62 76 83 99 3.5-5.7 7.2=45, 1853/4.1=44, 4.7/1928=44, 1341/2.1=43...(13) HH2 TRP 72 + QD1 LEU 73 OK 55 60 93 100 1.7-5.8 2.4/217=58, ~218=52, 207/2.1=47, ~198=45...(21) HZ2 TRP 72 + QD1 LEU 73 OK 32 100 33 100 3.4-6.9 198/2.1=65, ~207=58, 2.5/206=47, 4.3/217=45...(14) HH2 TRP 72 + QD1 LEU 373 OK 31 60 55 93 1.7-7.5 3095/8270=34, 204/8223=30, 2.4/217=28, 4.3/210=20...(19) H TRP 72 + QD1 LEU 373 OK 30 76 45 89 1.7-8.6 4.7/755=27, 283=19, 7.2/1930=18, 7.1/1895=17...(13) HZ2 TRP 72 + QD1 LEU 373 OK 25 100 25 98 3.9-8.8 ~262=57, ~1791=56, 192/8223=40, 2.5/206=27...(14) H GLU 67 - QD1 LEU 373 far 0 85 0 - 5.8-11.5 H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.9-11.3 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 7.3-11.7 QE PHE 47 - QD1 LEU 73 far 0 100 0 - 7.3-11.0 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: H LEU 87 + QD1 LEU 373 far 10 100 10 - 4.3-9.0 H LEU 87 + QD1 LEU 73 far 2 100 3 - 5.0-7.3 Violated in 18 structures by 0.61 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 4.54 A increased from 3.64 A): 2 out of 2 assignments used, quality = 0.96: H LEU 73 + QD1 LEU 73 OK 92 100 93 100 2.6-4.7 4.7=90, 754/3.1=70, 3.0/1922=55, 1936/2.1=55...(22) H LEU 73 + QD1 LEU 373 OK 45 100 45 100 0.7-7.4 106/2.1=90, 755=36, 4.0/1895=25, 4.7/1930=22...(25) Violated in 1 structures by 0.00 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 2 out of 2 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 1.3-4.5 5.0=100 H ARG 74 + QD1 LEU 373 OK 78 100 80 97 1.0-6.0 1002=37, 1004/8196=34, 4.6/1895=26, 5.0/1930=25...(18) Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 2 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 OK 47 99 50 96 1.4-4.9 1777=29, 3133/8270=22, 106/4.8=20, 3067/8312=19...(42) 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 8 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 74 97 100 76 1.9-3.1 754/4.7=40, 8277/2.1=22, 236/4.1=21, 241/3.1=17...(8) HG LEU 73 - QD2 LEU 373 poor 19 96 20 - 1.8-6.5 ?HB3 LEU 73 - QD2 LEU 373 poor 17 97 25 68 1.1-6.3 754/106=53, 8277/2.1=8, 8277/1930=7, 754/4.8=6...(11) QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 6.4-11.3 QD1 LEU 45 - QD2 LEU 373 far 0 86 0 - 6.5-15.2 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 7.4-10.4 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 8.8-13.3 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 5 out of 11 assignments used, quality = 0.99: QD1 LEU 87 + QD2 LEU 73 OK 84 100 88 96 1.0-3.0 3133=39, 3115/2.1=38, 2.1/3134=34, 2.1/3132=22...(22) QD1 LEU 84 + QD2 LEU 73 OK 79 100 80 99 1.4-3.6 3067=50, 1636/2937=45, 2997/2.1=34, 2.3/1782=26...(23) ?HB3 LEU 73 + QD2 LEU 73 OK 52 94 100 55 1.9-3.1 1918/2.1=17, 209/211=16, 1003/5.0=12, 216/218=10...(7) QD1 LEU 84 + QD2 LEU 373 OK 36 100 38 97 1.4-5.1 8312/2.1=75, 3067=58, 2.3/1782=17, ~2993=17...(18) QD1 LEU 87 + QD2 LEU 373 OK 32 100 33 99 1.4-5.7 8270/2.1=67, 8271=43, 2.1/8222=38, ~8229=33...(21) ?HB3 LEU 73 - QD2 LEU 373 poor 7 94 25 29 1.1-6.3 209/211=5, 1918/2.1=5, 1918/1930=5, 1003/1790=4...(10) QD1 LEU 65 - QD2 LEU 373 far 0 95 0 - 5.6-9.9 QD2 LEU 89 - QD2 LEU 373 far 0 99 0 - 5.7-12.3 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 5.9-10.4 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 6.9-9.6 QD2 LEU 45 - QD2 LEU 373 far 0 95 0 - 7.8-15.8 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.01 A): 2 out of 8 assignments used, quality = 0.63: QD1 LEU 84 +?HB3 LEU 73 OK 50 100 63 80 1.6-6.1 3067/1894=34, 2997/1895=26, 2.3/1897=20, 8312/1919=17...(9) QD1 LEU 84 +?HB3 LEU 373 OK 25 100 33 78 2.6-6.5 8312/1919=35, 3067/1780=32, 2997/1895=19, 3067/1894=15...(10) QD1 LEU 87 -?HB3 LEU 373 far 17 100 18 - 1.8-7.3 QD1 LEU 87 -?HB3 LEU 73 far 15 100 15 - 3.1-6.0 Violated in 1 structures by 0.01 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.88: HE3 TRP 72 + HG LEU 73 OK 67 96 70 99 1.2-5.4 125/3.0=67, 211/2.1=58, 210/2.1=47, ~218=41...(15) HZ3 TRP 72 + HG LEU 73 OK 63 68 93 100 1.2-5.0 ~207=46, 218/2.1=44, ~125=43, ~211=39...(20) HE3 TRP 72 - HG LEU 373 far 17 96 18 - 3.1-9.8 HZ3 TRP 72 - HG LEU 373 poor 17 68 30 82 2.8-9.2 3089/8229=27, 217/2.1=17, ~206=16, 218/2.1=15...(16) Violated in 0 structures by 0.00 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 5.50 A increased from 4.90 A): 2 out of 8 assignments used, quality = 0.53: H TRP 72 + HG LEU 73 OK 34 81 43 99 3.0-6.2 4.7/1936=49, 1341/2.1=46, 1853/4.3=44, 283/2.1=37...(10) HZ2 TRP 72 + HG LEU 73 OK 30 100 30 99 3.3-7.6 198/2.1=65, ~207=57, 192/8229=44, ~206=36...(10) H TRP 72 - HG LEU 373 poor 16 81 30 66 3.3-10.1 283/2.1=20, 1341/2.1=18, 4.7/1936=14, 1853/3.6=12...(9) HZ2 TRP 72 - HG LEU 373 far 10 100 10 - 4.7-10.8 H GLU 67 - HG LEU 373 far 0 81 0 - 6.6-12.7 H GLU 67 - HG LEU 73 far 0 81 0 - 7.7-13.1 QE PHE 47 - HG LEU 373 far 0 100 0 - 8.5-14.0 QE PHE 47 - HG LEU 73 far 0 100 0 - 8.6-12.9 Violated in 6 structures by 0.07 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.67 A increased from 4.15 A): 2 out of 4 assignments used, quality = 0.94: H LEU 73 + HG LEU 73 OK 91 99 93 100 2.2-4.8 5.2=74, 754/3.0=73, 1928/2.1=52, ~2650=39...(19) H LEU 73 + HG LEU 373 OK 27 99 28 99 1.5-9.0 106/2.1=91, 755/2.1=33, 1906/3.0=18, ~237=15...(20) H ARG 78 - HG LEU 73 far 2 65 3 - 4.7-10.9 H ARG 78 - HG LEU 373 far 0 65 0 - 5.9-11.1 Violated in 1 structures by 0.01 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 10 assignments used, quality = 1.00: QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - QG ARG 74 far 3 54 5 - 3.2-7.2 QD1 LEU 84 - QG ARG 374 far 0 54 0 - 3.4-8.4 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 5.3-10.0 QD1 LEU 87 - QG ARG 374 far 0 54 0 - 6.3-10.4 QD1 LEU 87 - HG LEU 345 far 0 97 0 - 6.9-17.2 QD2 LEU 45 - HG LEU 345 far 0 100 0 - 7.0-16.2 QD1 LEU 65 - HG LEU 45 far 0 71 0 - 9.1-15.2 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 6 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - QG ARG 74 far 4 57 8 - 3.4-7.0 HG LEU 73 - QG ARG 74 far 1 28 5 - 3.6-7.9 HG LEU 73 - QG ARG 374 far 1 28 3 - 3.7-10.4 QD1 LEU 45 - HG LEU 345 far 0 100 0 - 8.1-16.6 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.24 A increased from 3.05 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-3.2 3.1=100 QB ALA 115 - QD1 LEU 389 far 1 51 3 - 2.2-8.9 HB3 LEU 93 - QD1 LEU 389 far 1 42 3 - 2.4-10.6 HB3 LEU 93 - QD1 LEU 89 far 0 42 0 - 3.7-9.2 QB ALA 115 - QD1 LEU 89 far 0 51 0 - 4.2-7.9 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 5.3-11.7 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 5.6-10.7 HB3 LEU 45 - QD1 LEU 345 far 0 100 0 - 7.0-16.5 HB3 LEU 93 - QD1 LEU 345 far 0 81 0 - 9.5-21.9 HB3 LEU 45 - QD1 LEU 389 far 0 61 0 - 10.0-21.0 Violated in 0 structures by 0.00 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 17 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD1 LEU 45 far 0 100 0 - 4.0-9.1 QG ARG 48 - QD1 LEU 345 far 0 100 0 - 5.0-14.0 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 5.1-6.1 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 5.9-11.2 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 6.4-11.3 QB ALA 43 - QD1 LEU 345 far 0 100 0 - 6.4-13.7 QB ALA 95 - QD1 LEU 389 far 0 61 0 - 7.0-12.7 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.4-11.1 QB ALA 95 - QD1 LEU 345 far 0 100 0 - 7.9-13.8 HG LEU 45 - QD1 LEU 345 far 0 100 0 - 8.1-16.6 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 8.8-16.3 QG ARG 48 - QD1 LEU 389 far 0 60 0 - 8.8-15.6 QB ALA 43 - QD1 LEU 389 far 0 60 0 - 9.2-15.8 QG ARG 66 - QD1 LEU 345 far 0 76 0 - 9.4-16.8 Violated in 0 structures by 0.00 A. Peak 1941 from c13no.peaks (1.76, 0.82, 25.73 ppm; 2.92 A): 2 out of 29 assignments used, quality = 0.99: HB2 LEU 45 + QD1 LEU 45 OK 98 100 100 98 2.0-2.4 3.1=82, ~1942=35, 2.9/761=32, 1583/1948=31...(10) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HG LEU 89 - QD1 LEU 389 poor 17 38 55 81 1.4-5.5 3181=18, 3.0/369=12, 3174/2.1=11, ~3181=11...(22) HB2 LEU 86 - QD1 LEU 389 far 4 57 8 - 2.0-8.6 HG3 PRO 109 - QD1 LEU 389 far 1 59 3 - 2.5-10.8 HB2 LEU 86 - QD1 LEU 89 far 1 57 3 - 2.5-7.6 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 4.4-7.9 QB LEU 84 - QD1 LEU 389 far 0 61 0 - 5.3-11.5 HB2 LEU 86 - QD1 LEU 345 far 0 98 0 - 5.4-22.5 HG3 PRO 109 - QD1 LEU 89 far 0 59 0 - 5.4-8.9 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 5.6-9.9 QB ARG 48 - QD1 LEU 345 far 0 65 0 - 6.3-13.2 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 6.5-11.4 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 6.6-13.0 HB2 ARG 108 - QD1 LEU 389 far 0 58 0 - 6.6-15.1 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 7.0-11.7 HB2 LEU 45 - QD1 LEU 345 far 0 100 0 - 8.0-15.9 HG2 ARG 70 - QD1 LEU 345 far 0 97 0 - 8.1-18.2 HG LEU 89 - QD1 LEU 345 far 0 73 0 - 8.6-21.5 HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 8.9-19.2 QE MET 83 - QD1 LEU 389 far 0 47 0 - 9.1-13.9 QB ARG 48 - QD1 LEU 389 far 0 33 0 - 9.1-15.2 QB LEU 84 - QD1 LEU 345 far 0 100 0 - 9.2-17.0 QE MET 83 - QD1 LEU 345 far 0 87 0 - 9.3-17.9 HG2 ARG 70 - QD1 LEU 389 far 0 56 0 - 9.4-16.3 QE MET 83 - QD1 LEU 89 far 0 47 0 - 9.4-13.0 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 9.8-15.1 HG LEU 89 - QD1 LEU 45 far 0 73 0 - 9.9-21.5 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 1 out of 12 assignments used, quality = 0.92: HB3 LEU 45 + QD2 LEU 45 OK 92 99 100 93 2.1-2.5 3.1=65, 2.9/764=40, 1870/4.4=18, ~1941=18...(9) QB ALA 115 - QD2 LEU 389 far 5 96 5 - 1.8-8.4 HB3 LEU 93 - QD2 LEU 389 far 3 59 5 - 1.6-10.5 QB ALA 115 - QD2 LEU 89 far 0 96 0 - 3.0-7.7 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 3.3-10.0 HB3 LEU 93 - QD2 LEU 89 far 0 59 0 - 4.4-9.5 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 4.9-9.5 HB3 LEU 45 - QD2 LEU 345 far 0 99 0 - 7.6-16.1 HB3 LEU 93 - QD2 LEU 345 far 0 63 0 - 8.8-20.0 QB ALA 115 - QD2 LEU 345 far 0 99 0 - 9.9-19.1 Violated in 0 structures by 0.00 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 18 assignments used, quality = 0.97: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 46 - QD2 LEU 45 poor 16 81 20 - 2.3-6.7 QG ARG 48 - QD2 LEU 45 far 5 99 5 - 2.6-7.0 QG ARG 48 - QD2 LEU 345 far 2 99 3 - 2.6-12.4 QG ARG 46 - QD2 LEU 345 far 0 81 0 - 4.0-15.7 QB ALA 95 - QD2 LEU 389 far 0 90 0 - 4.9-12.0 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 5.6-6.9 QB ALA 95 - QD2 LEU 345 far 0 93 0 - 6.3-12.4 HG LEU 45 - QD2 LEU 345 far 0 97 0 - 7.0-16.2 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 7.2-15.4 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 7.4-9.8 QB ALA 43 - QD2 LEU 345 far 0 89 0 - 8.0-13.5 QG ARG 48 - QD2 LEU 389 far 0 96 0 - 8.7-14.2 QB ALA 43 - QD2 LEU 389 far 0 85 0 - 8.8-15.7 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 9.2-13.1 QB ALA 43 - QD2 LEU 89 far 0 85 0 - 9.2-15.2 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 1 out of 28 assignments used, quality = 0.70: HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HG LEU 89 - QD2 LEU 389 far 10 70 15 - 1.6-4.8 HB2 LEU 86 - QD2 LEU 389 far 10 95 10 - 1.6-9.2 HB2 LEU 86 - QD2 LEU 89 far 5 95 5 - 2.3-8.9 QB ARG 48 - QD2 LEU 45 far 3 65 5 - 2.3-6.1 HB2 LEU 45 - QD2 LEU 45 far 0 100 0 - 3.1-3.2 HG3 PRO 109 - QD2 LEU 389 far 0 97 0 - 3.1-10.9 QB ARG 48 - QD2 LEU 345 far 0 65 0 - 4.2-12.2 HG3 PRO 109 - QD2 LEU 89 far 0 97 0 - 4.5-9.8 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 4.7-10.4 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 4.8-9.9 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 5.1-10.4 QB LEU 84 - QD2 LEU 389 far 0 98 0 - 5.5-11.5 HB2 LEU 86 - QD2 LEU 345 far 0 98 0 - 6.7-21.9 HG2 ARG 70 - QD2 LEU 389 far 0 94 0 - 7.8-15.7 HB2 ARG 108 - QD2 LEU 389 far 0 96 0 - 7.9-15.4 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 8.0-14.8 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 8.0-14.1 HB2 LEU 45 - QD2 LEU 345 far 0 100 0 - 8.4-15.9 QE MET 83 - QD2 LEU 389 far 0 83 0 - 9.0-14.3 HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 9.1-18.8 QE MET 83 - QD2 LEU 89 far 0 83 0 - 9.2-13.8 HG LEU 89 - QD2 LEU 345 far 0 73 0 - 9.2-20.7 HG2 ARG 70 - QD2 LEU 89 far 0 94 0 - 9.3-16.6 HG2 ARG 70 - QD2 LEU 345 far 0 97 0 - 9.4-18.3 QB ARG 48 - QD2 LEU 389 far 0 62 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.1-2.5 3.1=100 QD1 LEU 87 - HB3 LEU 345 far 0 99 0 - 6.9-17.6 QD2 LEU 45 - HB3 LEU 345 far 0 89 0 - 7.6-16.1 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 45 - HB3 LEU 345 far 0 100 0 - 7.0-16.5 QD1 LEU 89 - HB3 LEU 345 far 0 99 0 - 10.0-21.0 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.33 A): 1 out of 11 assignments used, quality = 0.75: HA ALA 42 + QD1 LEU 45 OK 75 83 98 93 1.9-3.0 1581=78, 1583/3.1=44, 2.9/1951=23, 680/1950=19...(6) HA GLU 90 - QD1 LEU 345 far 2 100 3 - 3.3-18.7 HA GLU 90 - QD1 LEU 89 far 0 61 0 - 3.6-6.3 HA GLU 90 - QD1 LEU 389 far 0 61 0 - 3.6-7.1 HA ALA 43 - QD1 LEU 45 far 0 99 0 - 4.2-6.4 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 5.0-7.3 HA ALA 43 - QD1 LEU 345 far 0 99 0 - 5.9-17.0 HA LEU 68 - QD1 LEU 345 far 0 63 0 - 6.8-17.5 HA GLU 90 - QD1 LEU 45 far 0 100 0 - 7.0-19.7 HA ALA 42 - QD1 LEU 345 far 0 83 0 - 7.6-17.2 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 4.41 A increased from 3.71 A): 1 out of 1 assignment used, quality = 0.90: H LEU 45 + HG LEU 45 OK 90 100 90 100 2.4-4.6 685/3.0=82, 687/3.0=79, 4.8=78, 688/2.1=77...(10) Violated in 3 structures by 0.03 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.27 A increased from 4.02 A): 1 out of 9 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.4-4.2 688=95, 685/3.1=76, 687/3.1=73, 1949/2.1=68...(14) H LEU 93 - QD1 LEU 389 poor 11 45 25 - 3.4-9.3 H LEU 93 - QD1 LEU 89 far 0 45 0 - 4.6-8.5 H LEU 45 - QD1 LEU 345 far 0 100 0 - 7.4-15.4 H LEU 62 - QD1 LEU 89 far 0 60 0 - 7.7-12.4 H LEU 62 - QD1 LEU 389 far 0 60 0 - 8.4-11.6 H LEU 93 - QD1 LEU 345 far 0 85 0 - 8.9-19.9 H GLN 64 - QD1 LEU 389 far 0 52 0 - 8.9-13.4 H LEU 45 - QD1 LEU 389 far 0 60 0 - 9.7-19.0 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.91 A increased from 4.63 A): 2 out of 11 assignments used, quality = 0.90: H ALA 42 + QD1 LEU 45 OK 88 98 93 97 3.4-5.0 2.9/1948=92, ~1583=44, 579/6.8=28 H ALA 43 + QD1 LEU 45 OK 21 68 33 94 4.5-5.4 3.6/1948=84, 123/6.8=29, 8.0/1950=23, 1654/7.7=15...(6) H GLU 85 - QD1 LEU 89 far 1 54 3 - 4.9-10.2 H GLU 85 - QD1 LEU 389 far 1 54 3 - 5.0-11.7 HE21 GLN 71 - QD1 LEU 345 far 0 81 0 - 6.6-19.2 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 7.7-12.1 H ALA 43 - QD1 LEU 345 far 0 68 0 - 7.8-16.1 H VAL 119 - QD1 LEU 389 far 0 45 0 - 7.9-14.9 H GLU 85 - QD1 LEU 345 far 0 96 0 - 9.1-21.6 H VAL 119 - QD1 LEU 89 far 0 45 0 - 9.1-13.3 H ALA 42 - QD1 LEU 345 far 0 98 0 - 9.1-17.4 Violated in 0 structures by 0.00 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.73 A increased from 4.45 A): 1 out of 5 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 3.5-4.7 669=100, 665/3.1=82, 667/3.1=80, 1955/2.1=78...(15) H LEU 87 - QD1 LEU 389 far 5 41 13 - 3.8-9.3 H LEU 87 - QD1 LEU 89 far 0 41 0 - 5.0-7.6 H ARG 46 - QD1 LEU 345 far 0 100 0 - 5.6-16.3 H LEU 87 - QD1 LEU 345 far 0 78 0 - 6.7-19.4 Violated in 3 structures by 0.01 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 4.56 A increased from 3.84 A): 2 out of 12 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 3.0-4.4 4.4=100 H LEU 93 + QD2 LEU 389 OK 31 81 45 85 1.3-8.9 1175/3.1=49, 4.6/3200=49, 444/3185=35, 442/3744=6...(6) H LEU 93 - QD2 LEU 89 poor 7 81 25 34 3.2-7.6 444/3185=16, 1175/370=13, 1863/8.6=10 H LEU 62 - QD2 LEU 89 far 0 98 0 - 5.8-10.8 H LEU 62 - QD2 LEU 389 far 0 98 0 - 6.4-10.5 H GLN 64 - QD2 LEU 389 far 0 90 0 - 7.7-12.6 H LEU 93 - QD2 LEU 345 far 0 85 0 - 8.3-18.2 H LEU 45 - QD2 LEU 345 far 0 100 0 - 8.3-14.5 H GLN 64 - QD2 LEU 89 far 0 90 0 - 8.9-11.8 H GLN 64 - QD2 LEU 345 far 0 93 0 - 9.8-18.7 H LEU 45 - QD2 LEU 89 far 0 98 0 - 9.9-18.9 H LEU 45 - QD2 LEU 389 far 0 98 0 - 9.9-18.6 Violated in 0 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 5.50 A increased from 4.85 A): 1 out of 4 assignments used, quality = 0.82: H ARG 48 + QD2 LEU 45 OK 82 100 83 100 3.8-5.7 748=100, 1958/764=79, 745/6.4=39, 132/7.8=34 H ARG 48 - QD2 LEU 345 far 0 100 0 - 6.8-12.7 H ASP 120 - QD2 LEU 389 far 0 83 0 - 9.4-15.1 H ASP 120 - QD2 LEU 89 far 0 83 0 - 9.7-14.9 Violated in 6 structures by 0.06 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 6 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 2.9-4.4 3.6/764=82, 667/1942=80, 665/3.1=78, 5.1=73...(15) H LEU 87 - QD2 LEU 389 poor 16 62 25 - 2.8-9.6 H LEU 87 - QD2 LEU 89 far 5 62 8 - 3.2-8.1 H ARG 46 - QD2 LEU 345 far 0 100 0 - 6.4-15.4 H LEU 87 - QD2 LEU 345 far 0 65 0 - 8.2-19.2 H LEU 87 - QD2 LEU 45 far 0 65 0 - 9.8-17.9 Violated in 1 structures by 0.00 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.5-3.6 3.6=100 H ARG 46 - HA LEU 345 far 0 90 0 - 5.4-16.9 H LEU 87 - HA LEU 362 far 0 78 0 - 7.5-12.6 H LEU 87 - HA LEU 345 far 0 97 0 - 7.7-19.9 H LEU 87 - HA LEU 62 far 0 78 0 - 8.4-13.0 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 2 out of 8 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-2.8 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.4-2.8 3.0=100 H GLN 64 - HA LEU 62 far 4 72 5 - 3.5-4.8 H LEU 62 - HA LEU 362 far 0 82 0 - 4.0-5.7 H GLN 64 - HA LEU 362 far 0 72 0 - 4.7-7.4 H LEU 93 - HA LEU 62 far 0 64 0 - 4.9-9.9 H LEU 93 - HA LEU 362 far 0 64 0 - 6.4-8.4 H LEU 45 - HA LEU 345 far 0 100 0 - 8.2-15.0 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 5.03 A increased from 4.47 A): 1 out of 2 assignments used, quality = 0.89: H ARG 48 + HA LEU 45 OK 89 100 93 96 3.1-5.2 1954/764=60, 4.3/103=57, 132/673=56, 745/5.3=40 H ARG 48 - HA LEU 345 far 0 100 0 - 6.9-12.9 Violated in 2 structures by 0.05 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 2.9=100 H ARG 46 - HA ARG 346 far 0 100 0 - 7.1-15.6 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.1-2.8 3.4=100 H ARG 46 - QB ARG 346 far 0 100 0 - 4.7-15.1 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-3.7 664/2.1=93, 4.2=91, 661/2.1=75, 397/4.3=52...(15) H ARG 46 - QG ARG 346 far 0 97 0 - 6.0-15.5 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 1.7-3.0 661=90, 664/2.2=89, 666/2.1=87, 2.9/1170=74...(16) H ARG 46 - QD ARG 346 far 0 90 0 - 6.3-14.9 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 13 assignments used, quality = 0.90: H ARG 103 + QD ARG 103 OK 90 90 100 100 2.3-4.2 235/2.5=88, 3.0/3552=67, 3562/2.5=65, 3566/3.3=60...(19) H ILE 100 - QD ARG 103 far 2 95 3 - 4.2-7.3 HZ2 TRP 72 - QD ARG 346 far 0 100 0 - 5.8-16.3 H GLU 67 - QD ARG 346 far 0 87 0 - 6.2-15.8 H GLU 67 - QD ARG 46 far 0 87 0 - 6.7-11.3 QE PHE 47 - QD ARG 46 far 0 100 0 - 6.7-9.0 QE PHE 47 - QD ARG 346 far 0 100 0 - 6.9-11.6 HH2 TRP 72 - QD ARG 346 far 0 63 0 - 7.6-17.7 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 8.5-11.7 H TRP 72 - QD ARG 46 far 0 73 0 - 8.5-11.6 H TRP 72 - QD ARG 346 far 0 73 0 - 9.0-15.5 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 9.4-13.2 H ARG 103 - QD ARG 403 far 0 90 0 - 9.6-17.5 Violated in 2 structures by 0.00 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 8 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 0 60 0 - 3.6-7.2 HB2 PHE 47 - QG ARG 346 far 0 60 0 - 5.5-13.0 HD2 ARG 70 - QG ARG 346 far 0 90 0 - 6.4-17.9 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 6.7-11.3 QD ARG 46 - QG ARG 346 far 0 97 0 - 7.0-15.1 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 9.3-14.7 HB2 PHE 50 - QG ARG 346 far 0 92 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 4 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.0 2.1=100 QB ARG 46 - QG ARG 346 far 0 97 0 - 5.8-13.9 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 9.7-13.9 HB2 LEU 65 - QG ARG 346 far 0 97 0 - 9.9-17.0 Violated in 0 structures by 0.00 A. Peak 1967 from c13no.peaks (1.94, 3.25, 43.81 ppm; 2.75 A): 1 out of 12 assignments used, quality = 0.97: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.3 2.2=100 HB3 ARG 103 - QD ARG 103 poor 16 80 20 - 2.1-3.5 HG LEU 122 - QD ARG 103 far 5 97 5 - 1.9-6.1 HB3 GLU 125 - QD ARG 403 far 0 97 0 - 4.5-27.4 HB3 GLU 125 - QD ARG 103 far 0 97 0 - 5.2-13.8 QB ARG 46 - QD ARG 346 far 0 97 0 - 5.9-13.8 HG LEU 118 - QD ARG 103 far 0 97 0 - 6.1-10.6 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 6.1-8.6 HB3 GLN 101 - QD ARG 403 far 0 87 0 - 7.7-17.9 HB2 LEU 65 - QD ARG 346 far 0 97 0 - 8.8-15.8 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 9.5-12.9 HB2 LEU 93 - QD ARG 103 far 0 96 0 - 9.6-16.0 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 3 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 - 7.0-15.1 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 6 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.8 2.4=100 QD PHE 47 - HB3 PHE 347 far 10 100 10 - 2.5-6.8 QD PHE 47 - HB3 PHE 392 far 0 66 0 - 6.9-10.4 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 7.0-13.3 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 7.5-12.1 HE21 GLN 105 - HB3 PHE 392 far 0 61 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 1970 from c13no.peaks (7.66, 3.04, 39.68 ppm; 4.53 A): 1 out of 6 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.5 4.1=100 H PHE 47 - HB3 PHE 347 far 0 99 0 - 5.1-10.1 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 5.6-18.3 HE21 GLN 64 - HB3 PHE 392 far 0 65 0 - 7.6-13.6 HE21 GLN 64 - HB3 PHE 347 far 0 99 0 - 8.4-19.1 HE21 GLN 64 - HB3 PHE 47 far 0 99 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.1-3.5 4.1=100 H PHE 47 - HB2 PHE 347 far 0 99 0 - 5.7-11.0 HE21 GLN 64 - HB2 PHE 347 far 0 99 0 - 8.2-17.8 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 8.3-14.3 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.7 2.4=100 QD PHE 47 + HB2 PHE 347 OK 21 100 48 44 2.8-7.0 2.2/309=11, 100/4.4=9, ~100=8, ~308=7...(8) 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 2 assignments used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 2.3-3.5 3.7=100 QD PHE 47 - HA PHE 347 poor 5 100 23 23 2.5-8.1 1972/3.0=9, ~309=5, 100/5.6=5, ~308=4 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 4 assignments used, quality = 0.00: QB ALA 63 + HA PHE 347 far 9 95 10 - 3.9-16.3 QG ARG 66 + HA PHE 347 far 3 60 5 - 3.1-14.4 QB ALA 63 + HA PHE 47 far 0 95 0 - 8.1-11.9 QG ARG 66 + HA PHE 47 far 0 60 0 - 8.4-11.1 Violated in 17 structures by 3.09 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 68 + HA PHE 47 OK 87 100 88 100 1.7-4.6 2486=95, 2511/3.7=51, 2512/3.0=47, 2.1/2487=45...(11) QD1 LEU 68 - HA PHE 347 far 2 100 3 - 3.4-9.5 Violated in 3 structures by 0.08 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: HB3 TRP 72 + HB2 PHE 47 far 0 97 0 - 8.4-12.3 HB3 TRP 72 + HB2 PHE 347 far 0 97 0 - 9.3-15.6 Violated in 20 structures by 5.29 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 9 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.6 2.2=100 QB ARG 48 - QD ARG 348 far 2 100 3 - 3.2-9.5 HB2 LEU 86 - QD ARG 348 far 0 78 0 - 5.0-20.0 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 5.5-13.2 HG LEU 86 - QD ARG 348 far 0 85 0 - 5.6-21.5 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 7.7-18.9 HG LEU 86 - QD ARG 48 far 0 85 0 - 7.9-19.3 HB3 GLU 53 - QD ARG 348 far 0 100 0 - 8.2-22.7 HG LEU 87 - QD ARG 348 far 0 78 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 10 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 1.9-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 9 90 10 - 1.9-10.0 QG ARG 48 - QD ARG 348 far 2 95 3 - 2.8-10.4 QB ALA 95 - QD ARG 348 far 0 85 0 - 4.5-9.9 QG ARG 46 - QD ARG 348 far 0 90 0 - 4.7-15.9 QG ARG 46 - QD ARG 48 far 0 90 0 - 5.3-9.0 HG LEU 45 - QD ARG 348 far 0 90 0 - 5.6-17.1 QB ALA 95 - QD ARG 48 far 0 85 0 - 5.9-10.9 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.8-10.9 QB ALA 43 - QD ARG 348 far 0 78 0 - 8.6-15.2 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 1.9-2.1 2.1=100 QD ARG 48 - QG ARG 348 far 2 99 3 - 2.8-10.4 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 1.9-2.6 2.2=100 QD ARG 48 - QB ARG 348 far 2 100 3 - 3.2-9.5 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 5.15 A increased from 4.58 A): 1 out of 3 assignments used, quality = 0.84: QD PHE 47 + QD ARG 48 OK 84 97 88 100 1.8-5.4 2.2/1982=71, 1987/2.1=71, 4.3/744=59, ~1345=56...(10) QD PHE 47 - QD ARG 348 far 10 97 10 - 4.3-10.7 HE21 GLN 105 - QD ARG 348 far 0 73 0 - 9.4-21.9 Violated in 3 structures by 0.03 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 5.39 A increased from 4.79 A): 1 out of 8 assignments used, quality = 0.80: QE PHE 47 + QD ARG 48 OK 80 87 93 100 1.9-5.6 1345/2.5=86, 2.2/1981=82, 1988/2.1=76, ~1987=58...(6) QE PHE 47 - QD ARG 348 far 2 87 3 - 4.5-8.9 H GLU 67 - QD ARG 348 far 0 100 0 - 6.4-16.5 HZ2 TRP 72 - QD ARG 48 far 0 78 0 - 7.9-13.7 H GLU 67 - QD ARG 48 far 0 100 0 - 8.3-13.0 HZ2 TRP 72 - QD ARG 348 far 0 78 0 - 8.6-14.8 HH2 TRP 72 - QD ARG 348 far 0 97 0 - 9.4-17.0 HH2 TRP 72 - QD ARG 48 far 0 97 0 - 9.7-15.7 Violated in 1 structures by 0.01 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 1.6-4.9 5.2=100 H ARG 48 - QD ARG 348 far 7 99 8 - 4.1-12.6 Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 HE ARG 48 - QD ARG 348 far 2 99 3 - 1.8-11.3 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 2.0-4.5 1981/2.1=75, 2.2/1988=72, 4.3/747=70, 1998/3.4=58...(11) QD PHE 47 - QG ARG 348 far 15 100 15 - 3.4-9.1 Violated in 0 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 1 out of 8 assignments used, quality = 0.85: QE PHE 47 + QG ARG 48 OK 85 87 98 100 1.9-5.3 1345/2.9=83, 2.2/1987=82, 1982/2.1=81, ~1981=62...(9) QE PHE 47 - QG ARG 348 far 11 87 13 - 3.5-7.8 H GLU 67 - QG ARG 348 far 2 100 3 - 4.8-15.3 HZ2 TRP 72 - QG ARG 348 far 0 78 0 - 7.5-14.2 H GLU 67 - QG ARG 48 far 0 100 0 - 7.7-11.3 HZ2 TRP 72 - QG ARG 48 far 0 78 0 - 8.1-13.0 HH2 TRP 72 - QG ARG 348 far 0 97 0 - 8.8-16.1 HH2 TRP 72 - QG ARG 48 far 0 97 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.99: H ARG 48 + QG ARG 48 OK 99 100 100 99 1.8-4.0 4.4=99 H ARG 48 - QG ARG 348 far 2 100 3 - 2.6-10.8 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 2 assignments used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.2 2.9=100 HE ARG 48 - QG ARG 348 far 2 99 3 - 3.3-11.7 Violated in 0 structures by 0.00 A. Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.0-2.7 3.3=100 H ARG 48 - QB ARG 348 far 2 100 3 - 3.4-10.5 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 1 assignment used, quality = 0.00: H GLU 53 + QB ARG 348 far 0 78 0 - 9.1-18.7 Violated in 20 structures by 11.42 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 3.2-4.1 4.0=100 H CYS 49 - QB ARG 348 lone 0 100 23 1 3.4-11.8 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 6 assignments used, quality = 0.97: QE PHE 47 + QB ARG 48 OK 97 100 98 99 2.0-4.4 ~1981=58, ~1987=58, 1982/2.2=54, 1988/2.1=53...(7) QE PHE 47 - QB ARG 348 far 12 100 13 - 3.9-7.9 H GLU 67 - QB ARG 348 far 0 83 0 - 5.8-15.3 H GLU 67 - QB ARG 48 far 0 83 0 - 7.7-11.4 HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 8.5-12.6 HZ2 TRP 72 - QB ARG 348 far 0 100 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.67: HE22 GLN 91 + HA ARG 348 OK 67 97 73 95 1.7-8.1 1.7/414=93, 1162/3.3=21, ~1064=17 HE22 GLN 91 - HA ARG 48 far 10 97 10 - 4.8-8.0 Violated in 6 structures by 0.78 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.63: HE21 GLN 91 + HA ARG 348 OK 63 87 75 96 1.7-8.0 414=84, 1.7/1995=69, 1064/3.3=16, ~1162=14 HE21 GLN 91 - HA ARG 48 poor 20 87 23 - 4.0-7.4 HE22 GLN 101 - HA ARG 348 far 0 76 0 - 9.9-16.8 Violated in 6 structures by 0.82 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 3.0-4.1 141/3.6=90, 770=90, 777/3.4=61, 773/6.0=47...(7) H PHE 50 - HA ARG 348 lone 0 99 30 1 3.9-11.1 QD PHE 92 - HA ARG 348 far 0 89 0 - 8.1-11.0 QD PHE 92 - HA ARG 48 far 0 89 0 - 9.4-12.1 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 = 0.96: QD PHE 47 + HA ARG 48 OK 96 97 100 100 1.9-3.4 6.0=74, 1987/3.4=64, 101/5.3=64, 1981/4.3=60...(7) QD PHE 47 - HA ARG 348 far 17 97 18 - 3.3-8.1 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 2 assignments used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 2.3-3.3 3.6=100 H CYS 49 - HA ARG 348 far 2 100 3 - 3.7-11.0 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 2 assignments used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 100 100 2.8-2.9 3.0=100 H ARG 48 - HA ARG 348 far 2 100 3 - 1.8-9.9 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 68 + HA ARG 48 far 0 100 0 - 6.8-10.3 H LEU 68 + HA ARG 348 far 0 100 0 - 6.9-15.4 H LEU 89 + HA ARG 348 far 0 100 0 - 7.9-14.7 H LEU 89 + HA ARG 48 far 0 100 0 - 9.6-14.7 Violated in 20 structures by 2.99 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.50 A increased from 5.10 A): 1 out of 4 assignments used, quality = 0.43: HA ARG 46 + HB2 CYS 49 OK 43 90 50 95 1.7-6.4 2003/1.8=82, 757/760=72 HA ARG 46 - HB2 CYS 349 far 0 90 0 - 5.8-15.6 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 9.4-18.8 HA GLN 91 - HB2 CYS 349 far 0 65 0 - 9.5-15.9 Violated in 8 structures by 0.24 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 5.50 A increased from 4.88 A): 1 out of 3 assignments used, quality = 0.72: HA ARG 46 + HB3 CYS 49 OK 72 92 83 96 2.3-5.8 2002/1.8=82, 757/761=75 HA ARG 46 - HB3 CYS 349 far 2 92 3 - 4.5-16.1 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 9.6-18.7 Violated in 4 structures by 0.09 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 2.7-4.3 4.4=100 H PHE 50 - HB3 CYS 349 far 2 97 3 - 3.8-11.0 HE22 GLN 64 - HB3 CYS 349 far 0 95 0 - 6.7-21.7 HE22 GLN 64 - HB3 CYS 49 far 0 95 0 - 8.5-13.9 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.1-3.1 4.0=100 H CYS 49 - HB3 CYS 349 far 2 96 3 - 1.4-12.2 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 4 assignments used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 2.5-4.3 4.4=100 H PHE 50 - HB2 CYS 349 far 5 97 5 - 4.5-11.1 HE22 GLN 64 - HB2 CYS 349 far 0 95 0 - 6.8-20.5 HE22 GLN 64 - HB2 CYS 49 far 0 95 0 - 7.6-15.0 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.2-3.2 4.0=100 H CYS 49 - HB2 CYS 349 far 2 99 3 - 3.0-12.4 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 0 out of 10 assignments used, quality = 0.00: QB ALA 95 + HB3 PHE 350 far 17 99 18 - 3.0-6.4 QG ARG 48 + HB3 PHE 350 far 13 100 13 - 2.2-12.7 QG ARG 66 + HB3 PHE 350 far 2 65 3 - 4.6-13.5 QG ARG 48 + HB3 PHE 50 far 0 100 0 - 5.0-7.3 QB ALA 95 + HB3 PHE 50 far 0 99 0 - 5.1-10.1 QG ARG 46 + HB3 PHE 50 far 0 60 0 - 5.4-10.9 QG ARG 66 + HB3 PHE 50 far 0 65 0 - 8.1-11.3 QG ARG 46 + HB3 PHE 350 far 0 60 0 - 9.0-15.8 QB ALA 43 + HB3 PHE 50 far 0 98 0 - 9.2-12.5 HG LEU 45 + HB3 PHE 50 far 0 100 0 - 9.8-14.2 Violated in 1 structures by 0.00 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + HB3 PHE 350 far 0 100 0 - 5.3-10.3 QD1 LEU 68 + HB3 PHE 50 far 0 100 0 - 5.5-7.3 Violated in 20 structures by 1.71 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 + HB3 PHE 50 far 2 96 3 - 5.0-7.4 QD1 LEU 65 + HB3 PHE 350 far 0 96 0 - 6.0-8.5 QD2 LEU 45 + HB3 PHE 350 far 0 96 0 - 8.3-15.6 QD2 LEU 45 + HB3 PHE 50 far 0 96 0 - 8.3-11.0 QD2 LEU 89 + HB3 PHE 50 far 0 100 0 - 9.4-14.7 Violated in 20 structures by 0.80 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.87 A increased from 4.33 A): 1 out of 4 assignments used, quality = 0.87: QD2 LEU 65 + HB3 PHE 50 OK 87 100 88 100 2.9-5.1 2370=100, 281/2.5=96, 272/4.4=60, 2014/1.8=59 QD2 LEU 65 - HB3 PHE 350 far 12 100 13 - 4.5-6.9 HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 7.9-11.8 HG2 ARG 44 - HB3 PHE 350 far 0 97 0 - 8.2-14.2 Violated in 4 structures by 0.02 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 5.50 A increased from 4.96 A): 2 out of 7 assignments used, quality = 0.87: QB ALA 95 + HB2 PHE 350 OK 82 100 83 100 2.6-6.2 8165/2.5=100, 8164/4.4=82, 1714=82, 1727/8.1=29...(7) QG ARG 48 + HB2 PHE 50 OK 25 100 28 90 4.1-7.0 777/772=67, 4.3/2026=59, 8.6=26 QB ALA 95 - HB2 PHE 50 poor 15 100 28 54 4.8-8.9 1722/2.5=20, 1723/4.4=18, 1714=15, 8169/2014=14 QG ARG 66 - HB2 PHE 350 far 2 78 3 - 5.5-13.8 QG ARG 48 - HB2 PHE 350 lone 0 100 23 1 1.8-11.5 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 8.9-11.5 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 9.7-14.3 Violated in 2 structures by 0.03 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + HB2 PHE 50 far 0 100 0 - 6.2-8.0 QD1 LEU 68 + HB2 PHE 350 far 0 100 0 - 6.5-10.8 Violated in 20 structures by 2.44 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 5.20 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.87: QD2 LEU 65 + HB2 PHE 50 OK 87 100 88 100 3.6-5.4 281/2.5=98, 2370/1.8=89, 272/4.4=67, 1711/1714=44 QD2 LEU 65 - HB2 PHE 350 poor 19 100 48 39 4.2-7.4 2403/2.5=18, 8169/1714=12, 272/2023=7, 8169/1714=5 HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 7.9-12.7 HG2 ARG 44 - HB2 PHE 350 far 0 97 0 - 8.7-13.8 Violated in 3 structures by 0.02 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 7 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.7 775=99, 772/1.8=86, ~81=30, 141/2025=27...(8) HE22 GLN 64 - HB3 PHE 50 far 3 63 5 - 3.6-9.9 HE22 GLN 64 - HB3 PHE 350 far 2 63 3 - 3.5-16.5 H PHE 50 - HB3 PHE 350 far 0 100 0 - 4.1-9.8 QD PHE 92 - HB3 PHE 350 far 0 85 0 - 6.6-9.6 QD PHE 92 - HB3 PHE 50 far 0 85 0 - 7.7-12.6 HZ PHE 92 - HB3 PHE 350 far 0 99 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 6 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.8-4.5 4.6=100 H ALA 63 - HB3 PHE 350 poor 13 99 48 28 3.7-14.8 75/2.5=9, 2024/1.8=9, 2406/2370=6, 6.4/82=4 H ALA 63 - HB3 PHE 50 far 0 99 0 - 6.7-10.1 H HIS 51 - HB3 PHE 350 far 0 100 0 - 6.7-10.8 H GLU 90 - HB3 PHE 50 far 0 65 0 - 8.4-15.1 H GLU 90 - HB3 PHE 350 far 0 65 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.8 2.5=100 QD PHE 50 - HB3 PHE 350 far 2 100 3 - 3.6-6.9 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.5-6.5 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 6.5-10.8 HD2 HIS 51 - HB3 PHE 350 far 0 89 0 - 8.4-12.5 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 9.3-13.0 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 QE PHE 50 - HB3 PHE 350 far 0 99 0 - 5.1-8.7 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 7 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.4-2.9 772=100, 775/1.8=84, 4.5/781=32, ~81=30...(9) H PHE 50 - HB2 PHE 350 far 2 100 3 - 3.0-8.6 HE22 GLN 64 - HB2 PHE 50 far 2 63 3 - 3.5-10.9 HE22 GLN 64 - HB2 PHE 350 lone 1 63 48 4 1.9-17.2 5.5/79=2 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 6.0-10.3 QD PHE 92 - HB2 PHE 50 far 0 85 0 - 7.8-11.5 HZ PHE 92 - HB2 PHE 350 far 0 99 0 - 8.7-13.4 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 6 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.8 2.5=100 QD PHE 50 - HB2 PHE 350 far 5 100 5 - 2.0-7.8 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 5.5-6.9 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 6.3-11.3 HD2 HIS 51 - HB2 PHE 350 far 0 89 0 - 6.7-13.7 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.5 4.4=100 QE PHE 50 - HB2 PHE 350 poor 13 100 48 28 3.4-9.4 267/1714=9, 272/2014=9, 267/1714=5, 261=5 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.8-4.4 4.6=100 H ALA 63 - HB2 PHE 350 poor 11 93 50 24 3.6-14.9 2018/1.8=9, 75/2.5=9, 6.4/79=3, 76/4.4=2 H HIS 51 - HB2 PHE 350 far 2 97 3 - 5.0-11.0 H ALA 63 - HB2 PHE 50 far 0 93 0 - 6.6-10.9 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 2 assignments used, quality = 0.87: H CYS 49 + HB3 PHE 50 OK 87 87 100 100 4.1-5.2 141/775=85, 2026/1.8=80, 756/3.0=58, 7.2=42...(6) H CYS 49 - HB3 PHE 350 far 2 87 3 - 2.8-11.9 Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.93: H CYS 49 + HB2 PHE 50 OK 93 96 98 100 4.1-5.5 141/772=93, 2025/1.8=81, 756/3.0=65, 7.2=43...(8) H CYS 49 - HB2 PHE 350 far 5 96 5 - 2.9-10.8 Violated in 1 structures by 0.00 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 8 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.6-2.9 3.0=100 HE22 GLN 64 - HA PHE 350 far 0 63 0 - 4.2-18.0 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 4.4-10.2 H PHE 50 - HA PHE 350 far 0 100 0 - 5.2-11.1 QD PHE 92 - HA PHE 350 far 0 85 0 - 8.2-11.7 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 9.5-13.5 QD PHE 92 - HA PHE 50 far 0 85 0 - 9.6-14.3 HZ PHE 92 - HA PHE 350 far 0 99 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 1.7-3.2 3.7=100 HD2 HIS 51 + HA PHE 50 OK 67 89 85 89 3.2-4.3 69=58, 320/796=42, 4.0/2038=34, 4.0/2041=26 QD PHE 50 - HA PHE 350 far 0 100 0 - 3.9-8.1 HD2 HIS 51 - HA PHE 350 far 0 89 0 - 7.0-12.8 QE PHE 92 - HA PHE 350 far 0 60 0 - 7.8-12.5 QE PHE 92 - HA GLU 99 far 0 45 0 - 9.4-14.5 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 6 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.3 796=100, 75/81=37, 781/3.0=35, 784/2038=25...(8) H HIS 51 - HA PHE 350 far 0 100 0 - 5.8-11.2 H ALA 63 - HA PHE 350 far 0 99 0 - 5.9-17.0 H ALA 63 - HA PHE 50 far 0 99 0 - 8.7-11.7 H THR 56 - HA PHE 50 far 0 100 0 - 9.4-11.9 H THR 56 - HA GLU 99 far 0 85 0 - 9.9-27.5 Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 103 - HA GLU 99 far 2 98 3 - 3.8-5.9 QE PHE 47 - HA PHE 350 far 2 85 3 - 4.0-11.3 QE PHE 47 - HA PHE 50 far 0 85 0 - 6.3-9.1 H GLU 67 - HA PHE 350 far 0 61 0 - 7.2-15.6 H GLU 67 - HA PHE 50 far 0 61 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 5.04 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.88: H GLN 101 + HA GLU 99 OK 88 90 98 100 4.3-5.0 454/3.6=82, 453/3.0=65, 4.4/2034=52, 474/5.3=52...(14) H GLY 127 - HA GLU 99 far 2 98 3 - 4.7-21.8 H GLY 127 - HA GLU 399 far 0 98 0 - 6.5-34.6 Violated in 0 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 5.15 A increased from 4.34 A): 1 out of 4 assignments used, quality = 0.66: H ALA 102 + HA GLU 99 OK 66 79 88 95 4.2-5.3 2241/3.4=56, 3437/5.4=48, 467/6.5=43, 3533/8.0=26...(7) H LEU 62 - HA PHE 50 far 0 65 0 - 7.5-10.5 H LEU 62 - HA PHE 350 far 0 65 0 - 8.2-14.1 H GLY 106 - HA GLU 99 far 0 52 0 - 8.8-11.2 Violated in 5 structures by 0.07 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 5.11 A increased from 4.54 A): 1 out of 8 assignments used, quality = 0.90: QG2 ILE 100 + HA GLU 99 OK 90 100 90 100 4.4-5.3 1612/2.5=94, 1674/3.6=80, 1613/3.4=79, 422/5.3=62...(18) QD1 ILE 100 - HA GLU 99 far 0 71 0 - 5.4-6.7 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.7-10.6 QD1 ILE 100 - HA GLU 399 far 0 71 0 - 8.4-17.3 QG1 VAL 88 - HA PHE 350 far 0 85 0 - 8.7-13.5 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 9.0-12.0 QG2 ILE 100 - HA GLU 399 far 0 100 0 - 9.1-17.8 QD2 LEU 118 - HA GLU 99 far 0 97 0 - 9.8-12.1 Violated in 2 structures by 0.02 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 65 + HA PHE 50 far 0 85 0 - 5.3-7.3 QD2 LEU 65 + HA PHE 350 far 0 85 0 - 6.3-8.8 HG2 ARG 44 + HA PHE 350 far 0 81 0 - 9.3-16.1 Violated in 20 structures by 1.23 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + HA PHE 50 far 0 65 0 - 9.2-12.4 QD1 LEU 62 + HA PHE 350 far 0 65 0 - 9.6-15.1 Violated in 20 structures by 5.34 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 HIS 51 - HB3 HIS 351 far 0 100 0 - 8.3-14.1 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 3 assignments used, quality = 0.96: HA PHE 50 + HB3 HIS 51 OK 96 97 100 99 4.1-4.6 796/784=75, 69/4.0=59, 2041/1.8=58, 6.2=43...(6) HA PHE 50 - HB3 HIS 351 far 2 97 3 - 4.4-13.9 HA GLN 64 - HB3 HIS 351 far 0 97 0 - 7.0-21.3 Violated in 0 structures by 0.00 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.5-2.6 3.0=100 HA HIS 51 - HB3 HIS 351 far 0 100 0 - 7.9-13.6 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 4 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 - 7.4-9.1 HB3 CYS 49 - HB2 HIS 351 far 0 100 0 - 7.8-16.0 HB3 HIS 51 - HB2 HIS 351 far 0 100 0 - 8.3-14.1 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 5.50 A increased from 4.62 A): 1 out of 4 assignments used, quality = 0.44: HA PHE 50 + HB2 HIS 51 OK 44 97 45 100 5.5-5.7 2038/1.8=96, 796/4.0=87, 69/4.0=77, 6.2=71...(7) HA PHE 50 - HB2 HIS 351 far 2 97 3 - 5.0-14.6 HA GLN 64 - HB2 HIS 351 far 0 97 0 - 8.4-21.9 HA PRO 98 - HB2 HIS 351 far 0 57 0 - 9.8-15.3 Violated in 20 structures by 0.11 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 4 assignments used, quality = 0.00: HB2 GLN 64 + HB3 HIS 351 far 0 100 0 - 6.3-18.8 HB2 GLN 64 + HB3 HIS 51 far 0 100 0 - 8.6-11.3 QG GLU 54 + HB3 HIS 51 far 0 93 0 - 9.0-10.9 HG2 PRO 97 + HB3 HIS 351 far 0 99 0 - 9.6-12.1 Violated in 20 structures by 3.88 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 5.41 A increased from 4.56 A): 1 out of 8 assignments used, quality = 0.92: QG GLU 53 + HB3 HIS 51 OK 92 100 93 100 4.8-5.8 2086/1.8=89, 2089/4.0=69, 258/5.3=53, 2084/6.0=51...(10) HB2 GLU 60 - HB3 HIS 351 far 0 73 0 - 6.2-20.2 HB3 GLN 64 - HB3 HIS 351 far 0 98 0 - 6.6-20.3 QG GLU 53 - HB3 HIS 351 far 0 100 0 - 7.1-16.3 QB GLU 67 - HB3 HIS 351 far 0 63 0 - 8.5-18.9 HB3 GLN 64 - HB3 HIS 51 far 0 98 0 - 8.8-12.1 HB2 GLU 60 - HB3 HIS 51 far 0 73 0 - 8.9-13.8 QG GLU 90 - HB3 HIS 51 far 0 97 0 - 9.3-20.9 Violated in 2 structures by 0.03 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 5 assignments used, quality = 0.00: HB3 GLU 60 + HB3 HIS 351 far 0 81 0 - 7.1-19.2 HB3 GLU 60 + HB3 HIS 51 far 0 81 0 - 7.7-12.4 HB3 PRO 97 + HB3 HIS 351 far 0 98 0 - 8.2-12.1 HG3 GLN 101 + HB3 HIS 351 far 0 65 0 - 9.6-16.0 QB GLU 54 + HB3 HIS 51 far 0 99 0 - 9.8-11.4 Violated in 20 structures by 3.21 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 91 + HB3 HIS 51 far 0 92 0 - 8.3-16.0 HG2 GLN 91 + HB3 HIS 351 far 0 92 0 - 9.0-12.6 Violated in 20 structures by 4.27 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 0 out of 5 assignments used, quality = 0.00: QG ARG 48 + HB3 HIS 51 far 2 100 3 - 4.9-9.6 QB ALA 95 + HB3 HIS 351 far 0 97 0 - 5.6-7.3 QG ARG 48 + HB3 HIS 351 far 0 100 0 - 6.2-15.8 QB ALA 95 + HB3 HIS 51 far 0 97 0 - 7.3-11.9 QG ARG 46 + HB3 HIS 51 far 0 71 0 - 8.2-12.5 Violated in 19 structures by 1.14 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 4 assignments used, quality = 0.00: HB2 GLN 64 + HB2 HIS 351 far 0 100 0 - 7.3-19.3 QG GLU 54 + HB2 HIS 51 far 0 93 0 - 7.9-9.6 HG2 PRO 97 + HB2 HIS 351 far 0 99 0 - 7.9-10.6 HB2 GLN 64 + HB2 HIS 51 far 0 100 0 - 9.7-12.4 Violated in 20 structures by 3.27 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.84 A increased from 4.56 A): 1 out of 9 assignments used, quality = 0.72: QG GLU 53 + HB2 HIS 51 OK 72 83 88 99 3.6-5.5 2086=74, 2043/1.8=51, 2089/4.0=47, 2092/5.3=35...(12) HB2 GLU 60 - HB2 HIS 351 far 0 99 0 - 5.3-20.4 QG GLU 53 - HB2 HIS 351 far 0 83 0 - 6.5-16.3 HB3 GLN 64 - HB2 HIS 351 far 0 99 0 - 7.8-21.0 QB GLN 59 - HB2 HIS 351 far 0 76 0 - 8.7-18.6 HB2 GLU 60 - HB2 HIS 51 far 0 99 0 - 8.8-13.8 QG GLU 90 - HB2 HIS 51 far 0 99 0 - 9.3-21.5 QB GLU 67 - HB2 HIS 351 far 0 97 0 - 9.8-19.8 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 9.9-12.8 Violated in 5 structures by 0.08 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 5 assignments used, quality = 0.00: HB3 GLU 60 + HB2 HIS 351 far 0 81 0 - 6.4-19.4 HB3 PRO 97 + HB2 HIS 351 far 0 98 0 - 6.4-10.4 HB3 GLU 60 + HB2 HIS 51 far 0 81 0 - 7.8-12.1 QB GLU 54 + HB2 HIS 51 far 0 99 0 - 8.5-10.3 HG3 GLN 101 + HB2 HIS 351 far 0 65 0 - 8.6-14.9 Violated in 20 structures by 2.18 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 4 assignments used, quality = 0.00: QB ARG 48 + HB2 HIS 351 far 0 100 0 - 5.5-16.3 HB3 GLU 53 + HB2 HIS 51 far 0 95 0 - 6.1-8.1 HB3 GLU 53 + HB2 HIS 351 far 0 95 0 - 6.8-19.8 QB ARG 48 + HB2 HIS 51 far 0 100 0 - 7.2-10.3 Violated in 20 structures by 1.48 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 95 + HB2 HIS 351 far 0 99 0 - 5.4-7.2 QG ARG 48 + HB2 HIS 51 far 0 96 0 - 5.9-10.8 QG ARG 48 + HB2 HIS 351 far 0 96 0 - 6.6-16.2 QB ALA 95 + HB2 HIS 51 far 0 99 0 - 7.3-11.7 Violated in 20 structures by 0.95 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.8-3.3 4.0=100 QD PHE 50 - HB3 HIS 51 far 9 95 10 - 4.0-5.5 QD PHE 50 - HB3 HIS 351 far 0 95 0 - 5.0-11.7 HD2 HIS 51 - HB3 HIS 351 far 0 100 0 - 5.8-16.1 QE PHE 92 - HB3 HIS 351 far 0 96 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.61 A increased from 4.34 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 3.9-4.4 4.3=100 H TYR 52 - HB3 HIS 351 far 0 100 0 - 9.1-13.9 Violated in 0 structures by 0.00 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.98: H HIS 51 + HB3 HIS 51 OK 98 99 100 99 2.5-3.2 4.0=94, 796/2038=45, 320/4.0=40, 75/6.4=17...(7) H HIS 51 - HB3 HIS 351 far 0 99 0 - 5.9-14.1 H THR 56 - HB3 HIS 351 far 0 90 0 - 8.8-21.1 H THR 56 - HB3 HIS 51 far 0 90 0 - 9.0-11.1 H ALA 63 - HB3 HIS 351 far 0 100 0 - 9.0-20.5 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 3.9-4.0 4.0=100 QD PHE 50 - HB2 HIS 51 far 0 95 0 - 4.5-6.2 QD PHE 50 - HB2 HIS 351 far 0 95 0 - 5.5-12.1 HD2 HIS 51 - HB2 HIS 351 far 0 100 0 - 5.6-16.7 QE PHE 92 - HB2 HIS 351 far 0 96 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 4.16 A increased from 3.92 A): 1 out of 5 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 3.6-4.0 4.0=100 H HIS 51 - HB2 HIS 351 far 0 99 0 - 5.8-14.6 H THR 56 - HB2 HIS 351 far 0 90 0 - 7.3-21.2 H THR 56 - HB2 HIS 51 far 0 90 0 - 7.9-10.3 H ALA 63 - HB2 HIS 351 far 0 100 0 - 9.6-20.8 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 2 assignments used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 2.6-3.5 4.3=100 H TYR 52 - HB2 HIS 351 far 0 99 0 - 9.6-13.5 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 352 OK 100 100 100 100 2.4-3.7 1713=100, 8175/2.1=86, 1727/791=55, 8176/3.9=51...(14) QB ALA 95 - QB TYR 52 far 0 100 0 - 4.5-8.7 QG ARG 48 - QB TYR 352 far 0 100 0 - 6.2-14.4 QG ARG 48 - QB TYR 52 far 0 100 0 - 6.2-11.7 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 5.50 A increased from 4.63 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + QB TYR 352 OK 97 100 98 100 3.2-5.4 1749=100, 252/2.1=100, 240/3.9=83, ~251=73...(11) QD2 LEU 96 - QB TYR 52 far 0 100 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 1 out of 13 assignments used, quality = 0.99: HD2 PRO 97 + QB TYR 352 OK 99 99 100 100 2.3-3.6 40/2.1=98, ~241=71, 1.8/3382=67, ~243=61...(13) HA3 GLY 94 - QB TYR 52 poor 18 73 50 48 2.4-15.2 3.4/1114=22, 1715/1713=15, 789/791=9, 3341/3343=8...(6) HD3 PRO 58 - QB TYR 52 far 15 100 15 - 4.3-6.8 HD3 PRO 98 - QB TYR 352 far 0 76 0 - 5.4-7.6 HA3 GLY 94 - QB TYR 352 far 0 73 0 - 5.9-9.0 HA GLU 54 - QB TYR 52 far 0 85 0 - 5.9-7.0 HD3 PRO 58 - QB TYR 352 far 0 100 0 - 6.3-13.0 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 7.0-16.7 HA GLU 54 - QB TYR 352 far 0 85 0 - 8.0-15.8 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.0-10.8 HA ARG 48 - QB TYR 352 far 0 78 0 - 8.1-14.2 HD2 PRO 97 - QB TYR 52 far 0 99 0 - 8.8-11.5 QA GLY 128 - QB TYR 352 far 0 68 0 - 9.4-22.7 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 4.10 A increased from 3.45 A): 2 out of 16 assignments used, quality = 0.74: QB ALA 63 + HA GLN 64 OK 60 62 98 99 3.7-4.1 1697/3.0=73, 5.0=56, 2321/3.7=50, 934/3.6=34...(10) QB ALA 117 + HA GLU 114 OK 35 59 93 64 2.1-4.7 1296/577=50, 1693/6.9=18, 5.8/3882=10 QB ALA 117 - HA GLU 414 far 1 59 3 - 3.0-7.9 QB ALA 63 - HA GLN 364 far 0 62 0 - 4.3-11.0 QG ARG 108 - HA GLU 414 far 0 65 0 - 4.7-15.5 QB ALA 63 - HA TYR 352 far 0 95 0 - 5.0-16.3 HG3 ARG 70 - HA GLN 364 far 0 67 0 - 5.8-15.7 HB3 LEU 68 - HA GLN 64 far 0 50 0 - 6.0-11.0 HB2 LEU 96 - HA TYR 352 far 0 99 0 - 6.0-9.0 HB3 LEU 68 - HA GLN 364 far 0 50 0 - 6.1-15.9 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 7.1-15.7 QG ARG 108 - HA GLU 114 far 0 65 0 - 7.2-11.6 QB ALA 63 - HA GLU 414 far 0 60 0 - 8.8-14.5 QB ALA 63 - HA TYR 52 far 0 95 0 - 8.9-10.5 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 9.4-12.9 HB2 LEU 96 - HA GLU 414 far 0 65 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.2 2.1=100 QD TYR 52 - QB TYR 352 far 0 98 0 - 7.2-10.0 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 3.9-3.9 3.9=100 QE TYR 52 - QB TYR 352 far 0 100 0 - 7.2-11.3 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.41 A increased from 5.09 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 50 + QB TYR 52 OK 89 97 93 100 2.5-5.5 2071/2.5=86, 262=84, 1723/1713=60, 797/4.0=56...(10) QE PHE 50 - QB TYR 352 far 14 97 15 - 4.8-10.0 Violated in 3 structures by 0.04 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.3 3.4=100 H TYR 52 - QB TYR 352 far 0 100 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.4-3.7 4.0=100 H GLU 54 - QB TYR 52 far 0 93 0 - 5.1-6.6 H GLU 53 - QB TYR 352 far 0 100 0 - 6.0-13.3 H GLU 54 - QB TYR 352 far 0 93 0 - 8.3-16.2 Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 5.06 A increased from 4.76 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.7-5.0 2.2/41=99, 5.7=72, ~62=52, ~149=52...(11) QE TYR 52 - HA TYR 352 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 3.0-3.3 3.7=100 QD TYR 52 - HA TYR 352 far 0 92 0 - 8.0-11.0 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 5.24 A increased from 4.65 A): 1 out of 13 assignments used, quality = 0.94: QD PHE 50 + HA TYR 52 OK 94 97 98 100 4.2-5.2 2.2/2071=88, ~262=65, ~2065=50, 152/2.9=46...(10) HD2 HIS 51 - HA TYR 52 far 15 100 15 - 4.9-6.5 QD PHE 50 - HA GLN 64 poor 13 64 20 - 4.5-8.1 QD PHE 50 - HA GLN 364 poor 12 64 40 47 3.7-13.0 80/3.0=27, 275/3.0=11, 2403/6.1=9, 75/5.8=5...(6) QE PHE 92 - HA GLU 414 far 1 59 3 - 4.9-11.6 QE PHE 92 - HA GLU 114 far 0 59 0 - 5.5-7.5 QE PHE 92 - HA TYR 352 far 0 93 0 - 5.9-10.1 QD PHE 50 - HA TYR 352 far 0 97 0 - 6.4-9.5 HD2 HIS 51 - HA GLN 364 far 0 70 0 - 6.7-19.7 QE PHE 92 - HA GLN 364 far 0 61 0 - 7.9-11.6 QE PHE 92 - HA GLN 64 far 0 61 0 - 8.3-15.1 HD2 HIS 51 - HA TYR 352 far 0 100 0 - 9.5-14.3 QE PHE 92 - HA TYR 52 far 0 93 0 - 9.8-13.1 Violated in 4 structures by 0.02 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.62 A increased from 4.11 A): 1 out of 4 assignments used, quality = 0.92: QE PHE 50 + HA TYR 52 OK 92 100 93 100 2.3-4.8 262/2.5=80, 265/2084=61, 2.2/2070=53, 797/2073=48...(10) QE PHE 50 - HA GLN 364 far 0 69 0 - 5.6-12.7 QE PHE 50 - HA GLN 64 far 0 69 0 - 5.7-8.1 QE PHE 50 - HA TYR 352 far 0 100 0 - 5.7-9.5 Violated in 2 structures by 0.03 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 H TYR 52 - HA TYR 352 far 0 100 0 - 7.2-13.7 H GLN 71 - HA GLN 364 far 0 68 0 - 8.1-17.0 H TYR 52 - HA GLN 364 far 0 69 0 - 8.4-20.5 H GLN 71 - HA GLN 64 far 0 68 0 - 9.2-13.2 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 2.1-2.3 799=94, 61/41=40, 2093/2084=32, 797/2071=17...(6) H GLU 54 - HA TYR 52 far 0 93 0 - 5.7-6.4 H ARG 44 - HA GLN 364 far 0 41 0 - 8.4-18.1 H GLU 53 - HA TYR 352 far 0 100 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.95: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.6-4.0 1624=93, 1294/3.0=79, ~533=33, ~1693=33...(6) QG2 THR 56 - HA GLU 53 poor 20 65 33 93 3.8-5.9 ~2101=33, 1775/3.0=33, ~2103=32, ~2120=30...(12) QB ALA 116 - HA ALA 417 far 0 96 0 - 5.8-9.8 QG2 THR 56 - HA GLU 353 far 0 65 0 - 6.1-16.0 QG2 THR 56 - HA ALA 417 far 0 62 0 - 6.8-13.9 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 5 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.4 2.5=100 QB ARG 48 - QG GLU 353 far 0 97 0 - 7.9-17.1 HG2 ARG 123 - QG GLU 353 far 0 63 0 - 8.6-14.0 HB3 GLU 53 - QG GLU 353 far 0 100 0 - 9.2-14.9 QB ARG 48 - QG GLU 53 far 0 97 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + QG GLU 53 far 0 99 0 - 4.1-5.3 QB ALA 55 + QG GLU 353 far 0 99 0 - 7.3-15.6 Violated in 20 structures by 1.26 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 4.43 A increased from 3.94 A): 1 out of 5 assignments used, quality = 0.96: QG2 THR 56 + QG GLU 53 OK 96 99 98 100 1.9-4.5 2.1/2103=77, 2081/2.5=73, 827/823=55, 4.0/814=52...(15) QG2 THR 56 - QG GLU 353 far 0 99 0 - 5.4-13.9 HB3 LEU 62 - QG GLU 53 far 0 76 0 - 9.2-15.3 HB3 LEU 62 - QG GLU 353 far 0 76 0 - 9.4-17.7 HG3 GLN 91 - QG GLU 53 far 0 96 0 - 9.9-17.3 Violated in 1 structures by 0.00 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 96 + QG GLU 353 far 0 100 0 - 7.1-10.7 QG2 ILE 100 + QG GLU 353 far 0 87 0 - 8.2-10.3 HB3 LEU 96 + QG GLU 53 far 0 100 0 - 8.4-16.9 QG1 VAL 88 + QG GLU 353 far 0 97 0 - 9.6-14.9 Violated in 20 structures by 2.64 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 8 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 3.4-9.2 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 5.8-9.4 HB2 GLU 60 - HB3 GLU 353 far 0 57 0 - 7.1-16.9 QB GLN 71 - HG2 ARG 378 far 0 66 0 - 7.7-18.6 HG3 MET 83 - HG2 ARG 378 far 0 76 0 - 8.7-16.9 QG GLU 53 - HB3 GLU 353 far 0 100 0 - 9.2-14.9 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 10.0-13.9 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 = 0.86: QG2 THR 56 + HB3 GLU 53 OK 86 93 93 99 1.9-4.6 2078/2.5=60, 2.1/2101=60, 4.0/816=41, ~2103=41...(13) QG2 THR 56 - HB3 GLU 353 far 0 93 0 - 7.5-14.3 Violated in 3 structures by 0.03 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 5.27 A increased from 4.22 A): 2 out of 8 assignments used, quality = 0.89: QG2 THR 56 + HB2 GLU 53 OK 86 93 93 100 1.7-5.3 2081/1.8=98, 2078/2.5=87, ~2101=69, 4.0/815=67...(16) ?HB3 LEU 73 + QB ARG 70 OK 22 71 93 33 3.2-6.6 998/995=16, 1905/2.5=10, 1902/2.5=6, 752/8.9=5 ?HB3 LEU 73 - QB ARG 370 lone 4 71 60 10 1.4-8.1 998/995=5, 1905/2.5=3 HG3 GLN 91 - QB ARG 370 far 0 70 0 - 6.8-15.5 QG2 THR 56 - HB2 GLU 353 far 0 93 0 - 7.6-15.5 HB3 LEU 62 - QB ARG 370 far 0 72 0 - 9.3-16.7 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 9.6-15.0 HB3 LEU 62 - HB2 GLU 53 far 0 89 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 12 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.4 2.5=100 ?HB3 LEU 73 - QB ARG 370 poor 17 43 40 - 1.4-8.1 ?HB3 LEU 73 - QB ARG 70 far 6 43 15 - 3.2-6.6 HG3 ARG 70 - QB ARG 370 far 4 72 5 - 1.7-8.6 HB3 ARG 78 - QB ARG 370 far 0 72 0 - 6.4-14.3 QB ALA 63 - QB ARG 370 far 0 86 0 - 7.4-13.8 QB ALA 63 - HB2 GLU 353 far 0 100 0 - 7.5-19.8 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 7.9-13.6 QB ALA 63 - QB ARG 70 far 0 86 0 - 8.2-12.3 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 9.0-14.1 HB2 LEU 96 - HB2 GLU 353 far 0 100 0 - 9.4-13.7 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 9.6-21.0 Violated in 0 structures by 0.00 A. Peak 2084 from c13no.peaks (4.10, 2.15, 36.37 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.96: HA TYR 52 + QG GLU 53 OK 96 100 98 99 3.1-4.0 2073/2093=71, 41/2088=50, 2071/265=46, 5.3/96=41...(10) HD2 PRO 58 - QG GLU 53 far 0 98 0 - 6.4-9.2 HA ALA 63 - QG GLU 353 far 0 100 0 - 7.9-19.9 HA GLN 64 - QG GLU 353 far 0 83 0 - 8.5-19.5 HA TYR 52 - QG GLU 353 far 0 100 0 - 8.8-13.1 HA GLN 64 - QG GLU 53 far 0 83 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.50 A increased from 5.18 A): 0 out of 9 assignments used, quality = 0.00: HA GLU 54 + QG GLU 53 far 0 100 0 - 5.9-6.1 HD2 PRO 97 + QG GLU 353 far 0 99 0 - 5.9-7.8 HD3 PRO 58 + QG GLU 53 far 0 97 0 - 6.7-9.6 QA GLY 128 + QG GLU 353 far 0 96 0 - 6.7-24.4 HD3 PRO 98 + QG GLU 53 far 0 98 0 - 7.0-21.4 HD3 PRO 98 + QG GLU 353 far 0 98 0 - 8.0-12.3 HD2 PRO 97 + QG GLU 53 far 0 99 0 - 8.6-16.7 HA ARG 48 + QG GLU 353 far 0 99 0 - 8.6-16.9 HA ARG 48 + QG GLU 53 far 0 99 0 - 9.8-11.9 Violated in 4 structures by 0.01 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.90: HB2 HIS 51 + QG GLU 53 OK 90 100 90 100 3.6-5.5 2048=83, 1.8/2043=71, 4.0/2089=61, 5.3/258=49...(12) HB2 HIS 51 - QG GLU 353 far 0 100 0 - 6.5-16.3 Violated in 3 structures by 0.05 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.50 A increased from 5.20 A): 1 out of 2 assignments used, quality = 0.69: QE TYR 52 + QG GLU 53 OK 69 99 70 100 5.1-5.8 2.2/2088=93, 2068/2084=64, 400/823=63, 1769/2078=55...(13) QE TYR 52 - QG GLU 353 far 0 99 0 - 9.5-13.2 Violated in 12 structures by 0.06 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.91: QD TYR 52 + QG GLU 53 OK 91 99 93 100 3.8-4.7 61/2093=74, 41/2084=63, 2.2/2087=54, 248/2078=37...(13) QD TYR 52 - QG GLU 353 far 0 99 0 - 7.9-13.0 Violated in 2 structures by 0.01 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.73 A increased from 4.21 A): 1 out of 5 assignments used, quality = 0.93: HD2 HIS 51 + QG GLU 53 OK 93 100 98 95 3.3-4.8 4.2/258=56, 4.0/2086=51, 4.0/2043=46, 7.5/2084=24...(8) QD PHE 50 - QG GLU 53 far 9 93 10 - 4.2-6.5 QD PHE 50 - QG GLU 353 far 0 93 0 - 7.2-10.7 QE PHE 92 - QG GLU 353 far 0 97 0 - 7.4-12.3 HD2 HIS 51 - QG GLU 353 far 0 100 0 - 9.4-13.8 Violated in 3 structures by 0.01 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.50 A increased from 5.27 A): 1 out of 2 assignments used, quality = 0.68: QE PHE 50 + QG GLU 53 OK 68 76 93 97 2.8-5.9 265=76, 797/2093=52, 262/6.5=36, 2071/2084=26...(7) QE PHE 50 - QG GLU 353 far 0 76 0 - 7.3-11.0 Violated in 4 structures by 0.03 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.38 A increased from 4.12 A): 2 out of 6 assignments used, quality = 0.96: H THR 56 + QG GLU 53 OK 94 95 100 100 3.5-4.3 814=91, 815/2.5=66, 2094/2.5=58, 2119/2103=55...(11) H HIS 51 + QG GLU 53 OK 26 100 28 96 4.3-5.5 4.0/2086=43, 320/2089=42, 784/2043=39, 76/265=38...(9) H ALA 63 - QG GLU 353 far 0 100 0 - 8.1-17.9 H ALA 63 - QG GLU 53 far 0 100 0 - 8.5-12.8 H THR 56 - QG GLU 353 far 0 95 0 - 8.8-16.5 H HIS 51 - QG GLU 353 far 0 100 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: HE1 HIS 51 + QG GLU 53 OK 100 100 100 100 2.3-3.3 258=90, 259/2.5=64, 260/2.5=63, 4.2/2089=55...(8) H GLN 64 - QG GLU 53 far 0 68 0 - 7.8-12.6 H GLN 64 - QG GLU 353 far 0 68 0 - 8.3-17.8 Violated in 0 structures by 0.00 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.94: H GLU 53 + QG GLU 53 OK 94 100 95 99 2.2-3.3 801=62, 3.0/96=57, 802/2.5=48, 2073/2084=38...(13) H GLU 54 - QG GLU 53 far 0 97 0 - 3.7-4.6 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 4 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 1.8-3.7 816=85, 815/1.8=77, 814/2.5=67, 4.0/2081=65...(11) H HIS 51 - HB3 GLU 53 far 0 97 0 - 6.2-8.2 H HIS 51 - HB3 GLU 353 far 0 97 0 - 9.8-17.5 H ALA 63 - HB3 GLU 53 far 0 99 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 4.06 A increased from 3.61 A): 2 out of 3 assignments used, quality = 1.00: H GLU 53 + HB3 GLU 53 OK 99 99 100 100 2.6-3.9 4.0=100 H GLU 54 + HB3 GLU 53 OK 86 89 100 97 2.4-4.1 4.6=67, 718/3.0=63, 2097/1.8=41, 4.6/810=26...(8) H GLU 53 - HB3 GLU 353 far 0 99 0 - 9.7-15.4 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 1.8-3.7 815=94, 816/1.8=79, 814/2.5=78, 1707/1709=70...(12) H HIS 51 - HB2 GLU 53 far 0 100 0 - 7.0-8.5 H GLU 90 - QB ARG 70 far 0 58 0 - 9.1-15.0 H ALA 63 - QB ARG 370 far 0 86 0 - 9.2-16.1 H GLU 90 - QB ARG 370 far 0 58 0 - 9.5-16.0 H ALA 63 - QB ARG 70 far 0 86 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.74 A increased from 3.52 A): 2 out of 4 assignments used, quality = 0.94: H GLU 53 + HB2 GLU 53 OK 76 99 78 98 2.5-3.9 4.0=81, 2093/2.5=69, ~96=29, 2073/6.1=23...(9) H GLU 54 + HB2 GLU 53 OK 74 89 88 95 2.2-4.0 718/3.0=55, 4.6=53, 4.6/802=35, 2095/1.8=30...(10) H ARG 44 - QB ARG 370 far 0 46 0 - 6.0-13.7 H ARG 44 - QB ARG 70 far 0 46 0 - 7.0-11.3 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 4 assignments used, quality = 0.65: H GLN 71 + QB ARG 70 OK 52 53 100 98 1.5-3.6 4.0=83, 222/3.3=37, 274/3.2=27, 273/3.2=20...(9) H ARG 74 + QB ARG 70 OK 28 74 40 94 2.7-6.0 995=60, 2610/2.5=41, 2604/2.5=40, 3659/2.5=36...(8) H ARG 74 - QB ARG 370 far 13 74 18 - 1.5-9.0 H GLN 71 - QB ARG 370 far 5 53 10 - 1.0-9.7 Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.8-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 85 89 100 96 2.1-2.5 718=87, 4.8/96=30, 2097/3.0=23, 2095/3.0=19...(7) 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 4 assignments used, quality = 0.87: HB3 GLU 53 + HB THR 56 OK 87 97 90 100 1.9-5.3 2081/2.1=80, 2.5/2103=76, 1.8/2102=60, 2094/2119=50...(16) HG2 ARG 123 - HB THR 356 far 0 83 0 - 5.6-14.2 QB ARG 48 - HB THR 356 far 0 85 0 - 8.7-21.9 HB3 ARG 124 - HB THR 356 far 0 100 0 - 10.0-20.5 Violated in 2 structures by 0.05 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.56 A increased from 4.06 A): 2 out of 8 assignments used, quality = 0.78: HB2 GLU 53 + HB THR 56 OK 72 78 93 100 1.9-4.5 1.8/2101=78, 2.5/2103=75, ~2081=59, 815/4.1=54...(14) HB3 GLU 60 + HB THR 56 OK 22 98 23 100 4.2-5.7 2233/2.1=86, 3.0/2104=70, 3.0/2105=68, ~2465=60...(13) QB GLU 54 - HB THR 56 far 0 78 0 - 6.1-7.5 QB ARG 123 - HB THR 356 far 0 78 0 - 6.8-13.7 HB3 PRO 98 - HB THR 56 far 0 99 0 - 7.3-28.6 HB3 PRO 126 - HB THR 356 far 0 93 0 - 7.5-25.5 HB3 GLU 60 - HB THR 356 far 0 98 0 - 7.8-14.2 HG LEU 93 - HB THR 56 far 0 100 0 - 10.0-22.4 Violated in 0 structures by 0.00 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.26 A increased from 4.01 A): 1 out of 6 assignments used, quality = 0.99: QG GLU 53 + HB THR 56 OK 99 100 100 100 2.1-4.2 2078/2.1=68, 2.5/2101=61, 2.5/2102=47, 823/4.4=47...(15) HB2 GLU 60 - HB THR 56 poor 18 78 23 - 3.1-7.0 HB2 GLU 60 - HB THR 356 far 0 78 0 - 6.4-14.6 QG GLU 53 - HB THR 356 far 0 100 0 - 8.4-17.3 HB3 GLN 64 - HB THR 56 far 0 99 0 - 8.9-11.8 QB GLU 67 - HB THR 356 far 0 68 0 - 9.4-18.4 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 5 assignments used, quality = 0.27: HG2 GLU 60 + HB THR 56 OK 27 100 28 100 2.3-7.0 2231/2.1=79, ~1765=57, ~2229=56, ~2233=40...(12) HG2 GLU 60 - HB THR 356 far 0 100 0 - 7.2-16.4 HB2 PRO 58 - HB THR 356 far 0 92 0 - 7.7-16.1 HB2 PRO 58 - HB THR 56 far 0 92 0 - 8.2-9.7 HB2 PRO 98 - HB THR 56 far 0 98 0 - 8.8-29.3 Violated in 13 structures by 1.21 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 7 assignments used, quality = 0.35: HG3 GLU 60 + HB THR 56 OK 35 95 38 100 2.0-5.8 1765/2.1=83, ~2231=58, ~2233=42, ~2465=40...(11) HG2 GLN 101 - HB THR 56 far 0 99 0 - 6.5-24.1 HG3 GLU 60 - HB THR 356 far 0 95 0 - 6.7-16.1 HB2 PRO 58 - HB THR 356 far 0 68 0 - 7.7-16.1 HB2 PRO 58 - HB THR 56 far 0 68 0 - 8.2-9.7 QG GLU 99 - HB THR 356 far 0 60 0 - 8.9-11.9 QG GLU 99 - HB THR 56 far 0 60 0 - 9.0-22.2 Violated in 11 structures by 0.51 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.8-4.0 4.5=84, 1707/3.0=76, 8150/3.0=68, 5.2/704=45...(10) Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 5.41 A increased from 4.55 A): 2 out of 5 assignments used, quality = 0.84: HB2 GLU 60 + HA THR 56 OK 72 78 93 100 2.8-5.7 2236/3.2=68, 3.0/2108=68, ~2233=67, ~1767=55...(11) QG GLU 53 + HA THR 56 OK 42 100 43 100 4.7-6.4 2103/3.0=87, 814/3.0=84, 2078/3.2=82, 823/3.6=82...(18) QG GLU 53 - HA THR 356 far 0 100 0 - 6.5-18.0 HB2 GLU 60 - HA THR 356 far 0 78 0 - 7.4-13.3 HB3 GLN 64 - HA THR 56 far 0 99 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.50 A increased from 5.02 A): 1 out of 5 assignments used, quality = 0.82: HG3 GLU 60 + HA THR 56 OK 82 100 83 100 3.1-6.0 2229/3.2=91, ~2231=69, ~2104=67, 2105/3.0=64...(12) HG2 GLN 101 - HA THR 56 far 0 71 0 - 6.1-23.9 QG GLU 99 - HA THR 56 far 0 97 0 - 6.7-22.6 HG3 GLU 60 - HA THR 356 far 0 100 0 - 8.6-14.8 QG GLU 99 - HA THR 356 far 0 97 0 - 9.3-12.4 Violated in 4 structures by 0.07 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.50 A increased from 5.04 A): 2 out of 9 assignments used, quality = 0.91: HB3 GLU 60 + HA THR 56 OK 80 95 85 100 3.5-6.7 2233/3.2=86, 3.0/2108=70, ~2465=66, ~2236=66...(13) HB2 GLU 53 + HA THR 56 OK 56 87 65 100 4.0-6.3 815/3.0=88, ~2081=66, 2102/3.0=64, ~2101=63...(17) QB ARG 123 - HA THR 356 far 13 87 15 - 4.3-13.9 HB3 PRO 126 - HA THR 356 far 0 97 0 - 5.8-26.2 HB3 PRO 98 - HA THR 56 far 0 100 0 - 6.7-29.0 QB GLU 54 - HA THR 56 far 0 68 0 - 6.8-7.1 QB GLU 54 - HA THR 356 far 0 68 0 - 8.5-18.9 HB2 GLU 53 - HA THR 356 far 0 87 0 - 8.6-19.9 HB3 GLU 60 - HA THR 356 far 0 95 0 - 9.1-12.7 Violated in 2 structures by 0.02 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 5 assignments used, quality = 0.00: HG2 ARG 123 + HA THR 356 far 11 89 13 - 3.1-14.5 HB2 LEU 122 + HA THR 356 far 0 98 0 - 8.7-17.8 HB ILE 100 + HA THR 56 far 0 73 0 - 9.2-22.3 HG2 GLN 91 + HA THR 56 far 0 100 0 - 9.4-21.6 HB ILE 100 + HA THR 356 far 0 73 0 - 10.0-13.4 Violated in 17 structures by 4.02 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 9 assignments used, quality = 0.00: HD3 PRO 98 - HA THR 56 far 12 99 13 - 3.9-27.3 HD2 PRO 97 - HA THR 56 lone 4 76 33 17 3.6-22.0 1764/704=17 HD3 PRO 58 - HA THR 56 far 0 68 0 - 6.1-7.5 HA GLU 54 - HA THR 56 far 0 97 0 - 6.2-6.9 HD2 PRO 126 - HA THR 356 far 0 85 0 - 6.8-24.1 QA GLY 128 - HA THR 356 far 0 100 0 - 7.3-25.2 HD3 PRO 58 - HA THR 356 far 0 68 0 - 7.6-15.2 HD2 PRO 97 - HA THR 356 far 0 76 0 - 7.8-10.5 HA GLU 54 - HA THR 356 far 0 97 0 - 7.8-20.4 Violated in 12 structures by 0.58 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: HG LEU 96 + QB ALA 55 far 0 83 0 - 7.7-19.9 HB2 ARG 124 + QB ALA 355 far 0 100 0 - 8.1-18.1 QB ALA 61 + QB ALA 55 far 0 100 0 - 8.5-9.6 QB ALA 61 + QB ALA 355 far 0 100 0 - 9.8-12.5 Violated in 20 structures by 4.53 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 5.20 A increased from 4.63 A): 1 out of 10 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.9-5.0 5.0=100 QA GLY 128 - QB ALA 355 far 2 99 3 - 3.3-20.5 HD3 PRO 98 - QB ALA 55 lone 1 100 43 3 3.4-24.6 2117/2.1=1 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 5.7-19.9 HD2 PRO 126 - QB ALA 355 far 0 98 0 - 6.2-20.2 HA GLU 54 - QB ALA 355 far 0 100 0 - 7.5-18.1 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.7-8.5 HD2 PRO 97 - QB ALA 355 far 0 95 0 - 8.4-10.3 HD3 PRO 58 - QB ALA 355 far 0 90 0 - 8.5-14.8 QA GLY 128 - QB ALA 55 far 0 99 0 - 9.4-27.1 Violated in 0 structures by 0.00 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 + HA ALA 55 far 0 85 0 - 4.9-6.1 QG2 THR 56 + HA ALA 355 far 0 85 0 - 9.8-13.3 Violated in 20 structures by 1.53 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.98: QB GLU 54 + HA ALA 55 OK 98 100 100 98 3.9-4.1 808/2.9=79, 5.3=65, 2.5/2117=65, 8.9/2124=13 HB3 PRO 97 - HA ALA 55 poor 19 83 23 - 3.3-25.8 HB3 PRO 98 - HA ALA 55 poor 14 68 20 - 3.7-30.7 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 7.5-9.4 QB GLU 54 - HA ALA 355 far 0 100 0 - 8.6-18.6 Violated in 0 structures by 0.00 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 4 assignments used, quality = 0.00: HB3 GLU 125 + HA ALA 355 far 0 95 0 - 6.5-19.0 HB3 GLN 101 + HA ALA 55 far 0 63 0 - 6.6-26.8 HB2 ARG 124 + HA ALA 355 far 0 71 0 - 8.1-19.5 HG LEU 122 + HA ALA 355 far 0 96 0 - 9.7-19.1 Violated in 20 structures by 5.69 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 9 assignments used, quality = 0.99: HA GLU 54 + HA ALA 55 OK 99 100 100 99 4.6-4.7 2.5/2115=74, 5.4=69, 2186/3.6=56, ~808=47...(9) HD3 PRO 98 - HA ALA 55 lone 1 100 50 2 1.8-28.7 QA GLY 128 - HA ALA 355 far 0 99 0 - 5.0-22.6 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 5.8-23.0 HD2 PRO 126 - HA ALA 355 far 0 98 0 - 6.1-22.0 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.4-9.2 HD3 PRO 58 - HA ALA 355 far 0 90 0 - 8.8-16.3 HA GLU 54 - HA ALA 355 far 0 100 0 - 8.8-20.5 HD2 PRO 97 - HA ALA 355 far 0 95 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.52: H GLY 57 + HB THR 56 OK 52 63 85 97 1.8-4.4 4.4=81, 827/2.1=47, 4.6/2119=44, 823/2103=28...(8) HE21 GLN 64 - HB THR 56 far 0 99 0 - 5.3-8.2 HE21 GLN 101 - HB THR 56 far 0 76 0 - 7.1-21.9 HE21 GLN 59 - HB THR 56 far 0 68 0 - 7.9-11.5 HE21 GLN 64 - HB THR 356 far 0 99 0 - 9.4-17.2 HE21 GLN 101 - HB THR 356 far 0 76 0 - 9.8-18.6 Violated in 4 structures by 0.05 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.86: H THR 56 + HB THR 56 OK 86 87 100 99 2.2-2.9 4.1=80, 1773/2.1=61, 3.6/8150=39, ~704=35...(10) H HIS 51 - HB THR 56 far 0 98 0 - 5.6-9.7 H ALA 63 - HB THR 56 far 0 99 0 - 8.2-11.6 H HIS 51 - HB THR 356 far 0 98 0 - 8.6-19.7 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 5.13 A increased from 4.82 A): 1 out of 5 assignments used, quality = 0.72: H GLU 53 + HB THR 56 OK 72 83 88 99 1.5-5.5 4.0/2101=65, 4.4/2103=63, 4.0/2102=50, 2130/6.2=38...(10) H GLN 59 - HB THR 56 far 0 78 0 - 7.0-9.4 H GLY 127 - HB THR 356 far 0 78 0 - 7.9-25.7 H GLU 53 - HB THR 356 far 0 83 0 - 8.4-17.5 H GLN 101 - HB THR 56 far 0 60 0 - 9.2-24.3 Violated in 3 structures by 0.03 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 2.5-3.6 3.6=100 HE21 GLN 64 - HA THR 56 far 0 92 0 - 5.2-9.2 H ALA 95 - HA THR 56 far 0 76 0 - 6.0-20.6 HE21 GLN 59 - HA THR 56 far 0 85 0 - 6.8-10.7 H GLY 57 - HA THR 356 far 0 81 0 - 7.9-16.5 HE21 GLN 101 - HA THR 56 far 0 90 0 - 8.3-22.2 H LEU 122 - HA THR 356 far 0 99 0 - 8.6-17.7 H ALA 95 - HA THR 356 far 0 76 0 - 9.8-15.1 HE21 GLN 59 - HA THR 356 far 0 85 0 - 9.8-13.9 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 56 far 0 100 0 - 6.6-12.1 H HIS 51 - HA THR 356 far 0 100 0 - 8.1-20.7 H ALA 63 - HA THR 56 far 0 99 0 - 8.7-12.1 H THR 56 - HA THR 356 far 0 100 0 - 9.2-17.1 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 5.42 A increased from 4.82 A): 1 out of 4 assignments used, quality = 0.77: H GLY 57 + HA ALA 55 OK 77 81 98 98 4.1-5.5 8151/2.1=78, 6.8=50, 827/6.1=41, 2185/2117=34...(8) HE21 GLN 101 - HA ALA 55 far 0 68 0 - 8.1-24.2 H ALA 95 - HA ALA 55 far 0 85 0 - 9.9-23.0 HE21 GLN 59 - HA ALA 55 far 0 76 0 - 10.0-13.5 Violated in 2 structures by 0.01 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 1 out of 9 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.3-2.9 2.9=100 HE21 GLN 101 - HA3 GLY 57 far 10 100 10 - 3.0-18.4 HE21 GLN 59 - HA3 GLY 57 far 0 100 0 - 4.6-7.7 H ALA 95 - HA3 GLY 57 far 0 100 0 - 4.7-17.2 HE21 GLN 101 - HA3 GLY 357 far 0 100 0 - 7.9-14.0 H ALA 95 - HA3 GLY 357 far 0 100 0 - 8.2-11.7 H GLY 57 - HA3 GLY 357 far 0 100 0 - 8.3-13.6 H LEU 122 - HA3 GLY 357 far 0 60 0 - 8.4-12.5 HE21 GLN 59 - HA3 GLY 357 far 0 100 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 1 out of 10 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.3-3.0 2.9=100 HE21 GLN 59 - HA2 GLY 57 far 5 100 5 - 3.2-7.3 HE21 GLN 101 - HA2 GLY 57 far 2 100 3 - 4.1-18.1 H ALA 95 - HA2 GLY 57 far 0 98 0 - 4.5-17.1 H LEU 122 - HA2 GLY 357 far 0 78 0 - 7.4-13.4 HE21 GLN 59 - HA2 GLY 357 far 0 100 0 - 7.7-9.8 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 8.0-10.2 HE21 GLN 101 - HA2 GLY 357 far 0 100 0 - 8.7-13.9 H ALA 95 - HA2 GLY 357 far 0 98 0 - 9.1-11.3 H GLY 57 - HA2 GLY 357 far 0 99 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.46 A increased from 5.14 A): 2 out of 6 assignments used, quality = 0.92: H GLU 53 + HA2 GLY 57 OK 85 95 93 98 3.1-5.7 2130/1.8=91, 2120/6.2=42, 159/2.9=40, 1775/5.7=22 H GLN 59 + HA2 GLY 57 OK 48 60 83 97 4.3-5.8 6.6=55, 5.6/2147=55, 834/3.7=47, 836/5.6=38...(7) H GLU 54 - HA2 GLY 57 far 6 73 8 - 5.2-7.8 H GLY 127 - HA2 GLY 357 far 0 60 0 - 7.7-22.5 H GLN 59 - HA2 GLY 357 far 0 60 0 - 8.2-10.2 H GLU 53 - HA2 GLY 357 far 0 95 0 - 8.9-14.1 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.97 A increased from 4.68 A): 1 out of 5 assignments used, quality = 0.72: H GLU 53 + HA3 GLY 57 OK 72 95 95 81 2.4-5.2 2129/1.8=44, 2120/6.2=34, 159/2.9=34, 1775/5.7=18 H GLN 59 - HA3 GLY 57 far 11 60 18 - 4.6-6.1 H GLU 54 - HA3 GLY 57 far 6 73 8 - 4.8-7.0 H GLY 127 - HA3 GLY 357 far 0 60 0 - 7.7-21.6 H GLN 59 - HA3 GLY 357 far 0 60 0 - 8.8-10.9 Violated in 2 structures by 0.01 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.62 A increased from 4.11 A): 1 out of 4 assignments used, quality = 0.89: QG2 VAL 119 + HB2 PRO 358 OK 89 99 90 100 3.4-4.9 2140/1.8=86, 2.1/2133=74, 1760/3.0=73, 2156/3.0=68...(14) QG2 VAL 119 - HB2 PRO 58 far 0 99 0 - 6.8-9.0 HG LEU 65 - HB2 PRO 58 far 0 100 0 - 7.8-13.0 HG LEU 65 - HB2 PRO 358 far 0 100 0 - 9.3-12.8 Violated in 6 structures by 0.05 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.50: QB ALA 116 + HB2 PRO 358 OK 50 100 50 100 1.9-6.2 2.1/2136=69, 2138/1.8=65, 8135/3.9=57, ~8252=56...(18) QB ALA 116 - HB2 PRO 58 far 0 100 0 - 5.0-7.3 Violated in 8 structures by 0.45 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 119 + HB2 PRO 358 OK 100 100 100 100 3.2-4.5 2139/1.8=80, 2.1/2131=76, ~2140=60, ~1760=48...(16) QG1 VAL 119 - HB2 PRO 58 far 0 100 0 - 5.4-9.3 QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 2 out of 15 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 97 + HB2 PRO 358 OK 30 100 45 67 2.9-8.9 3423/230=41, 859/860=11, 4.8/3324=10, 4.8/3333=9...(8) HA3 GLY 94 - HB2 PRO 358 far 2 63 3 - 4.2-10.0 HD3 PRO 58 - HB2 PRO 358 far 0 100 0 - 5.1-9.7 HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 5.2-15.5 HA GLU 113 - HB2 PRO 358 far 0 87 0 - 5.3-11.4 HD3 PRO 112 - HB2 PRO 58 far 0 97 0 - 7.2-16.0 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 7.4-11.1 HD2 PRO 97 - HB2 PRO 58 far 0 100 0 - 7.7-13.4 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 8.1-10.9 HD3 PRO 98 - HB2 PRO 358 far 0 85 0 - 8.2-13.2 HD3 PRO 98 - HB2 PRO 58 far 0 85 0 - 8.5-18.6 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 8.5-16.6 HA VAL 104 - HB2 PRO 358 far 0 85 0 - 9.1-10.9 HD3 PRO 112 - HB2 PRO 358 far 0 97 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 1 out of 7 assignments used, quality = 0.97: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-3.9 3.0=100 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 4.7-8.3 HD2 PRO 58 - HB2 PRO 358 far 0 97 0 - 5.0-10.2 HA GLU 114 - HB2 PRO 358 far 0 93 0 - 8.3-12.5 HA TYR 52 - HB2 PRO 358 far 0 100 0 - 9.2-11.0 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 9.2-13.8 HA ALA 63 - HB2 PRO 358 far 0 100 0 - 9.2-15.0 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 7 assignments used, quality = 0.50: HA ALA 116 + HB2 PRO 358 OK 50 100 50 100 2.4-5.9 2.1/2132=76, ~8257=56, ~2138=48, 3959/2133=38...(15) HA ALA 115 - HB2 PRO 58 far 0 96 0 - 5.7-13.1 HA ALA 116 - HB2 PRO 58 far 0 100 0 - 6.0-8.8 HA ALA 115 - HB2 PRO 358 far 0 96 0 - 6.1-9.9 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 7.4-15.7 HD2 PRO 98 - HB2 PRO 358 far 0 65 0 - 7.9-13.1 HD2 PRO 98 - HB2 PRO 58 far 0 65 0 - 9.6-18.4 Violated in 8 structures by 0.41 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 6 assignments used, quality = 0.00: HA PRO 98 + HB2 PRO 58 far 0 100 0 - 7.4-18.1 HA PRO 98 + HB2 PRO 358 far 0 100 0 - 8.3-12.5 HA ALA 102 + HB2 PRO 58 far 0 63 0 - 8.6-19.0 HD2 PRO 112 + HB2 PRO 58 far 0 65 0 - 8.7-15.0 HA PHE 50 + HB2 PRO 58 far 0 85 0 - 9.4-12.7 HA GLU 99 + HB2 PRO 358 far 0 98 0 - 9.8-13.9 Violated in 20 structures by 4.38 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 4.59 A increased from 3.67 A): 1 out of 6 assignments used, quality = 0.89: QB ALA 116 + HB3 PRO 358 OK 89 99 90 100 3.1-4.8 2132/1.8=86, 8135/3.9=66, ~2136=58, ~8259=57...(18) QB ALA 116 - HB3 PRO 58 far 7 99 8 - 4.2-8.7 QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 5.5-7.4 QG2 THR 56 - HB3 PRO 358 far 0 60 0 - 6.6-12.6 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 8.7-15.2 HG3 GLN 91 - HB3 PRO 358 far 0 71 0 - 9.1-13.0 Violated in 3 structures by 0.03 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 119 + HB3 PRO 358 OK 98 98 100 100 2.4-3.8 2.1/2140=75, 2133/1.8=67, ~2131=50, ~1760=42...(16) QG1 VAL 119 - HB3 PRO 58 far 0 98 0 - 6.3-8.9 QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 8.7-12.1 QG2 VAL 88 - HB3 PRO 358 far 0 98 0 - 9.1-12.8 Violated in 1 structures by 0.00 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.30 A increased from 4.05 A): 1 out of 4 assignments used, quality = 0.91: QG2 VAL 119 + HB3 PRO 358 OK 91 99 93 100 2.8-4.4 2.1/2139=71, 2131/1.8=69, 1760/3.0=65, 2156/3.0=60...(14) QG2 VAL 119 - HB3 PRO 58 far 0 99 0 - 7.7-9.4 HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.3-12.5 HG LEU 65 - HB3 PRO 358 far 0 100 0 - 9.3-13.8 Violated in 3 structures by 0.05 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 HA3 GLY 94 - HB3 PRO 358 far 2 63 3 - 3.6-10.1 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 4.5-14.8 HD2 PRO 97 - HB3 PRO 358 far 0 100 0 - 4.7-7.3 HD3 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.0-11.0 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 6.5-12.5 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 6.6-9.7 HD3 PRO 112 - HB3 PRO 58 far 0 97 0 - 7.7-15.0 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 7.8-18.9 HD2 PRO 97 - HB3 PRO 58 far 0 100 0 - 8.3-13.7 HA VAL 104 - HB3 PRO 358 far 0 85 0 - 8.4-10.6 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 8.6-10.3 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 9.2-16.3 HD3 PRO 98 - HB3 PRO 358 far 0 85 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 1 out of 7 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HA TYR 52 - HB3 PRO 58 far 0 100 0 - 5.5-7.6 HD2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.2-11.4 HA ALA 63 - HB3 PRO 358 far 0 100 0 - 8.3-16.7 HA GLU 114 - HB3 PRO 358 far 0 98 0 - 9.2-11.0 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 9.2-12.8 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 1 out of 14 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-4.0 3.0=100 HB2 GLN 101 - HD2 PRO 58 far 7 71 10 - 3.9-19.5 HG3 GLN 101 - HD2 PRO 58 lone 3 60 50 11 1.9-18.5 ~2155=4, 4092/927=4, 1.8/2144=3 QB GLN 59 - HD2 PRO 358 far 3 63 5 - 3.7-11.6 HG3 PRO 97 - HD2 PRO 358 far 0 87 0 - 4.3-7.6 QB GLN 59 - HD2 PRO 58 far 0 63 0 - 4.3-5.9 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 5.7-18.2 HB3 PRO 58 - HD2 PRO 358 far 0 99 0 - 6.2-11.4 HG3 PRO 98 - HD2 PRO 58 far 0 83 0 - 6.4-24.4 HG3 GLN 101 - HD2 PRO 358 far 0 60 0 - 6.4-10.9 QB GLN 105 - HD2 PRO 58 far 0 95 0 - 6.7-19.5 HB2 GLN 101 - HD2 PRO 358 far 0 71 0 - 7.7-11.0 QG PRO 126 - HD2 PRO 358 far 0 93 0 - 9.2-17.4 HB2 GLU 125 - HD2 PRO 358 far 0 76 0 - 9.4-17.7 Violated in 0 structures by 0.00 A. Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 1 out of 9 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HG2 GLN 101 - HD2 PRO 58 lone 5 73 48 13 1.6-18.7 2155/1.8=6, 3503/927=5, 1.8/2143=3 HB2 PRO 58 - HD2 PRO 358 far 0 100 0 - 5.0-10.2 QG GLN 105 - HD2 PRO 58 far 0 100 0 - 5.5-18.7 HG2 GLU 60 - HD2 PRO 358 far 0 99 0 - 6.0-16.5 HB2 PRO 98 - HD2 PRO 58 far 0 100 0 - 6.1-24.0 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 6.3-10.1 HG2 GLN 101 - HD2 PRO 358 far 0 73 0 - 7.5-10.9 HG2 GLU 114 - HD2 PRO 58 far 0 99 0 - 9.9-17.7 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 119 + HD2 PRO 358 OK 96 99 98 100 1.9-4.4 1760=98, 2156/1.8=81, 2140/3.0=68, 8189/48=64...(12) QG2 VAL 119 - HD2 PRO 58 far 0 99 0 - 6.7-11.1 Violated in 1 structures by 0.01 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 15 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 97 - HD2 PRO 358 far 2 100 3 - 2.8-6.5 HD3 PRO 98 - HD2 PRO 58 far 0 85 0 - 5.0-22.3 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 5.2-17.2 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 5.8-7.4 HA3 GLY 94 - HD2 PRO 58 far 0 63 0 - 5.8-18.7 HD3 PRO 58 - HD2 PRO 358 far 0 100 0 - 6.3-10.2 HA3 GLY 94 - HD2 PRO 358 far 0 63 0 - 7.1-13.6 QA GLY 128 - HD2 PRO 358 far 0 78 0 - 8.2-20.8 HA VAL 104 - HD2 PRO 358 far 0 85 0 - 8.3-11.9 HD3 PRO 98 - HD2 PRO 358 far 0 85 0 - 8.6-12.0 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 8.8-18.7 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 8.9-12.5 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 8.9-14.3 HD2 PRO 126 - HD2 PRO 358 far 0 99 0 - 9.7-17.7 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 8 assignments used, quality = 0.88: HA2 GLY 57 + HD2 PRO 58 OK 88 90 100 98 1.9-3.3 3.7=96, 845/846=23, 6.6/832=16 HA GLU 60 - HD2 PRO 358 far 0 100 0 - 4.8-15.5 HA ALA 117 - HD2 PRO 358 far 0 89 0 - 5.1-10.0 HA THR 56 - HD2 PRO 58 far 0 60 0 - 5.6-7.6 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 5.7-9.2 HA2 GLY 57 - HD2 PRO 358 far 0 90 0 - 6.5-12.3 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 7.0-8.9 HA THR 56 - HD2 PRO 358 far 0 60 0 - 7.6-16.8 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 3 assignments used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.2-3.3 3.7=100 HA3 GLY 57 - HD2 PRO 358 far 0 99 0 - 8.2-12.9 HA PRO 126 - HD2 PRO 358 far 0 99 0 - 8.6-19.7 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 58 - HD2 PRO 358 far 0 100 0 - 7.0-11.3 HA GLU 125 - HD2 PRO 358 far 0 87 0 - 9.2-16.9 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 4 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 5.0-7.7 HD2 PRO 58 - HD3 PRO 358 far 0 100 0 - 6.3-10.2 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 9.0-13.4 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 3 assignments used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.3-3.2 3.7=100 HA3 GLY 57 - HD3 PRO 358 far 0 99 0 - 8.2-11.2 HA PRO 126 - HD3 PRO 358 far 0 99 0 - 9.0-20.4 Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 58 - HD3 PRO 358 far 0 100 0 - 6.6-10.4 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 4.01 A increased from 3.56 A): 1 out of 12 assignments used, quality = 0.96: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.0-4.0 3.0=100 HB2 GLN 101 - HD3 PRO 58 far 10 57 18 - 4.0-19.1 HG3 PRO 97 - HD3 PRO 358 poor 7 95 25 30 3.4-9.0 2.3/1108=11, 3410/8181=11, ~2134=7, 3405/2731=5 QB GLN 59 - HD3 PRO 58 far 2 76 3 - 4.1-6.3 QB GLN 59 - HD3 PRO 358 far 2 76 3 - 4.1-10.4 HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 5.0-17.4 HB3 PRO 58 - HD3 PRO 358 far 0 96 0 - 6.0-11.0 HG3 PRO 98 - HD3 PRO 58 far 0 92 0 - 6.5-23.6 QB GLN 105 - HD3 PRO 58 far 0 99 0 - 6.7-19.4 HB2 GLN 101 - HD3 PRO 358 far 0 57 0 - 7.9-11.4 HB2 GLU 125 - HD3 PRO 358 far 0 63 0 - 9.1-18.9 QB GLU 114 - HD3 PRO 58 far 0 65 0 - 10.0-15.4 Violated in 2 structures by 0.00 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 1 out of 9 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 97 - HD3 PRO 358 far 8 83 10 - 3.2-9.1 HB VAL 119 - HD3 PRO 358 far 0 99 0 - 4.3-6.9 HB VAL 119 - HD3 PRO 58 far 0 99 0 - 6.0-13.6 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 6.1-17.2 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 6.2-9.6 HG2 PRO 58 - HD3 PRO 358 far 0 100 0 - 6.6-9.6 HG3 GLU 114 - HD3 PRO 58 far 0 99 0 - 9.0-16.8 QG GLU 54 - HD3 PRO 358 far 0 100 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 1 out of 8 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HG2 GLN 101 - HD3 PRO 58 poor 8 73 50 21 1.9-17.9 3.5/2163=5, 1183/2162=5, 3505/8181=4, 2144/1.8=3...(7) HB2 PRO 58 - HD3 PRO 358 far 0 100 0 - 5.1-9.7 QG GLN 105 - HD3 PRO 58 far 0 100 0 - 5.7-18.3 HG2 GLU 60 - HD3 PRO 358 far 0 99 0 - 6.1-14.8 HB2 PRO 98 - HD3 PRO 58 far 0 100 0 - 6.4-23.5 HG2 GLN 101 - HD3 PRO 358 far 0 73 0 - 7.1-11.5 HG2 GLU 60 - HD3 PRO 58 far 0 99 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.44 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.89: QG2 VAL 119 + HD3 PRO 358 OK 89 99 90 100 1.9-4.9 1758=85, 1760/1.8=85, 2140/3.0=66, 2131/3.0=60...(13) QG2 VAL 119 - HD3 PRO 58 far 0 99 0 - 6.0-10.2 Violated in 3 structures by 0.03 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 17 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-2.3 2.3=100 HD2 PRO 97 - HG2 PRO 358 far 0 100 0 - 5.2-9.0 HA3 GLY 94 - HG2 PRO 358 far 0 63 0 - 5.7-12.3 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 6.0-15.6 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 6.3-10.4 HD3 PRO 58 - HG2 PRO 358 far 0 100 0 - 6.6-9.6 HA3 GLY 94 - HG2 PRO 58 far 0 63 0 - 6.6-17.0 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 6.9-11.9 HD3 PRO 98 - HG2 PRO 58 far 0 85 0 - 7.0-20.7 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 7.1-16.8 HA VAL 104 - HG2 PRO 358 far 0 85 0 - 7.5-11.4 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 8.1-10.0 HD3 PRO 112 - HG2 PRO 58 far 0 97 0 - 9.0-16.1 HA GLU 81 - HG2 PRO 340 far 0 87 0 - 9.0-21.0 QA GLY 128 - HG2 PRO 358 far 0 78 0 - 9.3-21.4 HA LYS 80 - HG2 PRO 340 far 0 66 0 - 9.4-20.6 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 11 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 58 - HG2 PRO 358 far 0 100 0 - 6.4-10.2 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 6.5-8.9 HA LEU 68 - HG2 PRO 340 far 0 58 0 - 7.8-19.3 HA GLU 85 - HG2 PRO 340 far 0 74 0 - 8.1-20.7 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 8.6-13.0 HA LEU 68 - HG2 PRO 40 far 0 58 0 - 8.6-13.0 HA GLU 114 - HG2 PRO 358 far 0 98 0 - 8.7-10.9 HA TYR 52 - HG2 PRO 358 far 0 100 0 - 9.8-13.4 HA GLU 85 - HG2 PRO 40 far 0 74 0 - 9.8-20.6 HA ALA 63 - HG2 PRO 358 far 0 100 0 - 9.9-15.7 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 PRO 58 - HG2 PRO 358 far 0 99 0 - 6.5-9.8 HA GLU 125 - HG2 PRO 358 far 0 95 0 - 9.8-18.2 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 1.3-3.6 48/1.8=96, 230/3.0=85, 46/3.6=84, 2.2/2161=79...(16) QE TYR 52 - HD3 PRO 358 far 0 96 0 - 5.8-11.0 Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 5.04 A increased from 4.74 A): 1 out of 2 assignments used, quality = 0.88: QD TYR 52 + HD3 PRO 58 OK 88 90 98 100 2.2-5.0 ~48=78, 2.2/2160=73, 42/3.6=70, ~230=57...(13) QD TYR 52 - HD3 PRO 358 far 0 90 0 - 5.7-11.8 Violated in 1 structures by 0.01 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 2 out of 6 assignments used, quality = 0.86: HE22 GLN 59 + HD3 PRO 58 OK 77 81 95 100 3.2-5.6 8254/3.0=88, 866=76, ~846=63, 8260/3.0=57...(15) H LEU 96 + HD3 PRO 58 OK 41 100 50 83 2.7-15.3 3.8/8242=71, 1189/1751=11, 3.0/3341=9, ~3344=8...(10) H LEU 96 - HD3 PRO 358 far 0 100 0 - 6.0-8.6 QD PHE 92 - HD3 PRO 58 far 0 89 0 - 6.5-13.4 HE22 GLN 59 - HD3 PRO 358 far 0 81 0 - 6.6-8.3 QD PHE 92 - HD3 PRO 358 far 0 89 0 - 7.4-9.1 Violated in 2 structures by 0.02 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 5.30 A increased from 4.99 A): 4 out of 11 assignments used, quality = 1.00: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.0-5.1 4.8=100 HE21 GLN 59 + HD3 PRO 58 OK 74 99 75 100 1.6-5.6 1.7/866=88, 846/1.8=85, ~8254=70, 845/3.7=65...(18) HE21 GLN 101 + HD3 PRO 58 OK 30 100 50 59 2.6-15.9 58/2160=40, 1202/1751=6, 3.5/2155=6, 1202/1751=6...(10) H ALA 95 + HD3 PRO 58 OK 28 96 45 64 4.2-15.4 7.2/8242=36, 445/2162=23, 163/834=12, 7.0/8181=7...(6) HE21 GLN 59 - HD3 PRO 358 far 0 99 0 - 6.1-8.3 H GLY 57 - HD3 PRO 358 far 0 97 0 - 7.0-12.6 H LEU 122 - HD3 PRO 358 far 0 85 0 - 7.7-11.4 HE21 GLN 101 - HD3 PRO 358 far 0 100 0 - 7.8-11.6 H ALA 95 - HD3 PRO 358 far 0 96 0 - 8.1-10.0 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 9.5-11.1 HE21 GLN 64 - HD3 PRO 358 far 0 68 0 - 9.7-16.2 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 = 0.86: H GLN 59 + HD3 PRO 58 OK 86 89 98 100 3.0-4.5 834=89, 836/2.3=86, 2181/1.8=84, 2166/2.3=76...(13) H GLN 101 - HD3 PRO 58 lone 4 97 28 15 4.2-18.3 1141/1751=8, 6.7/2163=4, 4.9/2155=4 H GLN 101 - HD3 PRO 358 far 0 97 0 - 6.3-10.1 H GLN 59 - HD3 PRO 358 far 0 89 0 - 6.7-8.6 H ALA 116 - HD3 PRO 358 far 0 100 0 - 7.0-9.7 H ALA 116 - HD3 PRO 58 far 0 100 0 - 8.2-12.0 H GLY 127 - HD3 PRO 358 far 0 89 0 - 9.0-21.2 Violated in 1 structures by 0.01 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 2 out of 11 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 100 100 100 100 1.4-3.8 866/2.3=81, 8254/2.3=81, 8260/2.3=63, ~846=56...(10) HZ PHE 92 + HG3 PRO 358 OK 39 87 45 100 3.9-6.7 169/1.8=86, ~156=58, ~2170=54, ~2175=51...(11) H LEU 96 - HG3 PRO 58 far 12 71 18 - 3.9-14.1 HE22 GLN 59 - HG3 PRO 358 far 5 100 5 - 4.7-7.8 QD PHE 92 - HG3 PRO 58 far 5 99 5 - 4.7-12.0 HZ PHE 92 - HG3 PRO 58 far 2 87 3 - 3.7-11.4 H LEU 96 - HG3 PRO 358 far 2 71 3 - 4.8-7.7 QD PHE 92 - HG3 PRO 358 far 0 99 0 - 5.7-8.2 H LEU 96 - HG2 PRO 98 far 0 41 0 - 8.7-10.2 HE22 GLN 107 - HG3 PRO 358 far 0 97 0 - 9.8-13.5 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 1 out of 10 assignments used, quality = 1.00: H GLN 59 + HG3 PRO 58 OK 100 100 100 100 1.7-3.4 836/1.8=95, 834/2.3=70, 832/2.3=66, 5.0=61...(8) H GLN 59 - HG3 PRO 358 far 2 100 3 - 4.2-9.0 H ALA 116 - HG3 PRO 358 far 0 97 0 - 4.7-7.6 H GLN 101 - HG3 PRO 58 far 0 100 0 - 5.0-16.0 H GLN 101 - HG3 PRO 358 far 0 100 0 - 5.5-10.6 H GLN 101 - HG2 PRO 98 far 0 68 0 - 5.5-6.3 H ALA 116 - HG3 PRO 58 far 0 97 0 - 6.0-9.8 H GLY 127 - HG2 PRO 398 far 0 67 0 - 6.8-35.8 H GLY 127 - HG2 PRO 98 far 0 67 0 - 7.3-23.4 H GLY 127 - HG3 PRO 358 far 0 100 0 - 8.7-21.2 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 4 assignments used, quality = 0.00: H GLU 54 + HG2 PRO 98 far 0 67 0 - 6.2-26.8 H GLU 53 + HG3 PRO 58 far 0 89 0 - 6.7-8.9 H GLU 53 + HG2 PRO 98 far 0 55 0 - 7.9-24.0 H GLU 54 + HG3 PRO 58 far 0 99 0 - 9.2-11.3 Violated in 20 structures by 2.43 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 1.8-5.2 46/2.3=97, 48/3.0=92, 230=92, 2173/1.8=77...(11) QE TYR 52 - HB2 PRO 358 far 0 97 0 - 7.6-9.1 Violated in 1 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 2 out of 6 assignments used, quality = 0.95: HE22 GLN 59 + HB2 PRO 58 OK 90 98 93 100 1.5-4.6 8254/1.8=65, 866/3.0=54, 856/8262=48, 2165/2.3=38...(12) HZ PHE 92 + HB2 PRO 358 OK 47 95 50 100 3.2-5.2 169/2.3=77, 2.2/156=67, 170/1.8=49, 176/2132=46...(15) QD PHE 92 - HB2 PRO 358 far 17 95 18 - 3.6-6.3 QD PHE 92 - HB2 PRO 58 far 12 95 13 - 2.7-10.8 HZ PHE 92 - HB2 PRO 58 far 2 95 3 - 3.9-10.6 HE22 GLN 59 - HB2 PRO 358 far 0 98 0 - 4.9-7.7 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 92 + HB2 PRO 358 OK 97 97 100 100 2.1-4.8 156=96, 2175/1.8=75, 110/2.3=74, ~169=63...(18) QE PHE 92 - HB2 PRO 58 far 12 97 13 - 2.3-9.3 HD2 HIS 51 - HB2 PRO 58 far 0 76 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 0 out of 3 assignments used, quality = 0.00: H VAL 119 + HB2 PRO 358 far 0 100 0 - 5.8-7.8 H GLN 91 + HB2 PRO 58 far 0 85 0 - 7.6-15.9 H VAL 119 + HB2 PRO 58 far 0 100 0 - 7.8-12.5 Violated in 20 structures by 1.24 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 3 out of 7 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 1.6-3.5 3.9=100 H ALA 116 + HB2 PRO 358 OK 40 93 43 100 3.9-7.9 2.9/2132=79, 3.0/2136=76, ~8252=61, ~8257=59...(10) H GLN 59 + HB2 PRO 358 OK 32 100 45 72 4.0-8.3 4.7/860=62, 133/156=8, 2211/5.7=6, 6.4/135=5...(6) H ALA 116 - HB2 PRO 58 far 0 93 0 - 6.0-9.9 H GLN 101 - HB2 PRO 358 far 0 100 0 - 6.0-9.5 H GLN 101 - HB2 PRO 58 far 0 100 0 - 7.3-15.1 H LEU 89 - HB2 PRO 58 far 0 90 0 - 8.9-17.1 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 3.1-5.2 230/1.8=92, 46/2.3=92, 48/3.0=89, 2179/2.3=77...(11) QE TYR 52 - HB3 PRO 358 far 0 92 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 2 out of 8 assignments used, quality = 0.98: HE22 GLN 59 + HB3 PRO 58 OK 97 100 98 100 2.0-4.1 8260/1.8=54, 866/3.0=53, 856/8257=49, 1.7/848=45...(13) HZ PHE 92 + HB3 PRO 358 OK 45 87 53 100 1.6-6.5 169/2.3=69, 2.2/2175=52, ~156=46, 170=45...(16) H LEU 96 - HB3 PRO 358 far 12 71 18 - 4.0-7.3 QD PHE 92 - HB3 PRO 358 far 7 99 8 - 4.1-6.3 QD PHE 92 - HB3 PRO 58 far 2 99 3 - 3.8-10.5 H LEU 96 - HB3 PRO 58 far 0 71 0 - 4.7-12.5 HE22 GLN 59 - HB3 PRO 358 far 0 100 0 - 4.9-9.2 HZ PHE 92 - HB3 PRO 58 far 0 87 0 - 5.5-10.5 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + HB3 PRO 358 OK 99 99 100 100 2.3-4.6 156/1.8=92, 110/2.3=81, ~169=68, 2.2/170=51...(16) QE PHE 92 - HB3 PRO 58 far 5 99 5 - 3.7-9.2 Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 1 out of 9 assignments used, quality = 0.96: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 1.6-3.7 3.9=100 H GLN 59 - HB3 PRO 358 far 12 96 13 - 4.1-9.9 H ALA 116 - HB3 PRO 358 far 0 100 0 - 4.5-6.5 H GLN 101 - HB3 PRO 358 far 0 100 0 - 6.6-8.5 H ALA 116 - HB3 PRO 58 far 0 100 0 - 7.1-9.2 H GLN 101 - HB3 PRO 58 far 0 100 0 - 7.1-15.6 H GLY 127 - HB3 PRO 358 far 0 96 0 - 9.4-22.2 H LEU 89 - HB3 PRO 358 far 0 99 0 - 9.7-14.9 H LEU 89 - HB3 PRO 58 far 0 99 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 0 out of 5 assignments used, quality = 0.00: H GLU 53 + HG2 PRO 58 far 0 79 0 - 6.7-8.8 H ARG 44 + HG2 PRO 40 far 0 100 0 - 6.9-8.2 H ARG 44 + HG2 PRO 340 far 0 100 0 - 8.6-18.6 H GLU 54 + HG2 PRO 58 far 0 96 0 - 9.8-11.6 H ALA 55 + HG2 PRO 58 far 0 64 0 - 9.9-11.1 Violated in 20 structures by 2.01 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 1 out of 9 assignments used, quality = 0.98: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 1.7-3.4 2166/1.8=77, 834/2.3=69, 832/2.3=66, 5.0=62...(10) H ALA 116 - HG2 PRO 358 far 0 97 0 - 4.6-7.1 H GLN 101 - HG2 PRO 58 far 0 99 0 - 4.9-17.2 H GLN 59 - HG2 PRO 358 far 0 98 0 - 5.4-8.3 H ALA 116 - HG2 PRO 58 far 0 97 0 - 6.1-10.1 H GLN 101 - HG2 PRO 358 far 0 99 0 - 7.2-10.3 H GLY 127 - HG2 PRO 358 far 0 98 0 - 7.4-22.0 H LEU 89 - HG2 PRO 340 far 0 97 0 - 9.1-22.4 H LEU 68 - HG2 PRO 340 far 0 90 0 - 9.7-19.7 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 3.6-4.8 48/2.3=97, 230/2.3=96, 46/3.8=86, 2160/2.3=81...(11) QE TYR 52 - HG2 PRO 358 far 0 96 0 - 6.3-11.0 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 1.3-3.4 2160/1.8=87, 230/3.0=86, 48=84, 46/3.6=84...(13) QE TYR 52 - HD2 PRO 358 far 0 92 0 - 6.5-12.0 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 = 0.76: H GLN 59 + HD2 PRO 58 OK 76 78 98 100 3.1-4.5 832=78, 836/2.3=74, 2164/1.8=69, 2166/2.3=61...(9) H GLN 101 - HD2 PRO 58 far 0 92 0 - 4.9-18.6 H GLN 59 - HD2 PRO 358 far 0 78 0 - 6.1-10.0 H ALA 116 - HD2 PRO 358 far 0 99 0 - 6.8-9.4 H GLN 101 - HD2 PRO 358 far 0 92 0 - 6.8-9.2 H GLY 127 - HD2 PRO 358 far 0 78 0 - 7.3-21.3 H ALA 116 - HD2 PRO 58 far 0 99 0 - 8.9-12.1 Violated in 1 structures by 0.03 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 2 out of 7 assignments used, quality = 0.93: HA GLU 53 + HA GLU 54 OK 86 87 100 99 4.3-4.4 721/3.0=82, 5.4=62, 6.2/101=37, 6.3/2184=29...(10) HA ALA 55 + HA GLU 54 OK 51 63 83 98 4.6-4.7 5.4=62, 3.6/2186=52, ~808=44, 2115/2.5=44...(8) HA THR 56 - HA GLU 54 far 0 100 0 - 6.2-6.9 HA THR 56 - HA GLU 354 far 0 100 0 - 7.8-20.4 HA GLU 60 - HA GLU 354 far 0 63 0 - 8.7-20.3 HA ALA 55 - HA GLU 354 far 0 63 0 - 8.8-20.5 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.5-12.9 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 = 0.95: QE TYR 52 + HA GLU 54 OK 95 100 98 97 1.9-3.6 2190/101=51, 2.2/2184=42, 2193/2.5=39, 49=37...(12) QE TYR 52 - HA GLU 354 far 0 100 0 - 9.4-14.5 Violated in 1 structures by 0.01 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.90 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.95: QD TYR 52 + HA GLU 54 OK 95 100 95 100 3.8-5.2 2.2/2183=95, 2191/101=60, 61/5.6=50, ~2193=47...(12) QD TYR 52 - HA GLU 354 far 0 100 0 - 8.8-14.8 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 6 assignments used, quality = 0.87: H GLY 57 + HA GLU 54 OK 87 100 88 99 3.4-5.4 400/2183=56, 821=53, 4.6/2186=50, 8151/5.0=37...(12) HE21 GLN 101 - HA GLU 54 far 0 100 0 - 5.6-20.5 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 7.6-11.8 H ALA 95 - HA GLU 54 far 0 100 0 - 9.0-19.7 H GLY 57 - HA GLU 354 far 0 100 0 - 9.7-17.2 H LEU 122 - HA GLU 354 far 0 63 0 - 9.9-13.7 Violated in 3 structures by 0.08 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 4.1-4.5 813=98, 154/3.6=75, 3.6/2117=62, 817/5.0=59...(11) Violated in 0 structures by 0.00 A. Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.7-2.9 3.0=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.3-3.5 3.6=100 H GLU 53 - HA GLU 54 far 0 83 0 - 4.7-5.3 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 16 assignments used, quality = 0.98: HA GLU 54 + QG GLU 54 OK 98 100 98 100 2.0-2.6 101=100, 3.0/2192=42, 2183/2190=32, 2184/2191=17...(8) HA2 GLY 110 - HG3 GLU 414 far 0 94 0 - 3.5-10.9 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 4.1-7.6 HD3 PRO 112 - HG3 GLU 414 far 0 69 0 - 4.1-10.4 QA GLY 128 - QG GLU 354 far 0 99 0 - 4.2-19.9 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 4.4-9.2 HD2 PRO 97 - QG GLU 354 far 0 95 0 - 5.0-7.8 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 5.1-23.0 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 6.2-9.6 QA GLY 128 - HG3 GLU 414 far 0 98 0 - 6.5-29.4 HD3 PRO 98 - QG GLU 354 far 0 100 0 - 7.5-10.3 QA GLY 128 - HG3 GLU 114 far 0 98 0 - 8.5-26.2 HD3 PRO 58 - HG3 GLU 114 far 0 89 0 - 9.0-16.8 HD2 PRO 126 - QG GLU 354 far 0 98 0 - 9.1-17.8 HD2 PRO 97 - QG GLU 54 far 0 95 0 - 9.3-17.9 HD3 PRO 58 - QG GLU 354 far 0 90 0 - 9.4-15.0 Violated in 1 structures by 0.01 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 13 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 GLU 113 - HG3 GLU 414 far 17 98 18 - 1.7-11.5 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 2.8-11.1 HB2 GLU 113 - HG3 GLU 114 far 0 98 0 - 3.2-7.8 HB3 PRO 97 - QG GLU 354 far 0 96 0 - 4.1-7.1 HG LEU 93 - HG3 GLU 414 far 0 66 0 - 4.5-9.3 QB GLU 99 - QG GLU 354 far 0 76 0 - 4.7-7.9 QB GLU 99 - QG GLU 54 far 0 76 0 - 7.9-20.4 HB3 PRO 97 - QG GLU 54 far 0 96 0 - 7.9-20.1 HB3 GLU 60 - QG GLU 354 far 0 87 0 - 8.5-18.5 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 8.8-11.2 QB GLU 54 - QG GLU 354 far 0 100 0 - 9.2-15.9 HB2 ARG 103 - QG GLU 354 far 0 65 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + QG GLU 54 OK 95 100 98 97 1.9-3.9 2183/101=59, 2.2/2191=52, 2193/2.1=44, 231=35...(10) QE TYR 52 - HG3 GLU 114 far 0 99 0 - 9.8-17.1 Violated in 2 structures by 0.03 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.66 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.81: QD TYR 52 + QG GLU 54 OK 81 90 90 100 3.2-5.0 2.2/2190=88, 2184/101=52, ~2193=47, ~2183=44...(11) QD TYR 52 - QG GLU 354 far 0 90 0 - 9.8-14.3 Violated in 3 structures by 0.06 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.92: H GLU 54 + QG GLU 54 OK 92 96 100 97 1.9-3.3 1344=82, 3.0/101=66, 721/6.2=21, 59/2190=14...(6) H ALA 55 - QG GLU 54 far 2 71 3 - 2.7-4.6 H GLU 53 - QG GLU 54 far 0 76 0 - 5.3-6.0 H ALA 55 - QG GLU 354 far 0 71 0 - 8.6-18.9 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 = 0.94: QE TYR 52 + QB GLU 54 OK 94 99 95 100 2.5-5.2 2190/2.1=92, 2183/2.5=92, ~2191=58, ~2184=50...(10) QE TYR 52 - QB GLU 354 far 0 99 0 - 8.9-14.7 Violated in 1 structures by 0.03 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.1-2.7 3.3=100 H ALA 55 + QB GLU 54 OK 67 71 100 94 2.5-3.3 4.0=78, 2.9/2115=43, ~2117=23, 810/5.8=15...(7) H GLU 53 - QB GLU 54 far 0 76 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.90: QD2 LEU 62 + HA GLN 59 OK 85 100 85 100 1.5-5.1 2.1/2291=76, 3.1/1873=75, 4.4/2215=57, 2.1/2196=55...(20) QD2 LEU 62 + HA GLN 359 OK 37 100 38 100 3.7-6.5 8214=93, 8218/3.0=71, 2284/1873=29, 2.1/2196=24...(18) HB3 ARG 44 - HA ARG 346 far 0 57 0 - 6.2-16.6 HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.52 A increased from 4.02 A): 2 out of 2 assignments used, quality = 0.92: QD1 LEU 62 + HA GLN 59 OK 87 99 88 100 1.5-5.4 2.1/2291=71, 3.1/1873=71, 4.4/2215=54, 3.1/1874=51...(21) QD1 LEU 62 + HA GLN 359 OK 37 99 38 99 1.8-6.7 2.1/8214=90, ~8218=44, 1596/6.7=24, 770/1873=24...(22) Violated in 2 structures by 0.03 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 4.45 A increased from 3.95 A): 1 out of 8 assignments used, quality = 0.52: QB ALA 116 + HA GLN 359 OK 52 60 88 100 1.5-5.1 8137/2.5=55, 2205/2203=53, 2206/3.7=49, 8135/3.0=47...(17) QB ALA 116 - HA GLN 59 poor 15 60 25 - 3.5-7.3 QG2 THR 56 - HA GLN 59 far 0 99 0 - 4.6-7.3 HG3 GLN 91 - HA ARG 346 far 0 58 0 - 6.8-13.7 QG2 THR 56 - HA GLN 359 far 0 99 0 - 7.7-10.0 HG3 GLN 91 - HA GLN 59 far 0 100 0 - 7.8-14.7 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 9.1-15.5 HG3 GLN 91 - HA GLN 359 far 0 100 0 - 9.4-12.8 Violated in 1 structures by 0.03 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 4.32 A increased from 3.84 A): 2 out of 11 assignments used, quality = 0.89: HB2 LEU 62 + HA GLN 59 OK 84 99 85 100 1.8-4.6 1.8/1873=84, 1874=76, 3.0/2291=57, 4.0/2215=53...(14) HB2 LEU 62 + HA GLN 359 OK 28 99 30 94 2.4-8.4 3.1/8214=72, ~8218=30, 1874=23, 2286/1873=19...(12) QB ARG 48 - HA ARG 46 poor 14 37 38 - 3.9-6.2 HB2 LEU 45 - HA ARG 46 far 3 57 5 - 3.8-5.5 QB ARG 48 - HA ARG 346 far 1 37 3 - 1.8-14.1 HG LEU 89 - HA GLN 59 far 0 63 0 - 7.2-13.4 HB2 LEU 45 - HA ARG 346 far 0 57 0 - 7.6-18.3 HG3 ARG 123 - HA GLN 359 far 0 99 0 - 7.9-15.5 HG LEU 89 - HA GLN 359 far 0 63 0 - 8.1-14.1 HG3 PRO 109 - HA GLN 59 far 0 97 0 - 8.6-15.9 HG3 PRO 109 - HA GLN 359 far 0 97 0 - 9.7-12.9 Violated in 4 structures by 0.16 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 10 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 3.0-4.2 4.4=100 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 5.3-6.5 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 6.0-16.0 HB2 PHE 47 - HA ARG 346 far 0 36 0 - 6.8-13.3 QD ARG 46 - HA ARG 346 far 0 57 0 - 7.1-15.5 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 7.1-10.3 HD3 PRO 97 - HA GLN 359 far 0 95 0 - 7.5-11.2 HB2 PHE 50 - HA GLN 359 far 0 97 0 - 8.2-14.0 HB2 PHE 50 - HA ARG 346 far 0 53 0 - 8.2-15.2 HB2 PHE 50 - HA GLN 59 far 0 97 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 1 out of 8 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 59 - QB GLN 359 far 2 100 3 - 2.9-6.0 HG2 GLU 113 - QB GLN 59 far 0 83 0 - 3.7-11.3 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 5.5-8.9 QB GLU 90 - QB GLN 59 far 0 68 0 - 8.9-15.1 QG GLN 107 - QB GLN 359 far 0 99 0 - 8.9-15.2 QB GLU 90 - QB GLN 359 far 0 68 0 - 9.0-13.9 QG GLN 107 - QB GLN 59 far 0 99 0 - 9.4-17.9 Violated in 0 structures by 0.00 A. Peak 2201 from c13no.peaks (2.11, 2.50, 34.10 ppm; 2.88 A): 1 out of 15 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 QB GLN 59 - HG2 GLN 359 far 0 100 0 - 3.7-6.1 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 4.4-7.1 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 4.8-17.4 HG3 PRO 97 - HG2 GLN 59 far 0 97 0 - 5.7-20.2 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 6.2-12.6 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 6.5-12.6 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 6.8-13.9 HB2 GLU 60 - HG2 GLN 359 far 0 92 0 - 7.3-10.1 HG2 PRO 109 - HG2 GLN 59 far 0 100 0 - 7.7-17.6 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 7.9-10.6 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 8.0-11.5 QB GLN 105 - HG2 GLN 59 far 0 90 0 - 8.0-19.0 HG2 PRO 109 - HG2 GLN 359 far 0 100 0 - 8.4-14.8 HG3 PRO 97 - HG2 GLN 359 far 0 97 0 - 9.2-14.9 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 16 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 59 - HG3 GLN 359 far 2 100 3 - 2.9-6.0 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 3.5-7.2 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 5.3-17.3 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 5.8-12.8 HB2 LEU 118 - HG3 GLN 359 far 0 97 0 - 5.8-12.5 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 6.1-13.1 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 6.6-9.9 HB2 GLU 60 - HG3 GLN 359 far 0 92 0 - 7.1-10.1 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 7.3-9.9 HG3 PRO 97 - HG3 GLN 59 far 0 97 0 - 7.5-19.2 HG2 PRO 109 - HG3 GLN 59 far 0 100 0 - 7.6-18.0 HG2 PRO 109 - HG3 GLN 359 far 0 100 0 - 7.8-14.1 HG3 PRO 97 - HG3 GLN 359 far 0 97 0 - 8.4-14.5 QB GLN 105 - HG3 GLN 59 far 0 90 0 - 8.8-18.9 QG GLU 90 - HG3 GLN 59 far 0 60 0 - 9.6-19.0 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 14 assignments used, quality = 0.87: HA GLN 59 + HG3 GLN 59 OK 87 100 90 97 2.2-3.6 1316=81, 2.9/2219=41, 867/3.5=31, ~2223=23...(8) HA GLN 59 - HG3 GLN 359 far 17 100 18 - 3.1-7.3 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 4.3-14.7 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 4.6-14.5 QA GLY 127 - HG3 GLN 359 far 0 99 0 - 6.0-24.8 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 6.3-9.9 HA LEU 89 - HG3 GLN 59 far 0 71 0 - 6.4-15.4 HA PRO 112 - HG3 GLN 359 far 0 85 0 - 6.7-10.8 QA GLY 121 - HG3 GLN 359 far 0 90 0 - 7.1-14.4 QA GLY 127 - HG3 GLN 59 far 0 99 0 - 8.5-27.0 HA GLN 91 - HG3 GLN 59 far 0 98 0 - 8.6-17.8 HA GLN 105 - HG3 GLN 59 far 0 95 0 - 8.6-19.7 HA LEU 89 - HG3 GLN 359 far 0 71 0 - 8.9-12.7 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 9.2-16.9 Violated in 3 structures by 0.06 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.79 A increased from 3.56 A): 1 out of 14 assignments used, quality = 0.90: HA GLN 59 + HG2 GLN 59 OK 90 97 93 100 3.5-4.2 3.7=100 HA GLN 59 - HG2 GLN 359 far 12 97 13 - 3.6-8.6 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 4.5-14.7 QA GLY 127 - HG2 GLN 359 far 0 100 0 - 4.7-23.6 HA PHE 92 - HG2 GLN 59 far 0 65 0 - 6.0-15.5 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 6.0-14.3 QA GLY 121 - HG2 GLN 359 far 0 97 0 - 6.2-13.7 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 6.8-10.4 HA GLN 105 - HG2 GLN 59 far 0 99 0 - 7.8-19.7 HA PHE 92 - HG2 GLN 359 far 0 65 0 - 7.8-11.8 HA LEU 89 - HG2 GLN 59 far 0 57 0 - 7.9-15.4 HA PRO 112 - HG2 GLN 359 far 0 93 0 - 8.2-11.6 QA GLY 127 - HG2 GLN 59 far 0 100 0 - 8.3-27.3 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 8.9-17.6 Violated in 3 structures by 0.05 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.85: QB ALA 116 + HG3 GLN 359 OK 85 85 100 100 1.2-3.8 8137/2.5=70, 2206/1.8=64, 850/3.5=56, 856/3.5=54...(16) QB ALA 116 - HG3 GLN 59 poor 12 85 50 29 2.1-7.7 2206/1.8=10, 1622=8, 1618/8211=5, 2.9/2219=5...(6) QG2 THR 56 - HG3 GLN 59 far 2 89 3 - 2.8-8.7 QG2 THR 56 - HG3 GLN 359 far 0 89 0 - 6.8-11.2 HG3 GLN 91 - HG3 GLN 59 far 0 95 0 - 9.7-18.1 Violated in 0 structures by 0.00 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.76: QB ALA 116 + HG2 GLN 359 OK 76 85 90 100 1.7-4.3 8137/2.5=72, 2205/1.8=68, 850/3.5=58, 856/3.5=56...(17) QB ALA 116 - HG2 GLN 59 poor 12 85 38 37 2.2-8.0 2205/1.8=10, 850/829=9, 856/828=8, 8135/835=7...(7) QG2 THR 56 - HG2 GLN 59 far 2 89 3 - 3.3-8.8 QG2 THR 56 - HG2 GLN 359 far 0 89 0 - 7.0-12.0 Violated in 1 structures by 0.01 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.94 A increased from 4.65 A): 1 out of 2 assignments used, quality = 0.56: QD1 LEU 62 + HG3 GLN 59 OK 56 68 85 97 2.6-5.7 2208/1.8=67, 852/3.5=59, 2196/2203=32, 1619/1622=27...(13) QD1 LEU 62 - HG3 GLN 359 poor 17 68 38 67 2.8-6.5 1596/8.2=21, 842/4.9=15, 2196/3.7=13, 8301/2205=12...(13) Violated in 3 structures by 0.06 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 5.50 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.54: QD1 LEU 62 + HG2 GLN 59 OK 54 68 80 98 3.2-7.1 852/3.5=71, 2207/1.8=71, 2196/3.7=36, 842/4.9=28...(12) QD1 LEU 62 - HG2 GLN 359 poor 19 68 28 - 3.4-7.5 Violated in 4 structures by 0.12 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 1 out of 10 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.3-2.7 2.9=100 H GLN 59 - HA GLN 359 far 0 100 0 - 4.4-7.3 H ALA 116 - HA GLN 359 far 0 96 0 - 4.6-6.5 H ALA 116 - HA GLN 59 far 0 96 0 - 4.7-10.1 H LEU 68 - HA ARG 46 far 0 43 0 - 6.8-11.4 H LEU 89 - HA GLN 359 far 0 93 0 - 7.3-12.6 H LEU 89 - HA GLN 59 far 0 93 0 - 7.5-13.7 H GLY 127 - HA GLN 359 far 0 100 0 - 8.6-26.0 H GLN 101 - HA GLN 59 far 0 100 0 - 8.8-17.9 H LEU 68 - HA ARG 346 far 0 43 0 - 9.5-17.0 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.2-3.6 3.6=100 H GLU 60 - HA GLN 359 far 0 99 0 - 4.5-8.1 H CYS 69 - HA ARG 46 far 0 47 0 - 9.1-12.5 H GLN 105 - HA GLN 59 far 0 100 0 - 9.7-17.9 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 8 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.3-3.0 3.2=100 H GLN 59 - QB GLN 359 poor 13 97 50 26 2.1-8.3 835/2.5=8, 837=6, 2219/2.5=4, 2172/5.7=3...(9) H ALA 116 - QB GLN 359 far 2 99 3 - 3.2-7.1 H ALA 116 - QB GLN 59 far 0 99 0 - 4.2-10.6 H GLY 127 - QB GLN 359 far 0 97 0 - 5.4-23.0 H GLN 101 - QB GLN 59 far 0 100 0 - 5.7-17.7 H LEU 89 - QB GLN 359 far 0 99 0 - 7.9-13.5 H LEU 89 - QB GLN 59 far 0 99 0 - 8.4-13.9 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 3 assignments used, quality = 0.93: H GLU 60 + QB GLN 59 OK 93 100 98 96 1.5-3.1 4.0=66, 4.7/837=32, 172/891=26, 175/881=21...(13) H GLU 60 - QB GLN 359 far 0 100 0 - 4.3-6.6 H GLN 105 - QB GLN 59 far 0 100 0 - 7.6-17.6 Violated in 1 structures by 0.01 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 2 out of 8 assignments used, quality = 0.98: H ALA 61 + QB GLN 59 OK 98 98 100 100 3.2-4.2 174/2212=85, 177/881=68, 891=61, 162/3.2=53...(14) H ALA 117 + QB GLN 359 OK 21 83 28 92 3.9-8.6 1659/8137=89, 1299/2275=17, 3.6/3889=9 H GLY 94 - QB GLN 59 far 12 100 13 - 4.8-14.0 H ALA 61 - QB GLN 359 poor 8 98 40 21 4.3-7.6 162/2211=6, 8148/6.4=5, ~1604=5, 6.7/8210=4 H ALA 117 - QB GLN 59 far 0 83 0 - 6.2-11.4 H ARG 123 - QB GLN 359 far 0 73 0 - 6.9-13.7 H GLY 94 - QB GLN 359 far 0 100 0 - 7.3-10.7 H ARG 123 - QB GLN 59 far 0 73 0 - 8.9-18.0 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 1 out of 6 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 3.4-4.9 881=99, 2215/2.5=87, 1661/8137=63, 175/2212=58...(14) H LEU 62 - QB GLN 359 far 17 100 18 - 4.5-8.0 H LEU 93 - QB GLN 59 far 10 98 10 - 4.1-12.6 H GLN 64 - QB GLN 59 far 0 100 0 - 5.2-8.1 H LEU 93 - QB GLN 359 far 0 98 0 - 7.1-10.5 H GLN 64 - QB GLN 359 far 0 100 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 1 out of 9 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 2.4-3.7 877=79, 881/2.5=51, 884/2291=49, 4.0/1873=48...(17) H LEU 93 - HA GLN 59 far 16 92 18 - 2.1-11.8 H LEU 62 - HA GLN 359 far 2 100 3 - 4.0-6.7 H LEU 45 - HA ARG 46 far 0 55 0 - 5.1-5.7 H GLN 64 - HA GLN 59 far 0 97 0 - 5.3-7.8 H LEU 93 - HA GLN 359 far 0 92 0 - 6.3-9.2 H LEU 45 - HA ARG 346 far 0 55 0 - 6.9-16.9 H GLN 64 - HA GLN 359 far 0 97 0 - 7.8-10.2 H GLN 64 - HA ARG 346 far 0 53 0 - 8.5-20.7 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.50 A): 0 out of 12 assignments used, quality = 0.00: H ALA 63 + HA GLN 59 far 16 90 18 - 3.7-6.3 H ALA 117 + HA GLN 359 far 0 90 0 - 4.9-9.0 H ALA 63 + HA GLN 359 far 0 90 0 - 5.7-9.2 H GLU 90 + HA GLN 59 far 0 100 0 - 6.8-14.1 H ALA 117 + HA GLN 59 far 0 90 0 - 7.0-11.5 H HIS 51 + HA ARG 46 far 0 43 0 - 7.6-11.5 H GLU 90 + HA GLN 359 far 0 100 0 - 8.3-12.3 H HIS 51 + HA GLN 59 far 0 85 0 - 8.9-13.3 H THR 56 + HA GLN 59 far 0 63 0 - 9.2-11.3 H HIS 51 + HA GLN 359 far 0 85 0 - 9.5-16.6 H ALA 63 + HA ARG 346 far 0 47 0 - 9.9-22.1 H HIS 51 + HA ARG 346 far 0 43 0 - 10.0-18.8 Violated in 18 structures by 0.36 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 4 out of 8 assignments used, quality = 1.00: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.2-4.1 3.5=100 HZ PHE 92 + HG3 GLN 359 OK 65 95 83 83 1.9-7.6 176/2205=52, 117/3.7=23, 169/7.7=20, 170/2.5=19...(8) HE22 GLN 59 + HG3 GLN 359 OK 30 98 50 61 1.9-9.0 828/1.8=18, 1.7/2218=16, ~829=14, ~2222=12...(9) QD PHE 92 + HG3 GLN 59 OK 23 95 50 49 2.1-12.0 152/2.5=20, 108/3.7=10, 164/4.9=10, ~159=10...(9) HZ PHE 92 - HG3 GLN 59 poor 19 95 50 39 1.1-12.3 170/2.5=17, ~159=10, 176/2205=8, 117/3.7=7...(7) QD PHE 92 - HG3 GLN 359 far 5 95 5 - 3.8-8.0 HE22 GLN 107 - HG3 GLN 359 far 0 100 0 - 8.7-16.1 HE22 GLN 107 - HG3 GLN 59 far 0 100 0 - 9.4-21.4 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 12 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-3.6 3.5=100 HE21 GLN 59 - HG3 GLN 359 poor 19 95 43 47 1.6-8.2 829/1.8=16, ~828=10, 1.7/2217=8, ~2221=6...(9) H GLY 57 - HG3 GLN 59 far 0 92 0 - 5.4-10.5 H ALA 95 - HG3 GLN 59 far 0 89 0 - 5.5-14.6 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 7.2-10.9 HE21 GLN 101 - HG3 GLN 59 far 0 97 0 - 7.3-16.1 H LEU 122 - HG3 GLN 359 far 0 93 0 - 7.9-15.0 H ALA 95 - HG3 GLN 359 far 0 89 0 - 8.4-10.5 HE21 GLN 101 - HG3 GLN 359 far 0 97 0 - 8.6-13.1 H GLY 57 - HG3 GLN 359 far 0 92 0 - 9.3-13.8 H LEU 122 - HG3 GLN 59 far 0 93 0 - 9.3-18.9 HE21 GLN 64 - HG3 GLN 359 far 0 81 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 1 out of 9 assignments used, quality = 0.68: H GLN 59 + HG3 GLN 59 OK 68 78 88 99 2.3-3.9 2.9/2203=63, 837/2.5=57, 2223/1.8=55, 4.9=43...(10) H ALA 116 - HG3 GLN 359 far 10 99 10 - 3.7-6.8 H GLN 59 - HG3 GLN 359 poor 7 78 33 28 2.7-8.4 2223/1.8=9, 2211/2.5=7, 165/2218=4, 2.9/1316=3...(7) H ALA 116 - HG3 GLN 59 lone 6 99 28 20 2.9-11.3 978/2207=7, 2.9/2205=7, ~2206=4, ~3889=1 H GLY 127 - HG3 GLN 359 far 0 78 0 - 7.5-25.8 H LEU 89 - HG3 GLN 59 far 0 100 0 - 7.9-15.5 H GLN 101 - HG3 GLN 59 far 0 92 0 - 8.0-18.8 H LEU 89 - HG3 GLN 359 far 0 100 0 - 9.3-14.2 H GLN 101 - HG3 GLN 359 far 0 92 0 - 10.0-14.7 Violated in 1 structures by 0.01 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.91 A increased from 4.14 A): 1 out of 4 assignments used, quality = 0.87: H GLU 60 + HG3 GLN 59 OK 87 87 100 100 1.8-5.0 4.9=100 H GLU 60 - HG3 GLN 359 far 0 87 0 - 5.3-7.9 H GLN 105 - HG3 GLN 59 far 0 85 0 - 8.3-19.4 H GLN 105 - HG3 GLN 359 far 0 85 0 - 9.7-14.8 Violated in 3 structures by 0.01 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 3 out of 8 assignments used, quality = 0.99: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 3.0-4.1 3.5=100 HZ PHE 92 + HG2 GLN 359 OK 33 95 43 81 3.5-9.2 176/2206=48, 117/3.7=22, 169/7.7=18, 170/2.5=18...(9) HE22 GLN 59 + HG2 GLN 359 OK 25 98 50 50 1.6-9.6 828=17, 1.7/829=16, ~2218=11, 854/2.5=9...(6) HZ PHE 92 - HG2 GLN 59 poor 17 95 50 36 1.7-13.8 170/2.5=17, ~159=9, 176/2206=8, 117/3.7=7 QD PHE 92 - HG2 GLN 59 poor 10 95 23 47 3.4-13.5 152/2.5=19, 108/3.7=10, 164/4.9=9, ~159=9...(8) QD PHE 92 - HG2 GLN 359 far 0 95 0 - 5.4-9.6 HE22 GLN 107 - HG2 GLN 359 far 0 100 0 - 8.7-16.2 HE22 GLN 107 - HG2 GLN 59 far 0 100 0 - 8.9-21.0 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A): 1 out of 11 assignments used, quality = 0.92: HE21 GLN 59 + HG2 GLN 59 OK 92 95 98 100 2.1-4.0 3.5=100 HE21 GLN 59 - HG2 GLN 359 poor 19 95 48 41 1.6-9.0 829=16, 1.7/828=12, 848/2.5=6, ~2217=6...(6) H ALA 95 - HG2 GLN 59 far 0 89 0 - 6.0-15.3 H GLY 57 - HG2 GLN 59 far 0 92 0 - 6.6-10.5 HE21 GLN 101 - HG2 GLN 59 far 0 97 0 - 6.7-16.5 H LEU 122 - HG2 GLN 359 far 0 93 0 - 6.9-14.7 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 7.5-10.8 H GLY 57 - HG2 GLN 359 far 0 92 0 - 8.4-14.9 H LEU 122 - HG2 GLN 59 far 0 93 0 - 8.5-19.3 H ALA 95 - HG2 GLN 359 far 0 89 0 - 9.6-12.0 HE21 GLN 101 - HG2 GLN 359 far 0 97 0 - 9.9-14.1 Violated in 4 structures by 0.01 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 4.04 A increased from 3.80 A): 1 out of 8 assignments used, quality = 0.61: H GLN 59 + HG2 GLN 59 OK 61 63 98 99 2.4-4.1 2219/1.8=69, 4.9=55, 837/2.5=51, ~2203=45...(11) H ALA 116 - HG2 GLN 59 far 14 96 15 - 2.4-11.4 H GLN 59 - HG2 GLN 359 poor 10 63 48 34 2.2-9.4 835=9, 2219/1.8=8, 2211/2.5=7, 165/829=5...(8) H ALA 116 - HG2 GLN 359 far 0 96 0 - 4.4-7.1 H GLY 127 - HG2 GLN 359 far 0 63 0 - 5.8-25.4 H GLN 101 - HG2 GLN 59 far 0 81 0 - 6.2-19.6 H LEU 89 - HG2 GLN 59 far 0 97 0 - 9.3-16.1 H GLY 127 - HG2 GLN 59 far 0 63 0 - 9.7-28.9 Violated in 3 structures by 0.03 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.84 A increased from 4.31 A): 1 out of 5 assignments used, quality = 0.68: H GLU 60 + HG2 GLN 59 OK 68 73 93 100 2.5-5.1 4.9=98, 4.7/2223=49, 2212/2.5=48, 2250/7.2=30...(9) H GLU 60 - HG2 GLN 359 far 0 73 0 - 5.4-8.0 H GLN 105 - HG2 GLN 59 far 0 71 0 - 7.1-19.6 H LEU 65 - HG2 GLN 59 far 0 68 0 - 8.9-12.6 H LEU 65 - HG2 GLN 359 far 0 68 0 - 9.0-14.5 Violated in 3 structures by 0.02 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 0 out of 10 assignments used, quality = 0.00: QB ALA 63 + HA GLU 60 far 10 97 10 - 2.9-5.2 QB ALA 63 + HA GLU 360 far 0 97 0 - 4.6-9.6 QB ALA 63 + HA GLU 67 far 0 86 0 - 5.2-9.3 QG ARG 74 + HA GLU 367 far 0 54 0 - 5.6-14.7 HB2 LEU 96 + HA GLU 60 far 0 92 0 - 5.8-19.5 QB ALA 63 + HA GLU 367 far 0 86 0 - 6.2-12.6 QG ARG 74 + HA GLU 67 far 0 54 0 - 7.7-14.8 HG12 ILE 100 + HA GLU 60 far 0 87 0 - 7.9-20.4 Violated in 16 structures by 0.66 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.64 A increased from 3.43 A): 1 out of 16 assignments used, quality = 0.93: HA GLU 60 + HG3 GLU 60 OK 93 98 95 100 2.2-3.7 3.7=96, 135/1.8=69, ~138=38, 3.0/2239=37...(13) HA THR 56 - HG3 GLU 60 far 6 81 8 - 3.1-6.0 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 5.6-18.5 HA2 GLY 57 - HG3 GLU 60 far 0 73 0 - 5.8-7.2 HA2 GLY 57 - QG GLU 399 far 0 60 0 - 5.9-9.8 HA GLU 53 - HG3 GLU 360 far 0 100 0 - 6.3-20.5 HA GLU 60 - HG3 GLU 360 far 0 98 0 - 6.3-11.0 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 6.5-10.2 HA THR 56 - QG GLU 99 far 0 67 0 - 6.7-22.6 HA2 GLY 57 - HG3 GLU 360 far 0 73 0 - 6.8-14.8 HA GLU 53 - QG GLU 399 far 0 90 0 - 7.0-9.4 HA ALA 117 - QG GLU 399 far 0 86 0 - 7.2-20.0 HA GLU 67 - HG3 GLU 360 far 0 83 0 - 8.6-17.6 HA THR 56 - HG3 GLU 360 far 0 81 0 - 8.6-14.8 HA GLU 60 - QG GLU 99 far 0 86 0 - 8.7-21.0 HA THR 56 - QG GLU 399 far 0 67 0 - 9.3-12.4 Violated in 2 structures by 0.01 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.59 A increased from 3.38 A): 1 out of 9 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.4-3.5 3.7=92, 3.0/138=67, 3.0/2245=37, 3.0/298=30...(11) HA THR 56 - HG2 GLU 60 poor 13 65 20 - 1.9-7.1 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 4.7-11.4 HA2 GLY 57 - HG2 GLU 60 far 0 87 0 - 5.1-8.1 HA GLU 60 - HG2 GLU 360 far 0 100 0 - 6.3-9.9 HA GLU 53 - HG2 GLU 360 far 0 99 0 - 6.5-20.4 HA2 GLY 57 - HG2 GLU 360 far 0 87 0 - 6.6-14.6 HA GLU 67 - HG2 GLU 360 far 0 93 0 - 8.2-17.8 HA THR 56 - HG2 GLU 360 far 0 65 0 - 8.5-14.5 Violated in 2 structures by 0.00 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.8-3.0 3.0=100 HA THR 56 - HB3 GLU 60 far 0 65 0 - 3.5-6.7 HA GLU 60 - HB3 GLU 360 far 0 100 0 - 4.0-10.8 HA2 GLY 57 - HB3 GLU 60 far 0 87 0 - 4.1-6.1 HA GLU 67 - HB2 GLU 381 far 0 88 0 - 5.0-19.2 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 5.7-9.8 HA2 GLY 57 - HB3 GLU 360 far 0 87 0 - 6.2-12.5 HA GLU 67 - HB2 GLU 81 far 0 88 0 - 6.9-20.0 HA GLU 53 - HB3 GLU 360 far 0 99 0 - 7.5-18.4 HA THR 56 - HB3 GLU 360 far 0 65 0 - 9.1-12.7 HA GLU 67 - HB3 GLU 360 far 0 93 0 - 9.3-18.2 HA ALA 117 - HB3 GLU 360 far 0 92 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 2229 from c13no.peaks (1.29, 2.35, 36.69 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.8-3.2 1765=79, 2231/1.8=73, 2233/3.0=57, 2.1/2105=54...(13) QG2 THR 56 - HG3 GLU 360 far 0 97 0 - 4.2-11.7 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 7.2-19.3 QG2 THR 56 - QG GLU 99 far 0 85 0 - 7.3-17.2 QG2 THR 56 - QG GLU 399 far 0 85 0 - 7.9-10.4 HB3 LEU 62 - HG3 GLU 360 far 0 81 0 - 8.0-11.9 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 4.37 A increased from 3.68 A): 1 out of 5 assignments used, quality = 0.84: HG12 ILE 100 + QG GLU 99 OK 84 90 95 99 2.3-4.6 237/243=68, 3477=49, ~1612=42, 3.2/1613=41...(13) HB3 LEU 122 - QG GLU 99 far 2 83 3 - 4.4-8.8 QG ARG 66 - HG3 GLU 360 far 0 97 0 - 8.1-14.2 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 9.0-12.9 HG12 ILE 100 - HG3 GLU 60 far 0 100 0 - 9.4-21.8 Violated in 2 structures by 0.01 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.92: QG2 THR 56 + HG2 GLU 60 OK 92 97 95 100 1.8-4.0 1765/1.8=77, 2.1/2104=62, 2233/3.0=58, 2236/138=55...(11) QG2 THR 56 - HG2 GLU 360 far 0 97 0 - 4.3-12.0 HB3 LEU 62 - HG2 GLU 360 far 0 81 0 - 6.7-12.2 HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 7.9-10.5 HG3 GLN 91 - HG2 GLU 60 far 0 93 0 - 8.1-19.9 Violated in 1 structures by 0.01 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 66 + HG2 GLU 360 far 0 97 0 - 7.2-15.0 QG ARG 66 + HG2 GLU 60 far 0 97 0 - 8.6-13.5 HG12 ILE 100 + HG2 GLU 60 far 0 100 0 - 8.6-21.4 Violated in 20 structures by 5.78 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 8 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.8-3.3 1767=75, 2236/1.8=68, 1765/3.0=58, 2231/3.0=57...(13) QG2 THR 56 - HB3 GLU 360 far 0 97 0 - 4.8-10.1 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 6.5-9.0 HB3 LEU 62 - HB3 GLU 360 far 0 81 0 - 6.6-11.4 HG3 GLN 91 - HB3 GLU 60 far 0 93 0 - 8.5-17.5 HB3 LEU 62 - HB2 GLU 381 far 0 75 0 - 9.2-20.9 Violated in 0 structures by 0.00 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 0 out of 14 assignments used, quality = 0.00: QB ALA 63 + HB3 GLU 360 far 2 68 3 - 3.7-11.9 QG ARG 66 + HB2 GLU 81 far 0 85 0 - 4.0-15.6 QG ARG 66 + HB2 GLU 381 far 0 85 0 - 4.6-16.9 QG ARG 74 + HB2 GLU 81 far 0 92 0 - 4.8-14.1 QB ALA 63 + HB3 GLU 60 far 0 68 0 - 4.9-7.0 QB ALA 63 + HB2 GLU 381 far 0 63 0 - 5.6-19.3 QG ARG 74 + HB2 GLU 381 far 0 92 0 - 6.7-15.8 QB ALA 63 + HB2 GLU 81 far 0 63 0 - 6.7-18.8 HG12 ILE 100 + HB3 GLU 60 far 0 100 0 - 7.0-19.3 QG ARG 66 + HB3 GLU 360 far 0 90 0 - 8.2-14.7 QG ARG 66 + HB3 GLU 60 far 0 90 0 - 9.1-13.4 HG12 ILE 100 + HB3 GLU 360 far 0 100 0 - 9.9-12.1 Violated in 20 structures by 1.15 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 0 out of 18 assignments used, quality = 0.00: QB ALA 63 + HB3 GLN 364 poor 11 31 35 - 2.7-12.5 QG ARG 66 + HB3 GLN 364 far 2 45 5 - 3.2-11.3 QG ARG 66 + QB GLU 367 far 2 86 3 - 3.7-9.7 QB ALA 63 + HB3 GLN 64 far 0 31 0 - 3.9-5.6 QB ALA 63 + QB GLU 67 far 0 64 0 - 3.9-8.0 QG ARG 66 + QB GLU 67 far 0 86 0 - 3.9-6.0 QB ALA 63 + QB GLU 367 far 0 64 0 - 4.8-11.8 QB ALA 63 + HB2 GLU 360 far 0 68 0 - 5.0-11.4 QB ALA 63 + HB2 GLU 60 far 0 68 0 - 5.1-7.1 QG ARG 66 + HB3 GLN 64 far 0 45 0 - 5.2-8.9 QG ARG 74 + QB GLU 367 far 0 93 0 - 6.5-14.5 HG12 ILE 100 + HB2 GLU 60 far 0 100 0 - 6.6-19.8 QG ARG 74 + QB GLU 67 far 0 93 0 - 8.7-14.4 HG12 ILE 100 + HB2 GLU 360 far 0 100 0 - 8.9-13.6 QG ARG 66 + HB2 GLU 360 far 0 90 0 - 9.2-14.8 QG ARG 66 + HB2 GLU 60 far 0 90 0 - 9.8-13.9 Violated in 13 structures by 0.39 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 4.12 A increased from 3.88 A): 1 out of 19 assignments used, quality = 0.92: QG2 THR 56 + HB2 GLU 60 OK 92 97 95 100 1.7-4.2 2233/1.8=82, 2231/138=66, 1765/3.0=65, 1766=39...(11) QG2 THR 56 - HB2 GLU 360 far 2 97 3 - 3.5-10.5 HG3 GLN 91 - HB3 GLN 64 far 1 48 3 - 3.5-15.3 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 5.0-12.3 HG3 GLN 91 - HB3 GLN 364 far 0 48 0 - 5.6-13.6 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 5.7-14.3 QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 6.3-8.7 HB3 LEU 62 - HB3 GLN 364 far 0 39 0 - 6.4-12.2 QG2 THR 56 - QB GLU 367 far 0 94 0 - 6.7-14.6 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 6.9-9.2 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.1-11.1 HB3 LEU 62 - HB2 GLU 360 far 0 81 0 - 7.3-11.2 HB3 LEU 62 - QB GLU 367 far 0 76 0 - 8.1-13.0 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 8.1-9.5 QG2 THR 56 - QB GLU 67 far 0 94 0 - 8.4-12.0 QG2 THR 56 - HB3 GLN 364 far 0 52 0 - 8.4-12.7 HG3 GLN 91 - HB2 GLU 60 far 0 93 0 - 9.5-18.6 Violated in 2 structures by 0.02 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 7 assignments used, quality = 0.97: HE22 GLN 64 + HG3 GLU 60 OK 97 100 98 100 3.3-4.2 1.7/2238=90, 923=81, ~2242=62, 1770/2229=59 H PHE 50 - HG3 GLU 360 far 0 65 0 - 6.6-19.0 HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 7.8-17.7 HZ PHE 92 - HG3 GLU 360 far 0 73 0 - 8.0-12.0 HZ PHE 92 - QG GLU 99 far 0 60 0 - 8.2-13.9 H PHE 50 - HG3 GLU 60 far 0 65 0 - 8.4-12.1 HE22 GLN 64 - HG3 GLU 360 far 0 100 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.97: HE21 GLN 64 + HG3 GLU 60 OK 97 100 98 100 2.1-3.8 914=93, 2242/1.8=67, 1.7/2237=63, 916/3.0=59...(6) H LEU 122 - QG GLU 99 far 0 86 0 - 6.2-9.2 HE21 GLN 64 - HG3 GLU 360 far 0 100 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.83 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.97: H GLU 60 + HG3 GLU 60 OK 97 100 98 100 3.2-4.9 862/3.0=90, 3.0/2226=86, 5.1=84, 2245/1.8=81...(17) H GLU 60 - HG3 GLU 360 far 0 100 0 - 7.2-10.3 H GLU 60 - QG GLU 99 far 0 90 0 - 7.5-19.2 H GLN 105 - QG GLU 99 far 0 89 0 - 8.2-9.4 H GLU 60 - QG GLU 399 far 0 90 0 - 9.4-14.0 Violated in 2 structures by 0.01 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: H ARG 123 + QG GLU 99 far 0 75 0 - 5.4-9.0 H ARG 123 + QG GLU 399 far 0 75 0 - 9.9-20.8 Violated in 20 structures by 3.01 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.50 A increased from 5.03 A): 1 out of 6 assignments used, quality = 0.51: H ALA 102 + QG GLU 99 OK 51 69 75 99 4.9-5.8 2033/3.4=68, 3437/6.0=47, 467/6.9=42, 7.6/243=36...(11) H GLN 64 - HG3 GLU 60 far 3 65 5 - 5.1-7.4 H LEU 62 - HG3 GLU 60 far 0 87 0 - 5.7-7.5 H LEU 62 - HG3 GLU 360 far 0 87 0 - 7.0-10.5 H GLN 64 - HG3 GLU 360 far 0 65 0 - 8.9-12.0 H ALA 102 - QG GLU 399 far 0 69 0 - 9.3-17.5 Violated in 7 structures by 0.11 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.56 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.92: HE21 GLN 64 + HG2 GLU 60 OK 92 100 93 100 1.9-5.0 914/1.8=93, 916/3.0=69, ~923=62, ~2237=56...(6) HE21 GLN 64 - HG2 GLU 360 far 0 100 0 - 8.5-11.7 Violated in 1 structures by 0.02 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): 0 out of 4 assignments used, quality = 0.00: H GLN 64 + HG2 GLU 60 far 3 65 5 - 4.8-8.7 H LEU 62 + HG2 GLU 60 far 0 87 0 - 5.6-7.8 H LEU 62 + HG2 GLU 360 far 0 87 0 - 6.8-11.4 H GLN 64 + HG2 GLU 360 far 0 65 0 - 8.3-11.5 Violated in 18 structures by 0.92 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 4.72 A increased from 3.98 A): 1 out of 2 assignments used, quality = 0.93: H GLU 60 + HG2 GLU 60 OK 93 97 95 100 3.9-4.8 2250/138=89, 2251/3.0=86, 3.0/2227=85, 5.1=78...(16) H GLU 60 - HG2 GLU 360 far 0 97 0 - 6.8-9.6 Violated in 2 structures by 0.02 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.3-2.7 3.0=100 H CYS 69 - HA GLU 67 far 13 89 15 - 3.0-5.5 H CYS 69 - HA GLU 367 far 11 89 13 - 1.5-11.8 H GLU 60 - HA GLU 360 far 0 100 0 - 4.3-8.6 Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 5.25 A increased from 4.20 A): 2 out of 13 assignments used, quality = 0.92: H LEU 62 + HA GLU 60 OK 89 99 90 100 4.0-5.4 177/3.6=91, 175/3.0=70, 882/5.0=56, 2215/5.4=54...(13) H GLN 64 + HA GLU 60 OK 29 100 35 82 4.1-6.7 911/2225=75, 2255/5.4=28 H LEU 62 - HA GLU 360 far 17 99 18 - 4.3-9.2 H LEU 45 - HA GLU 367 far 0 76 0 - 5.4-18.0 H GLN 64 - HA GLU 367 far 0 91 0 - 5.6-12.2 H GLN 64 - HA GLU 67 far 0 91 0 - 6.2-9.5 H GLN 64 - HA GLU 360 far 0 100 0 - 6.8-10.3 H LEU 93 - HA GLU 60 far 0 99 0 - 7.1-16.2 H LEU 62 - HA GLU 367 far 0 88 0 - 8.5-13.7 HE1 HIS 51 - HA GLU 360 far 0 57 0 - 8.9-21.4 H LEU 45 - HA GLU 67 far 0 76 0 - 9.1-12.6 H LEU 62 - HA GLU 67 far 0 88 0 - 9.2-12.8 HE1 HIS 51 - HA GLU 60 far 0 57 0 - 9.5-14.3 Violated in 3 structures by 0.04 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 8 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.0-3.5 3.6=100 H ALA 61 - HA GLU 360 far 15 85 18 - 3.0-9.0 H GLY 94 - HA GLU 60 far 0 100 0 - 6.1-17.5 H GLU 90 - HA GLU 67 far 0 64 0 - 8.5-15.8 H GLU 90 - HA GLU 367 far 0 64 0 - 8.7-15.7 H ALA 117 - HA GLU 360 far 0 97 0 - 8.8-13.5 H ALA 61 - HA GLU 367 far 0 72 0 - 9.4-14.8 H GLU 90 - HA GLU 60 far 0 76 0 - 9.6-17.7 Violated in 0 structures by 0.00 A. Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 4.74 A increased from 3.79 A): 1 out of 7 assignments used, quality = 0.71: H ALA 61 + HB2 GLU 60 OK 71 71 100 100 3.6-4.6 4.1=100 H ALA 61 - HB2 GLU 360 far 0 71 0 - 4.8-9.0 H ALA 61 - HB3 GLN 64 far 0 33 0 - 5.4-8.2 H ALA 61 - QB GLU 367 far 0 66 0 - 8.2-13.1 H ALA 61 - QB GLU 67 far 0 66 0 - 8.3-12.5 H ALA 61 - HB3 GLN 364 far 0 33 0 - 8.7-10.8 H ARG 123 - HB2 GLU 360 far 0 97 0 - 9.7-18.2 Violated in 0 structures by 0.00 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 8 assignments used, quality = 0.87: H GLU 60 + HB2 GLU 60 OK 87 89 100 98 2.1-3.0 2251/1.8=62, 4.1=49, 172/4.1=31, 3.0/134=30...(15) H CYS 69 - QB GLU 367 far 10 96 10 - 2.4-10.9 H CYS 69 - QB GLU 67 far 0 96 0 - 3.8-5.4 H GLU 60 - HB2 GLU 360 far 0 89 0 - 4.8-8.2 H GLU 60 - HB3 GLN 64 far 0 44 0 - 7.0-10.8 H CYS 69 - HB3 GLN 64 far 0 54 0 - 7.4-11.3 H CYS 69 - HB3 GLN 364 far 0 54 0 - 7.6-14.5 H GLU 60 - HB3 GLN 364 far 0 44 0 - 9.6-13.3 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 4 assignments used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.3-3.4 862=94, 2250/1.8=76, 172/4.1=39, 2245/3.0=33...(17) H GLU 60 - HB3 GLU 360 far 0 97 0 - 5.6-8.9 H CYS 69 - HB2 GLU 381 far 0 97 0 - 8.2-17.9 H CYS 69 - HB2 GLU 81 far 0 97 0 - 9.4-18.0 Violated in 0 structures by 0.00 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 4.03 A increased from 3.58 A): 1 out of 2 assignments used, quality = 0.70: H ALA 61 + HB3 GLU 60 OK 70 71 100 99 2.6-4.0 4.1=96, 172/862=59, 5.0/298=20, 891/1.8=18...(7) H ALA 61 - HB3 GLU 360 far 0 71 0 - 5.9-8.2 Violated in 1 structures by 0.00 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 9 assignments used, quality = 0.00: H TYR 52 - HB2 GLU 360 poor 13 73 48 39 2.5-18.4 794/1.8=37, ~504=3 H GLN 71 - QB GLU 367 far 2 91 3 - 4.1-12.2 H GLN 71 - QB GLU 67 far 2 91 3 - 4.3-8.1 H TYR 52 - HB2 GLU 60 far 0 73 0 - 6.9-11.8 H ARG 74 - QB GLU 367 far 0 53 0 - 7.1-13.4 H TYR 52 - HB3 GLN 364 far 0 34 0 - 7.5-19.7 H ARG 74 - QB GLU 67 far 0 53 0 - 8.8-12.7 H GLN 71 - HB3 GLN 364 far 0 50 0 - 8.9-17.2 H TYR 52 - HB3 GLN 64 far 0 34 0 - 9.2-12.2 Violated in 9 structures by 0.97 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 3.3-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 87 100 93 94 2.6-3.9 2351/2349=45, 3.8/2332=42, 907/2329=34, 909/2330=33...(9) H GLN 64 - HA ALA 361 far 0 100 0 - 4.2-9.5 H LEU 62 - HA ALA 361 far 0 99 0 - 4.8-7.3 H LEU 93 - HA ALA 61 far 0 99 0 - 5.9-14.4 H LEU 93 - HA ARG 108 far 0 73 0 - 9.0-14.6 H LEU 93 - HA ALA 361 far 0 99 0 - 9.1-11.4 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 5.50 A increased from 4.54 A): 1 out of 6 assignments used, quality = 0.83: H GLU 60 + HA ALA 61 OK 83 97 85 100 5.4-5.6 174/2.9=96, 1671/2.1=77, 175/3.6=69, 6.4=64...(9) H GLN 105 - HA ARG 108 far 0 69 0 - 6.1-8.6 H GLU 60 - HA ALA 361 far 0 97 0 - 6.3-9.7 H GLN 105 - HA GLN 107 far 0 91 0 - 7.0-7.6 H GLN 105 - HA ARG 408 far 0 69 0 - 8.5-16.8 H CYS 69 - HA ALA 61 far 0 100 0 - 9.5-13.2 Violated in 12 structures by 0.03 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.90: QE PHE 50 + HA ALA 61 OK 90 96 95 99 1.4-3.7 71=84, 266/2.1=83, ~277=47, ~1666=34...(6) QE PHE 50 - HA ALA 361 poor 18 96 40 46 2.7-8.9 8131/5.4=31, 71=12, 78/3.6=6, ~869=3...(6) Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 47 + HA ALA 61 far 0 57 0 - 5.6-9.4 QE PHE 47 + HA ALA 361 far 0 57 0 - 6.1-11.8 H GLU 67 + HA ALA 61 far 0 97 0 - 6.3-10.9 H GLU 67 + HA ALA 361 far 0 97 0 - 6.4-12.2 Violated in 20 structures by 2.81 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 2 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 QD1 LEU 62 + QD2 LEU 362 OK 52 100 55 95 1.2-4.9 2269=34, 2.1/2278=16, 2272/2.1=15, 3.1/2284=13...(41) Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 4.21 A increased from 3.55 A): 2 out of 4 assignments used, quality = 0.95: QD1 LEU 65 + QD2 LEU 62 OK 81 90 90 100 1.3-4.6 8281=49, 2.1/2374=43, 2.1/2375=40, 8289/8215=40...(37) QD1 LEU 65 + QD2 LEU 362 OK 73 90 83 98 1.7-5.2 8281=41, 2.1/2374=39, 8289/147=25, 2.1/2375=24...(35) QD2 LEU 93 - QD2 LEU 362 far 3 63 5 - 3.9-7.0 QD2 LEU 93 - QD2 LEU 62 far 2 63 3 - 4.1-8.1 Violated in 0 structures by 0.00 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.58 A increased from 3.19 A): 2 out of 16 assignments used, quality = 0.97: QG1 VAL 88 + QD2 LEU 362 OK 92 100 95 96 1.3-3.8 2270/2.1=29, 2.1/3148=26, 8202/4.0=25, 8197/3.1=23...(30) QG1 VAL 88 + QD2 LEU 62 OK 61 100 63 98 1.3-5.3 2.1/3148=37, 2270/2.1=32, 8197/3.1=28, 4.0/1124=27...(32) QD1 LEU 93 - QD2 LEU 362 far 5 68 8 - 3.6-7.0 QD1 LEU 93 - QD2 LEU 62 far 2 68 3 - 3.5-6.2 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 5.6-10.6 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 5.6-10.8 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 5.7-10.3 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 5.7-12.1 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 6.2-10.0 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 6.6-10.9 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 6.6-10.1 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 6.8-11.4 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 7.0-10.3 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 8.1-11.3 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 8.2-11.8 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD2 LEU 362 OK 38 100 40 94 1.4-5.6 2278=24, 2.1/2260=23, 2272/2.1=17, 3.0/2284=16...(34) QB ALA 115 - QD2 LEU 62 far 2 97 3 - 2.9-7.6 QB ALA 115 - QD2 LEU 362 far 2 97 3 - 3.0-6.1 HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 4.0-9.0 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 5.7-9.9 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 2 out of 6 assignments used, quality = 0.87: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.0-3.2 3.1=100 HB3 LEU 62 + QD2 LEU 362 OK 42 78 55 97 1.1-4.4 2271/2.1=20, 2284=20, 3.1/2260=18, 1.8/152=17...(40) HG3 GLN 91 - QD2 LEU 62 far 0 95 0 - 4.1-10.6 HG3 GLN 91 - QD2 LEU 362 far 0 95 0 - 5.1-9.1 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 6.1-9.2 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 3 out of 11 assignments used, quality = 0.77: HB3 PRO 112 + QD2 LEU 362 OK 49 95 53 100 1.6-5.7 2.3/8268=52, 1.8/8264=52, 8266=47, 8267/2.1=38...(25) QB ALA 61 + QD2 LEU 62 OK 42 100 43 98 2.6-5.5 8145/8215=51, 8146/8216=45, 2.9/8217=40, 882/4.4=31...(22) HB3 PRO 112 + QD2 LEU 62 OK 22 95 25 91 3.0-7.7 3791/2.1=23, 2.3/3747=22, 1.8/3752=16, 3751=15...(24) HB3 GLU 113 - QD2 LEU 62 far 6 76 8 - 2.2-8.9 HB3 GLU 113 - QD2 LEU 362 far 6 76 8 - 3.0-6.8 QB ALA 61 - QD2 LEU 362 far 0 100 0 - 3.8-6.3 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 5.9-10.4 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 6.4-9.7 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 6.8-12.4 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 7.1-11.2 HB2 LYS 80 - QD2 LEU 362 far 0 78 0 - 9.9-17.9 Violated in 5 structures by 0.10 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 4.25 A increased from 3.58 A): 3 out of 21 assignments used, quality = 0.96: HB2 PRO 112 + QD2 LEU 362 OK 90 100 90 100 1.3-4.3 8264=88, 1.8/8266=79, 2.3/8268=75, 8265/2.1=74...(29) HB2 PRO 112 + QD2 LEU 62 OK 47 100 48 99 1.7-6.3 2.3/3747=33, 3752=32, 8303/2.1=30, 1.8/3751=26...(29) QB GLN 59 + QD2 LEU 62 OK 22 97 23 100 2.6-6.0 8137/1618=62, 2.5/2195=40, ~2291=40, 2214/4.4=37...(22) QB GLN 59 - QD2 LEU 362 poor 16 97 23 75 3.6-7.6 2.5/2195=18, ~2196=12, 2214/888=11, ~842=11...(17) HB3 PRO 58 - QD2 LEU 62 far 7 71 10 - 3.7-7.9 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 4.6-8.2 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 4.7-8.6 HB3 PRO 58 - QD2 LEU 362 far 0 71 0 - 5.5-9.6 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 6.0-10.4 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 6.0-9.1 HB2 LEU 118 - QD2 LEU 362 far 0 81 0 - 6.0-12.0 HB2 GLU 60 - QD2 LEU 362 far 0 68 0 - 6.3-9.9 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 6.3-12.4 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 6.4-9.5 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 6.6-10.4 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 6.8-12.2 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 7.0-13.1 QB GLU 67 - QD2 LEU 362 far 0 78 0 - 7.1-11.2 QB GLN 105 - QD2 LEU 362 far 0 100 0 - 9.1-12.6 QB PRO 75 - QD2 LEU 362 far 0 97 0 - 9.3-16.8 HG3 PRO 97 - QD2 LEU 362 far 0 100 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 5.50 A increased from 4.69 A): 4 out of 10 assignments used, quality = 0.82: HG2 GLU 113 + QD2 LEU 362 OK 46 60 78 100 1.8-6.0 3.9/8213=88, 1.8/3834=47, ~3835=43, 2276/2.1=41...(17) HG2 GLN 59 + QD2 LEU 62 OK 32 99 33 99 4.6-7.6 2208/2.1=78, 2206/1618=62, ~2207=53, 3.7/2195=52...(10) HG2 GLU 113 + QD2 LEU 62 OK 30 60 53 95 1.5-9.3 1.8/3834=31, ~3835=24, 2276/2.1=24, 3833=23...(17) QB GLU 90 + QD2 LEU 62 OK 30 76 40 98 2.9-10.2 1157/2312=65, 5.4/3177=31, 3.3/2311=30, 6.0/2314=23...(17) HG2 GLN 59 - QD2 LEU 362 poor 16 99 28 59 3.1-9.2 3.7/2195=23, 2208/2269=16, ~2207=16, 2206/8208=11...(7) QB GLU 90 - QD2 LEU 362 far 6 76 8 - 4.6-8.4 HG3 GLN 64 - QD2 LEU 62 far 0 96 0 - 5.8-8.3 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 7.0-11.4 HG3 GLN 64 - QD2 LEU 362 far 0 96 0 - 7.1-9.3 HB3 CYS 69 - QD2 LEU 362 far 0 93 0 - 7.6-12.9 Violated in 0 structures by 0.00 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 4.39 A increased from 3.90 A): 4 out of 6 assignments used, quality = 0.93: HB2 PHE 92 + QD2 LEU 362 OK 61 73 85 98 1.7-5.9 1.8/8212=50, 2.4/147=46, 3238=32, 4.4/166=28...(20) HB3 PHE 92 + QD2 LEU 362 OK 57 65 90 97 1.9-5.6 2.4/147=46, 1.8/3238=39, 4.4/166=28, 3.0/3228=26...(16) HB2 PHE 92 + QD2 LEU 62 OK 37 73 53 97 1.0-8.9 2.4/147=36, 1.8/8212=30, 2277/2.1=22, 3.0/2289=22...(23) HB3 PHE 92 + QD2 LEU 62 OK 34 65 55 94 0.9-8.7 2.4/147=36, 1.8/3238=24, 3.0/2289=22, 4.4/2309=21...(17) HD2 ARG 66 - QD2 LEU 362 far 12 97 13 - 3.5-9.2 HD2 ARG 66 - QD2 LEU 62 far 5 97 5 - 3.5-8.0 Violated in 1 structures by 0.04 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 2 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 QD2 LEU 62 + QD1 LEU 362 OK 52 100 55 95 1.2-4.9 2260=34, 2278/2.1=16, 2.1/2272=15, 8214/2196=13...(40) QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 3.83 A): 2 out of 14 assignments used, quality = 0.72: QG1 VAL 88 + QD1 LEU 62 OK 50 100 53 95 1.4-6.6 8197/3.1=32, 2262/2.1=30, ~3148=25, 8202/3.9=23...(21) QG1 VAL 88 + QD1 LEU 362 OK 45 100 48 95 1.4-5.7 2262/2.1=45, 8202/4.0=29, 8197/3.1=27, 3794/8265=22...(19) HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 5.3-13.9 QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 5.7-10.2 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 5.8-10.4 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 6.0-10.7 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 6.5-10.4 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 6.6-12.3 QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 6.7-12.0 HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 6.7-11.2 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 6.8-11.9 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 7.1-12.1 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 7.5-13.9 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 8.2-12.7 Violated in 8 structures by 0.34 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.86: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.0-3.1 3.1=100 HB3 LEU 62 + QD1 LEU 362 OK 36 78 48 97 1.1-4.7 2264/2.1=23, 3.1/2269=19, 1.8/2273=18, 770=18...(40) QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.4-9.3 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 6.0-11.2 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 6.5-12.7 HG3 GLN 91 - QD1 LEU 362 far 0 95 0 - 7.3-11.3 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD1 LEU 362 OK 46 100 48 97 1.4-5.2 2.1/2269=27, 2278/2.1=23, 2279=20, 3.0/770=17...(32) QB ALA 115 - QD1 LEU 62 far 7 97 8 - 2.8-8.4 HB3 LEU 93 - QD1 LEU 362 far 0 71 0 - 4.0-10.3 QB ALA 115 - QD1 LEU 362 far 0 97 0 - 4.0-7.1 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 5.8-11.4 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 2 out of 14 assignments used, quality = 0.97: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.8 3.1=100 HB2 LEU 62 + QD1 LEU 362 OK 40 96 43 99 2.1-5.1 1.8/2271=25, 151=24, 3.1/2269=22, 152/2.1=19...(42) HB2 LEU 86 - QD1 LEU 62 far 0 100 0 - 6.7-14.7 HB2 LEU 86 - QD1 LEU 362 far 0 100 0 - 7.1-14.2 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 7.3-10.8 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 7.3-12.2 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 7.4-11.6 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 7.6-11.0 HG3 ARG 123 - QD1 LEU 362 far 0 96 0 - 9.1-16.9 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 9.2-18.5 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 9.5-14.9 HG2 ARG 70 - QD1 LEU 62 far 0 83 0 - 9.5-16.3 HB3 GLU 53 - QD1 LEU 362 far 0 68 0 - 10.0-16.8 QB ARG 48 - QD1 LEU 62 far 0 87 0 - 10.0-13.9 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 = 0.67: HB3 PRO 112 + QD1 LEU 362 OK 35 95 38 100 1.9-6.4 1.8/8265=58, 8267=48, 8266/2.1=46, ~8264=41...(23) HB3 GLU 113 + QD1 LEU 362 OK 32 76 45 95 1.7-5.6 ~8213=31, 3.0/3837=27, 3.0/3832=21, 3.0/3835=19...(19) HB3 PRO 112 + QD1 LEU 62 OK 24 95 28 94 1.4-8.3 3791=29, 1.8/8303=26, 2.3/3745=20, 3751/2.1=17...(20) HB3 GLU 113 - QD1 LEU 62 far 6 76 8 - 2.1-6.6 QB ALA 61 - QD1 LEU 62 far 2 100 3 - 2.3-5.8 QB ALA 61 - QD1 LEU 362 far 2 100 3 - 3.6-7.8 HG LEU 96 - QD1 LEU 62 far 0 81 0 - 6.4-13.1 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 6.5-11.2 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 6.5-9.9 HG LEU 96 - QD1 LEU 362 far 0 81 0 - 7.1-11.8 HB2 LYS 80 - QD1 LEU 362 far 0 78 0 - 9.6-19.5 Violated in 7 structures by 0.14 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 3 out of 23 assignments used, quality = 0.71: QB GLN 59 + QD1 LEU 62 OK 36 97 38 98 1.9-5.8 8137/1619=40, 2.5/2196=31, ~2291=29, 3.9/852=27...(20) HB2 PRO 112 + QD1 LEU 62 OK 33 100 35 93 1.5-7.6 1.8/3791=28, 2.3/3745=20, 3794/8300=20, 3752/2.1=17...(21) HB2 PRO 112 + QD1 LEU 362 OK 32 100 33 100 1.5-5.1 8265=65, 8264/2.1=61, 1.8/8267=54, ~8266=39...(24) QB GLN 59 - QD1 LEU 362 far 12 97 13 - 2.0-6.8 HB3 PRO 58 - QD1 LEU 62 far 0 71 0 - 3.9-8.8 HB3 PRO 58 - QD1 LEU 362 far 0 71 0 - 4.2-10.4 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 5.1-11.9 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 5.4-8.7 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 5.4-8.0 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 5.6-9.2 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.2-12.5 HB2 GLU 60 - QD1 LEU 362 far 0 68 0 - 6.6-10.6 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 6.7-11.0 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 6.8-12.6 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 7.2-13.6 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 7.5-12.3 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 7.7-11.1 QB GLU 67 - QD1 LEU 362 far 0 78 0 - 8.1-12.5 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 9.3-14.2 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 9.4-16.8 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 9.5-14.8 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 9.8-12.5 QB PRO 75 - QD1 LEU 362 far 0 97 0 - 9.9-17.2 Violated in 3 structures by 0.02 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 4.64 A increased from 4.37 A): 3 out of 10 assignments used, quality = 0.91: HG2 GLU 113 + QD1 LEU 362 OK 73 85 88 99 1.6-6.2 3832=42, 1.8/3835=38, 3.9/3837=36, 3833/2.1=29...(18) HG2 GLU 113 + QD1 LEU 62 OK 42 85 55 90 1.7-7.0 3832=27, 1.8/3835=21, 3.9/3837=21, 3833/2.1=19...(17) HG2 GLN 59 + QD1 LEU 62 OK 40 87 48 97 3.2-7.1 3.5/852=49, 3.7/2196=41, 1.8/2207=37, 2208=36...(14) HG2 GLN 59 - QD1 LEU 362 far 15 87 18 - 3.4-7.5 QB GLU 90 - QD1 LEU 62 far 2 95 3 - 4.5-11.4 HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 5.8-8.2 HG3 GLN 64 - QD1 LEU 362 far 0 100 0 - 6.4-10.8 QB GLU 90 - QD1 LEU 362 far 0 95 0 - 6.6-10.5 HB3 CYS 69 - QD1 LEU 362 far 0 73 0 - 7.8-13.8 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 8.0-12.7 Violated in 1 structures by 0.02 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.50 A increased from 5.09 A): 2 out of 4 assignments used, quality = 0.62: HB2 PHE 92 + QD1 LEU 62 OK 41 85 50 97 1.5-11.1 ~147=33, ~8212=29, 3238/2.1=29, 4.4/2302=28...(16) HB2 PHE 92 + QD1 LEU 362 OK 36 85 43 100 2.4-7.1 ~8215=80, ~8212=49, 3238/2.1=47, ~147=43...(15) HD2 ARG 66 - QD1 LEU 62 poor 12 99 25 47 3.4-8.3 2422/5.9=37, 2422/7.9=7, 2808/8300=7, 2808/2270=3 HD2 ARG 66 - QD1 LEU 362 far 10 99 10 - 5.0-9.0 Violated in 4 structures by 0.11 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 62 + HG LEU 362 OK 59 100 60 98 1.4-5.6 2269/2.1=28, 2263=27, 2.1/2272=22, 2284/3.0=22...(34) Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 62 + HG LEU 362 OK 67 100 68 100 1.4-5.2 2260/2.1=33, 2.1/2278=33, 2272=31, 770/3.0=27...(36) Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 5.36 A increased from 4.76 A): 2 out of 8 assignments used, quality = 0.90: QD1 LEU 65 + HG LEU 62 OK 81 97 85 99 2.5-5.9 2361/2.1=51, ~2375=42, 887/884=41, ~2374=41...(13) QD1 LEU 65 + HG LEU 362 OK 49 97 53 97 1.3-7.8 2261/2.1=45, ~2374=36, 887/884=29, 2368/3.7=28...(15) QD2 LEU 89 - HG LEU 62 poor 13 65 20 - 3.3-10.0 QD2 LEU 89 - HG LEU 362 far 3 65 5 - 4.9-9.5 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 7.5-12.7 QD1 LEU 87 - HG LEU 362 far 0 71 0 - 7.8-12.9 QD1 LEU 84 - HG LEU 362 far 0 71 0 - 9.3-14.1 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 2 out of 10 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 62 + HG LEU 362 OK 24 99 25 99 2.2-5.9 1.8/2283=23, 152/2.1=22, 3.1/2278=22, 2273/2.1=22...(39) HG LEU 89 - HG LEU 62 far 0 60 0 - 4.0-11.9 HG LEU 89 - HG LEU 362 far 0 60 0 - 4.8-11.6 HB2 LEU 86 - HG LEU 362 far 0 100 0 - 7.3-16.0 QB LEU 84 - HG LEU 362 far 0 100 0 - 7.4-13.1 QB LEU 84 - HG LEU 62 far 0 100 0 - 7.5-14.0 HB2 LEU 86 - HG LEU 62 far 0 100 0 - 8.1-18.2 HG3 PRO 109 - HG LEU 362 far 0 96 0 - 9.1-14.2 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 9.6-16.3 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 10 assignments used, quality = 0.65: QB ALA 61 + HG LEU 62 OK 32 99 33 100 3.5-6.1 8209/2.1=87, 3.6/884=77, ~8217=42, 1603/4.3=34...(13) QB ALA 61 + HG LEU 362 OK 32 99 33 99 3.9-8.6 1600/3.0=79, 1596/2.1=73, 1595/2.1=25, 8209/2278=25...(14) HB3 PRO 112 + HG LEU 362 OK 23 78 30 100 2.6-8.2 ~8264=60, ~8265=57, ~8268=52, 8266/2.1=46...(25) HB3 PRO 112 - HG LEU 62 poor 16 78 20 - 2.9-11.2 QB ARG 66 - HG LEU 62 far 2 71 3 - 4.2-9.8 QB ARG 66 - HG LEU 362 far 0 71 0 - 4.9-10.4 HG LEU 96 - HG LEU 62 far 0 96 0 - 6.6-15.5 HG LEU 96 - HG LEU 362 far 0 96 0 - 8.3-14.0 HB3 PRO 109 - HG LEU 362 far 0 100 0 - 8.5-13.2 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 9.5-15.0 Violated in 6 structures by 0.08 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 62 + HG LEU 362 OK 39 100 40 98 1.6-5.2 2284/2.1=24, 770/2.1=21, 3.1/2278=18, 2286/3.0=16...(40) HB3 LEU 89 - HG LEU 62 far 0 87 0 - 3.7-12.9 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 5.7-10.8 HB3 LEU 86 - HG LEU 362 far 0 76 0 - 7.1-16.5 HB3 LEU 86 - HG LEU 62 far 0 76 0 - 8.2-18.8 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 62 + HB3 LEU 362 OK 82 100 83 100 1.1-4.4 8209/1600=41, 2.1/770=28, 2264=27, 2269/3.1=25...(45) Violated in 0 structures by 0.00 A. Peak 2285 from c13no.peaks (1.75, 1.31, 42.19 ppm; 3.17 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 62 + HB3 LEU 362 OK 41 100 43 97 2.3-4.4 2286=29, 3.1/2284=17, 5.6/1600=16, 3.1/770=15...(40) HG LEU 89 - HB3 LEU 62 far 0 85 0 - 5.6-11.8 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 6.4-12.4 QB LEU 84 - HB3 LEU 362 far 0 100 0 - 7.9-13.6 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 8.6-13.5 HB2 LEU 86 - HB3 LEU 362 far 0 93 0 - 8.7-16.9 HB2 LEU 86 - HB3 LEU 62 far 0 93 0 - 9.2-17.3 HG3 PRO 109 - HB3 LEU 362 far 0 100 0 - 9.9-15.5 HG3 ARG 123 - HB3 LEU 362 far 0 100 0 - 10.0-20.9 Violated in 0 structures by 0.00 A. Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 2 out of 8 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 62 + HB2 LEU 362 OK 41 100 43 96 2.3-4.4 2285=28, 2284/3.1=16, 770/3.1=14, 2287/2.9=14...(39) HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 5.1-12.7 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 6.0-13.4 HB3 LEU 86 - HB2 LEU 345 far 0 75 0 - 6.8-24.3 HB3 LEU 86 - HB2 LEU 362 far 0 76 0 - 8.5-18.1 HB3 LEU 86 - HB2 LEU 45 far 0 75 0 - 9.2-22.2 HB3 LEU 86 - HB2 LEU 62 far 0 76 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 2 out of 9 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 62 + HA LEU 362 OK 49 100 50 98 1.0-5.7 769=25, 1600/4.9=24, 2286/2.9=19, 2284/4.0=18...(38) HB3 LEU 89 - HA LEU 362 far 0 87 0 - 5.2-10.7 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 5.9-11.4 HB3 LEU 86 - HA LEU 345 far 0 56 0 - 7.2-23.2 HB3 LEU 86 - HA LEU 45 far 0 56 0 - 8.2-21.0 HB3 LEU 86 - HA LEU 362 far 0 76 0 - 9.2-15.4 HB3 LEU 89 - HA LEU 345 far 0 66 0 - 9.3-21.2 HB3 LEU 86 - HA LEU 62 far 0 76 0 - 9.4-16.1 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 5.49 A increased from 4.63 A): 2 out of 15 assignments used, quality = 0.95: QG1 VAL 88 + HG LEU 362 OK 84 100 85 99 1.5-5.7 2262/2.1=60, 8202/3.7=52, 2270/2.1=47, 886/884=43...(14) QG1 VAL 88 + HG LEU 62 OK 67 100 68 99 1.1-7.7 8197/3.0=52, 2270/2.1=52, ~3148=47, 2262/2.1=40...(13) QD1 LEU 93 - HG LEU 62 far 9 68 13 - 5.0-9.4 QD1 LEU 93 - HG LEU 362 far 7 68 10 - 4.6-10.4 HB3 LEU 96 - HG LEU 62 far 0 97 0 - 5.8-16.7 HB3 LEU 96 - HG LEU 362 far 0 97 0 - 7.0-14.3 QD1 LEU 118 - HG LEU 362 far 0 76 0 - 7.2-13.0 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 7.5-14.9 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 7.7-13.1 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 7.8-13.8 QD2 LEU 86 - HG LEU 362 far 0 85 0 - 8.0-13.5 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 8.5-14.6 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 8.6-14.9 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 8.6-13.2 QG2 ILE 100 - HG LEU 62 far 0 98 0 - 9.2-17.3 Violated in 1 structures by 0.01 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 3 out of 17 assignments used, quality = 0.59: HA PRO 112 + QD2 LEU 362 OK 33 96 35 99 2.2-5.5 2.3/8266=51, 2.3/8264=49, 3.8/8268=38, ~8265=32...(25) HA PHE 92 + QD2 LEU 62 OK 22 71 40 78 2.2-7.5 3.7/147=19, 3.0/8212=16, 6.3/2312=15, 3.0/3238=12...(16) HA GLN 59 + QD2 LEU 62 OK 21 96 23 98 1.5-5.1 2291/2.1=46, 1873/3.1=42, 2215/4.4=31, 2196/2.1=30...(18) HA PRO 112 - QD2 LEU 62 far 14 96 15 - 3.1-8.0 HA PHE 92 - QD2 LEU 362 far 12 71 18 - 2.1-5.8 HA GLN 91 - QD2 LEU 62 far 2 100 3 - 3.5-10.6 HA GLN 59 - QD2 LEU 362 far 0 96 0 - 3.7-6.5 HA GLN 91 - QD2 LEU 362 far 0 100 0 - 5.6-8.7 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 5.8-9.5 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 5.9-8.5 QA GLY 127 - QD2 LEU 362 far 0 100 0 - 8.3-23.3 QA GLY 127 - QD2 LEU 62 far 0 100 0 - 9.1-23.7 QA GLY 121 - QD2 LEU 362 far 0 98 0 - 9.1-14.2 HA GLN 105 - QD2 LEU 362 far 0 99 0 - 9.2-12.7 HA GLN 82 - QD2 LEU 362 far 0 92 0 - 9.8-14.6 QA GLY 121 - QD2 LEU 62 far 0 98 0 - 9.8-15.1 HA GLN 105 - QD2 LEU 62 far 0 99 0 - 9.9-13.8 Violated in 6 structures by 0.14 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 4.45 A increased from 3.56 A): 4 out of 18 assignments used, quality = 0.96: HA GLN 59 + QD1 LEU 62 OK 84 96 88 100 1.5-5.4 2291/2.1=73, 1873/3.1=64, 2196=64, 2215/4.4=50...(21) HA PRO 112 + QD1 LEU 62 OK 42 96 45 98 1.8-8.7 3745=41, 2.3/3791=36, 2.3/8303=31, 3746/2.1=25...(26) HA PRO 112 + QD1 LEU 362 OK 38 96 40 100 2.3-6.5 2.3/8265=76, 2.3/8267=73, ~8264=53, ~8266=51...(29) HA GLN 59 + QD1 LEU 362 OK 34 96 38 95 1.8-6.7 ~8218=43, 2196=27, 1873/770=21, 2195/2.1=20...(19) HA PHE 92 - QD1 LEU 62 poor 19 71 28 - 3.6-9.8 HA PHE 92 - QD1 LEU 362 far 5 71 8 - 3.2-7.9 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 5.3-8.8 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 5.4-10.0 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 5.6-13.2 QA GLY 127 - QD1 LEU 362 far 0 100 0 - 6.3-23.7 HA GLN 91 - QD1 LEU 362 far 0 100 0 - 6.6-10.9 QA GLY 127 - QD1 LEU 62 far 0 100 0 - 7.1-24.2 QA GLY 121 - QD1 LEU 362 far 0 98 0 - 7.9-14.7 HA GLN 82 - QD1 LEU 362 far 0 92 0 - 8.2-16.3 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 8.7-15.4 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 9.4-14.6 HA GLN 82 - QD1 LEU 62 far 0 92 0 - 9.8-16.4 HA GLN 105 - QD1 LEU 362 far 0 99 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 1 out of 11 assignments used, quality = 0.40: HA GLN 59 + HG LEU 62 OK 40 96 43 99 1.9-6.6 1873/3.0=66, 2215/884=66, 2196/2.1=49, 2198/3.0=48...(16) HA PHE 92 - HG LEU 62 poor 16 71 23 - 2.9-11.0 HA GLN 59 - HG LEU 362 far 12 96 13 - 3.8-8.1 HA PRO 112 - HG LEU 62 far 10 96 10 - 3.9-11.8 HA PRO 112 - HG LEU 362 far 5 96 5 - 3.9-8.4 HA PHE 92 - HG LEU 362 far 2 71 3 - 3.0-8.5 HA GLN 91 - HG LEU 62 far 0 100 0 - 6.3-14.6 HA GLN 91 - HG LEU 362 far 0 100 0 - 7.2-12.5 HB3 SER 111 - HG LEU 62 far 0 68 0 - 7.7-12.9 HB3 SER 111 - HG LEU 362 far 0 68 0 - 7.8-11.4 QA GLY 127 - HG LEU 362 far 0 100 0 - 8.9-28.6 Violated in 13 structures by 0.82 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 2 out of 10 assignments used, quality = 0.94: H ALA 63 + HA LEU 62 OK 92 92 100 100 2.8-3.6 3.6=100 H GLU 90 + HA LEU 62 OK 28 100 30 94 3.0-11.0 411=77, 406/428=21, 2311/3.9=19, 7.6/3222=13...(14) H ALA 63 - HA LEU 362 far 14 92 15 - 3.1-7.2 H GLU 90 - HA LEU 362 far 0 100 0 - 5.0-8.9 H GLU 90 - HA LEU 345 far 0 82 0 - 6.3-17.3 H ALA 117 - HA LEU 362 far 0 89 0 - 7.7-13.2 H GLU 90 - HA LEU 45 far 0 82 0 - 8.8-17.8 H HIS 51 - HA LEU 62 far 0 87 0 - 8.9-12.2 H HIS 51 - HA LEU 362 far 0 87 0 - 9.6-15.6 H ALA 117 - HA LEU 62 far 0 89 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.48 A increased from 4.22 A): 1 out of 12 assignments used, quality = 0.74: H LEU 65 + HA LEU 62 OK 74 85 88 99 3.1-4.6 203=69, 202/3.6=48, 2315/3.9=40, 1698/5.0=31...(16) H ARG 66 - HA LEU 62 poor 16 63 25 - 3.8-6.3 HE ARG 44 - HA LEU 45 far 5 71 8 - 3.2-8.5 H LEU 65 - HA LEU 362 far 2 85 3 - 4.1-7.1 H ARG 66 - HA LEU 362 far 0 63 0 - 5.1-7.7 HE ARG 44 - HA LEU 345 far 0 71 0 - 7.8-14.7 HE ARG 44 - HA LEU 62 far 0 92 0 - 8.7-18.4 H ARG 66 - HA LEU 345 far 0 45 0 - 9.2-17.2 H ARG 66 - HA LEU 45 far 0 45 0 - 9.3-15.1 HE ARG 44 - HA LEU 362 far 0 92 0 - 9.5-17.6 H LEU 65 - HA LEU 45 far 0 64 0 - 9.6-15.3 H LEU 65 - HA LEU 345 far 0 64 0 - 9.7-17.5 Violated in 3 structures by 0.01 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 2 out of 8 assignments used, quality = 0.92: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.4-2.8 3.0=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.6-2.8 3.0=100 H GLN 64 - HA LEU 62 far 5 97 5 - 3.5-4.8 H LEU 62 - HA LEU 362 far 0 85 0 - 4.0-5.7 H GLN 64 - HA LEU 362 far 0 97 0 - 4.7-7.4 H LEU 93 - HA LEU 62 far 0 100 0 - 4.9-9.9 H LEU 93 - HA LEU 362 far 0 100 0 - 6.4-8.4 H LEU 45 - HA LEU 345 far 0 45 0 - 8.2-15.0 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.22 A): 0 out of 10 assignments used, quality = 0.00: H GLN 59 + HB2 LEU 362 far 10 68 15 - 4.6-10.8 H LEU 89 + HB2 LEU 62 far 7 99 8 - 4.4-11.9 H ALA 116 + HB2 LEU 362 far 7 97 8 - 4.8-9.4 H GLN 59 + HB2 LEU 62 far 7 68 10 - 4.3-7.0 H LEU 89 + HB2 LEU 362 far 2 99 3 - 4.0-11.6 H ALA 116 + HB2 LEU 62 far 0 97 0 - 5.5-11.4 H LEU 68 + HB2 LEU 45 far 0 100 0 - 8.0-11.2 H LEU 68 + HB2 LEU 345 far 0 100 0 - 8.6-18.0 H LEU 89 + HB2 LEU 345 far 0 98 0 - 9.3-21.0 H GLY 127 + HB2 LEU 362 far 0 68 0 - 9.8-30.0 Violated in 6 structures by 0.06 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 10 assignments used, quality = 0.78: H ALA 63 + HB3 LEU 62 OK 78 81 98 99 2.9-4.3 4.6=79, 1878/1.8=75, 176/4.0=53, 904/3.1=42...(7) H ALA 63 - HB3 LEU 362 poor 20 81 30 81 3.5-7.2 6.2/1600=26, 3.6/2287=21, 5.1/2284=18, 1878/2286=17...(9) H GLU 90 - HB3 LEU 62 far 2 100 3 - 4.4-11.6 H GLU 90 - HB3 LEU 362 far 0 100 0 - 5.0-11.2 H ALA 117 - HB3 LEU 362 far 0 97 0 - 5.6-12.7 H GLY 94 - HB3 LEU 62 far 0 68 0 - 7.0-12.3 H GLY 94 - HB3 LEU 362 far 0 68 0 - 7.6-11.3 H ALA 117 - HB3 LEU 62 far 0 97 0 - 8.0-12.0 H HIS 51 - HB3 LEU 362 far 0 73 0 - 9.2-16.6 H HIS 51 - HB3 LEU 62 far 0 73 0 - 9.5-14.3 Violated in 1 structures by 0.01 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 0 out of 8 assignments used, quality = 0.00: H LEU 89 + HB3 LEU 62 far 7 99 8 - 3.5-11.3 H GLN 59 + HB3 LEU 62 far 5 68 8 - 3.8-8.6 H ALA 116 + HB3 LEU 362 far 5 97 5 - 4.0-10.3 H LEU 89 + HB3 LEU 362 far 2 99 3 - 2.9-10.4 H GLN 59 + HB3 LEU 362 far 0 68 0 - 5.7-10.0 H ALA 116 + HB3 LEU 62 far 0 97 0 - 6.1-10.2 H LEU 68 + HB3 LEU 62 far 0 100 0 - 9.4-13.5 H LEU 68 + HB3 LEU 362 far 0 100 0 - 10.0-15.1 Violated in 18 structures by 0.66 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.50 A increased from 5.24 A): 2 out of 6 assignments used, quality = 0.90: QD PHE 92 + HG LEU 362 OK 78 97 80 100 2.6-7.2 ~8216=78, 147/2.1=55, 186/884=47, ~8212=43...(25) QD PHE 92 + HG LEU 62 OK 55 97 58 99 1.8-10.4 147/2.1=42, ~2309=32, ~166=32, ~2302=29...(20) HE22 GLN 59 - HG LEU 62 far 7 93 8 - 4.7-10.0 H LEU 96 - HG LEU 62 far 0 99 0 - 6.0-15.1 HE22 GLN 59 - HG LEU 362 far 0 93 0 - 6.1-10.9 H LEU 96 - HG LEU 362 far 0 99 0 - 7.7-14.4 Violated in 1 structures by 0.08 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 5.50 A increased from 4.90 A): 2 out of 9 assignments used, quality = 0.86: H ALA 63 + HG LEU 62 OK 81 81 100 100 2.2-5.5 1878/3.0=84, 176/884=84, 6.0=79, 904/2.1=74...(12) H GLU 90 + HG LEU 62 OK 27 100 30 89 2.5-13.8 411/4.3=66, 2311/2.1=35, 1147/2280=20, 6.9/2288=16...(7) H ALA 63 - HG LEU 362 far 12 81 15 - 4.4-8.1 H ALA 117 - HG LEU 362 far 5 97 5 - 4.2-12.1 H GLY 94 - HG LEU 62 far 3 68 5 - 5.5-13.2 H GLU 90 - HG LEU 362 far 2 100 3 - 5.2-10.2 H GLY 94 - HG LEU 362 far 0 68 0 - 6.5-11.4 H ALA 117 - HG LEU 62 far 0 97 0 - 6.8-13.4 H HIS 51 - HG LEU 62 far 0 73 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.72 A increased from 3.77 A): 2 out of 6 assignments used, quality = 0.90: H LEU 62 + HG LEU 62 OK 85 85 100 100 1.6-4.6 884=85, 883/3.0=57, 1877/3.0=53, 888/2.1=51...(18) H LEU 62 + HG LEU 362 OK 33 85 40 98 3.1-7.4 2304/2.1=25, 1877/3.0=25, 4.4/2278=24, 3.6/2282=23...(26) H LEU 93 - HG LEU 62 far 15 100 15 - 4.0-10.8 H GLN 64 - HG LEU 62 far 15 97 15 - 4.4-7.2 H GLN 64 - HG LEU 362 far 0 97 0 - 5.1-9.9 H LEU 93 - HG LEU 362 far 0 100 0 - 5.1-9.8 Violated in 0 structures by 0.00 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 5.27 A increased from 4.44 A): 5 out of 11 assignments used, quality = 0.99: QD PHE 92 + QD1 LEU 362 OK 92 100 93 100 2.1-5.5 ~8216=74, 147/2.1=56, 2.2/2302=46, ~8212=41...(34) HZ PHE 92 + QD1 LEU 362 OK 66 73 90 99 2.0-6.8 ~8216=74, 2.2/2302=46, 176/8301=46, ~166=40...(14) QD PHE 92 + QD1 LEU 62 OK 60 100 60 100 1.7-9.2 147/2.1=43, 2.2/2302=37, 2.4/2277=32, ~2309=30...(35) HZ PHE 92 + QD1 LEU 62 OK 36 73 58 85 2.5-10.3 2.2/2302=37, ~2309=30, ~166=30, 5.8/2277=19...(13) HE22 GLN 59 + QD1 LEU 62 OK 22 100 23 100 2.9-8.0 1.7/852=80, 856/1619=66, 867/2196=43, 3.5/2208=41...(9) HE22 GLN 59 - QD1 LEU 362 poor 13 100 23 59 4.6-8.7 856/1619=22, 867/2196=18, 167/842=13, 3.5/2207=11...(7) H LEU 96 - QD1 LEU 62 far 0 85 0 - 5.9-12.9 H LEU 96 - QD1 LEU 362 far 0 85 0 - 7.6-11.9 HE22 GLN 107 - QD1 LEU 362 far 0 90 0 - 9.2-14.9 H PHE 50 - QD1 LEU 62 far 0 81 0 - 9.7-13.0 H PHE 50 - QD1 LEU 362 far 0 81 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 2 out of 4 assignments used, quality = 0.91: QE PHE 92 + QD1 LEU 362 OK 76 83 93 100 1.7-5.5 ~8215=73, 2309/2.1=49, 3893/3885=39, ~147=39...(28) QE PHE 92 + QD1 LEU 62 OK 62 83 78 97 1.8-8.9 2309/2.1=39, ~147=30, ~2308=25, 1657/1619=22...(28) QD PHE 50 - QD1 LEU 62 far 0 100 0 - 5.6-9.1 QD PHE 50 - QD1 LEU 362 far 0 100 0 - 6.2-11.1 Violated in 1 structures by 0.03 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 5.50 A increased from 4.58 A): 4 out of 8 assignments used, quality = 0.91: H ALA 63 + QD1 LEU 62 OK 64 65 98 100 2.2-5.5 5.1=100 H ALA 117 + QD1 LEU 362 OK 50 100 50 100 3.2-9.0 1299=99, 1294/1619=73, 3.6/3885=71, 533/978=51...(6) H ALA 63 + QD1 LEU 362 OK 31 65 50 93 3.9-7.8 6.2/1596=41, 4.6/770=29, 3.6/146=28, 5.1/2269=27...(10) H GLU 90 + QD1 LEU 62 OK 28 99 30 93 3.1-10.9 411/3.9=68, 2311/2.1=35, 412/2305=23, 6.9/2270=23...(8) H ALA 117 - QD1 LEU 62 far 17 100 18 - 4.4-10.1 H GLY 94 - QD1 LEU 62 far 6 83 8 - 5.3-11.3 H GLU 90 - QD1 LEU 362 far 5 99 5 - 4.9-9.3 H GLY 94 - QD1 LEU 362 far 4 83 5 - 5.2-9.8 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.48 A increased from 4.22 A): 2 out of 6 assignments used, quality = 0.97: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 1.3-4.3 4.4=100 H LEU 62 + QD1 LEU 362 OK 45 95 48 99 2.6-6.9 3.6/1596=49, 889=27, 884/2279=25, 4.0/770=23...(30) H LEU 93 - QD1 LEU 62 far 15 100 15 - 3.2-9.3 H GLN 64 - QD1 LEU 62 far 5 100 5 - 3.9-7.0 H LEU 93 - QD1 LEU 362 far 2 100 3 - 3.6-8.4 H GLN 64 - QD1 LEU 362 far 2 100 3 - 4.5-9.4 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 2 out of 11 assignments used, quality = 0.42: H ALA 116 + QD1 LEU 362 OK 27 97 28 100 3.0-7.3 2.9/1619=61, 977/2.1=59, 978=50, 3.0/3885=50...(14) H ALA 116 + QD1 LEU 62 OK 20 97 30 69 2.5-8.4 978=30, 2.9/8301=21, 977/2260=18, 3824/3837=10...(9) H LEU 89 - QD1 LEU 62 poor 19 99 25 78 2.0-9.4 2314/2.1=31, 4.1/2270=27, ~3177=20, 3166/8300=17...(9) H GLN 59 - QD1 LEU 362 far 7 68 10 - 3.9-8.3 H GLN 59 - QD1 LEU 62 far 5 68 8 - 3.6-7.5 H LEU 89 - QD1 LEU 362 far 0 99 0 - 5.0-9.2 H GLY 127 - QD1 LEU 362 far 0 68 0 - 8.4-25.1 H LEU 68 - QD1 LEU 62 far 0 100 0 - 8.4-12.6 H GLY 127 - QD1 LEU 62 far 0 68 0 - 9.1-25.5 H LEU 68 - QD1 LEU 362 far 0 100 0 - 9.4-14.4 H GLN 101 - QD1 LEU 62 far 0 85 0 - 9.8-16.3 Violated in 12 structures by 1.03 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 0 out of 6 assignments used, quality = 0.00: H LEU 65 + QD1 LEU 362 far 13 85 15 - 4.5-9.3 H ARG 66 + QD1 LEU 362 far 5 63 8 - 4.9-10.1 H LEU 65 + QD1 LEU 62 far 4 85 5 - 3.7-7.3 H ARG 66 + QD1 LEU 62 far 3 63 5 - 4.3-8.6 HE ARG 44 + QD1 LEU 62 far 0 92 0 - 8.5-18.8 HE ARG 44 + QD1 LEU 362 far 0 92 0 - 9.8-17.2 Violated in 8 structures by 0.19 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 5.45 A increased from 4.85 A): 2 out of 6 assignments used, quality = 0.90: H GLU 113 + QD1 LEU 362 OK 78 87 90 100 2.8-5.5 3.7/8265=80, 3.7/8267=78, ~8213=72, 2.9/3837=54...(26) H GLU 113 + QD1 LEU 62 OK 56 87 65 99 2.9-7.0 3.7/3791=38, 1274=35, 3.5/3745=34, 3.7/8303=31...(24) H VAL 88 - QD1 LEU 62 far 14 95 15 - 3.8-10.5 H VAL 88 - QD1 LEU 362 far 5 95 5 - 5.0-9.7 H GLY 110 - QD1 LEU 62 far 0 63 0 - 6.6-11.5 H GLY 110 - QD1 LEU 362 far 0 63 0 - 7.3-10.2 Violated in 0 structures by 0.00 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 3 out of 11 assignments used, quality = 0.97: QD PHE 92 + QD2 LEU 362 OK 87 100 88 99 1.7-4.1 147=56, 2.2/166=35, 2.4/8212=34, 2.4/3238=26...(38) QD PHE 92 + QD2 LEU 62 OK 68 100 70 98 1.5-7.2 147=44, 2.2/166=26, 2.4/8212=20, 2.4/3238=16...(38) HZ PHE 92 + QD2 LEU 362 OK 33 73 50 90 2.2-6.4 176/8208=36, 2.2/166=35, 3.8/147=27, ~2302=17...(15) HZ PHE 92 - QD2 LEU 62 far 11 73 15 - 3.2-8.6 HE22 GLN 59 - QD2 LEU 62 far 10 100 10 - 3.4-7.7 HE22 GLN 59 - QD2 LEU 362 far 0 100 0 - 5.6-8.6 H LEU 96 - QD2 LEU 62 far 0 85 0 - 6.1-10.8 H LEU 96 - QD2 LEU 362 far 0 85 0 - 6.4-11.0 H PHE 50 - QD2 LEU 62 far 0 81 0 - 8.9-11.8 H PHE 50 - QD2 LEU 362 far 0 81 0 - 9.1-13.2 HE22 GLN 107 - QD2 LEU 362 far 0 90 0 - 9.3-14.5 Violated in 1 structures by 0.01 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.96: QE PHE 92 + QD2 LEU 362 OK 86 93 93 100 1.6-4.8 166=54, ~8306=53, 2.2/147=46, 162/8208=41...(31) QE PHE 92 + QD2 LEU 62 OK 68 93 75 98 2.0-7.3 166=40, 2.2/147=36, 2302/2.1=25, 1657/1618=20...(29) QD PHE 50 - QD2 LEU 62 far 0 97 0 - 5.7-8.5 QD PHE 50 - QD2 LEU 362 far 0 97 0 - 5.9-9.3 Violated in 1 structures by 0.02 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 0 out of 6 assignments used, quality = 0.00: QE PHE 47 + QD2 LEU 62 far 7 100 8 - 5.1-8.7 QE PHE 47 + QD2 LEU 362 far 2 100 3 - 5.4-9.2 H GLU 67 + QD2 LEU 62 far 0 78 0 - 5.6-8.8 H GLU 67 + QD2 LEU 362 far 0 78 0 - 6.5-11.0 HZ2 TRP 72 + QD2 LEU 62 far 0 100 0 - 7.0-12.9 HZ2 TRP 72 + QD2 LEU 362 far 0 100 0 - 8.9-12.7 Violated in 20 structures by 0.62 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.64 A increased from 4.37 A): 2 out of 10 assignments used, quality = 0.82: H ALA 63 + QD2 LEU 62 OK 68 81 85 100 2.8-4.8 904=76, 1878/3.1=67, 3.6/147=57, 176/4.4=56...(20) H GLU 90 + QD2 LEU 62 OK 42 100 43 98 0.8-9.8 411/3.9=51, 403/2312=50, 3.6/3177=33, 404/2314=27...(19) H ALA 117 - QD2 LEU 362 far 12 97 13 - 3.6-9.2 H GLU 90 - QD2 LEU 362 far 10 100 10 - 4.4-6.9 H ALA 63 - QD2 LEU 362 far 8 81 10 - 3.7-6.9 H GLY 94 - QD2 LEU 62 far 5 68 8 - 4.2-9.1 H GLY 94 - QD2 LEU 362 far 2 68 3 - 4.6-7.9 H ALA 117 - QD2 LEU 62 far 0 97 0 - 5.3-9.8 H HIS 51 - QD2 LEU 62 far 0 73 0 - 8.6-12.1 H HIS 51 - QD2 LEU 362 far 0 73 0 - 9.7-14.2 Violated in 4 structures by 0.05 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 1 out of 7 assignments used, quality = 0.44: H GLN 91 + QD2 LEU 62 OK 44 99 45 99 2.3-9.2 1149/8215=66, 403/2311=26, 4.6/2317=20, 1153/2374=19...(23) H ALA 115 - QD2 LEU 362 far 14 81 18 - 4.0-7.7 H GLN 91 - QD2 LEU 362 far 7 99 8 - 4.7-7.4 H ALA 115 - QD2 LEU 62 far 4 81 5 - 4.2-8.4 H VAL 119 - QD2 LEU 362 far 0 76 0 - 6.2-10.5 H VAL 119 - QD2 LEU 62 far 0 76 0 - 7.1-11.6 H GLY 128 - QD2 LEU 362 far 0 93 0 - 9.4-25.2 Violated in 14 structures by 2.42 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 4.23 A increased from 3.76 A): 3 out of 6 assignments used, quality = 0.92: H LEU 62 + QD2 LEU 62 OK 81 85 95 100 1.8-4.4 4.4=90, 884/2.1=79, 3.6/8209=63, 3.0/147=56...(33) H LEU 93 + QD2 LEU 62 OK 36 100 43 85 2.9-7.5 4.6/147=21, 1173=20, 3.6/2289=19, 440/8215=17...(16) H LEU 62 + QD2 LEU 362 OK 36 85 43 99 3.4-5.3 888=25, 4.0/2284=24, 884/2278=22, 2304/2.1=21...(40) H LEU 93 - QD2 LEU 362 far 12 100 13 - 4.0-6.3 H GLN 64 - QD2 LEU 62 far 2 97 3 - 4.0-6.1 H GLN 64 - QD2 LEU 362 far 0 97 0 - 5.0-8.1 Violated in 0 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 3 out of 8 assignments used, quality = 0.71: H LEU 89 + QD2 LEU 62 OK 44 99 45 99 2.4-8.0 468/8215=42, 4.7/1124=36, 4.1/3148=33, 3.0/3177=32...(20) H ALA 116 + QD2 LEU 362 OK 32 97 33 100 2.1-6.8 2.9/8208=79, 977=73, 3.6/1678=54, 3.0/3886=45...(18) H LEU 89 + QD2 LEU 362 OK 23 99 25 95 2.4-7.0 4.1/2262=35, 1132/2361=29, 1133=24, 3.0/3177=24...(17) H GLN 59 - QD2 LEU 62 far 10 68 15 - 3.7-6.9 H ALA 116 - QD2 LEU 62 far 5 97 5 - 3.3-7.8 H GLN 59 - QD2 LEU 362 far 0 68 0 - 5.4-7.9 H LEU 68 - QD2 LEU 62 far 0 100 0 - 7.5-11.4 H LEU 68 - QD2 LEU 362 far 0 100 0 - 8.3-12.9 Violated in 11 structures by 0.42 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 5.50 A increased from 4.60 A): 1 out of 4 assignments used, quality = 0.71: H LEU 65 + QD2 LEU 62 OK 71 95 75 100 3.7-6.3 938=94, 2293/3.9=73, 202/904=57, 4.6/948=56...(18) H LEU 65 - QD2 LEU 362 poor 19 95 20 - 4.3-7.7 HE ARG 44 - QD2 LEU 62 far 0 98 0 - 7.6-16.9 HE ARG 44 - QD2 LEU 362 far 0 98 0 - 8.7-14.9 Violated in 10 structures by 0.28 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 5.32 A increased from 4.73 A): 3 out of 6 assignments used, quality = 0.90: H GLU 113 + QD2 LEU 362 OK 79 96 83 100 2.9-6.1 2.9/8213=95, 3.7/8266=79, 3.7/8264=72, 5.0/8268=63...(26) H GLU 113 + QD2 LEU 62 OK 36 96 38 99 1.8-7.0 1270/1678=34, 2307/2.1=31, 3.7/3751=30, 5.0/3747=28...(25) H VAL 88 + QD2 LEU 62 OK 27 85 33 99 4.4-9.6 1124=85, 4.0/3148=47, 3.0/3141=37, 4.0/8207=34...(12) H VAL 88 - QD2 LEU 362 far 15 85 18 - 4.7-7.5 H GLY 110 - QD2 LEU 362 far 0 78 0 - 7.0-10.0 H GLY 110 - QD2 LEU 62 far 0 78 0 - 7.1-11.2 Violated in 0 structures by 0.00 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 5.50 A increased from 4.60 A): 2 out of 2 assignments used, quality = 0.85: H PHE 92 + QD2 LEU 362 OK 71 98 73 100 3.8-5.8 1172=58, 4.0/8212=48, 4.5/147=43, 3.0/3228=42...(23) H PHE 92 + QD2 LEU 62 OK 49 98 50 100 1.2-8.0 428/3.9=75, 4.6/2312=58, 1166/8209=58, 1172=40...(25) Violated in 1 structures by 0.02 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 63 - HA ALA 363 far 0 100 0 - 4.1-9.5 H GLU 90 - HA ALA 63 far 0 93 0 - 6.8-14.3 H HIS 51 - HA ALA 363 far 0 99 0 - 7.2-19.9 H ALA 117 - HA ALA 363 far 0 65 0 - 8.1-16.7 H GLU 90 - HA ALA 363 far 0 93 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 0 out of 2 assignments used, quality = 0.00: H ARG 66 + HA ALA 63 far 15 98 15 - 4.1-6.3 H ARG 66 + HA ALA 363 far 2 98 3 - 4.2-10.5 Violated in 15 structures by 0.56 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.0-3.6 3.6=100 H LEU 62 - HA ALA 363 far 5 95 5 - 3.8-9.7 H GLN 64 - HA ALA 363 lone 1 78 33 2 2.5-11.1 4.6/205=1 H LEU 62 - HA ALA 63 far 0 95 0 - 5.3-5.8 H LEU 93 - HA ALA 63 far 0 65 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.81: HG2 GLN 64 + QB ALA 63 OK 81 85 98 98 2.6-3.6 2326=64, 2339/911=54, 3.5/917=39, 895/2.9=33...(9) HG2 GLN 64 - QB ALA 363 lone 3 85 35 9 2.2-10.9 5.3/934=4, 2326=2 HB3 ASP 120 - QB ALA 117 far 2 36 5 - 3.8-6.4 HB3 ASP 120 - QB ALA 363 far 0 68 0 - 6.5-17.4 HA ARG 44 - QB ALA 363 far 0 96 0 - 7.3-16.3 HB3 ASP 120 - QB ALA 417 far 0 36 0 - 7.6-12.8 HB3 ASP 120 - QB ALA 63 far 0 68 0 - 9.1-18.3 HG2 GLN 64 - QB ALA 417 far 0 48 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 24 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.2-2.5 2.5=100 HA ARG 44 - QB GLU 367 poor 19 64 30 - 1.3-12.6 HG2 GLN 71 - QB GLN 371 far 2 74 3 - 2.4-12.3 HG2 GLN 71 - QB GLU 67 far 1 53 3 - 3.4-8.7 QB PRO 40 - QB GLN 371 far 0 83 0 - 4.1-14.0 QB PRO 40 - QB GLN 71 far 0 83 0 - 4.2-7.3 HA ARG 44 - QB GLU 67 far 0 64 0 - 4.2-8.6 HA ARG 44 - QB GLN 71 far 0 87 0 - 4.7-9.4 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 4.9-8.9 HG2 GLN 64 - QB GLU 367 far 0 68 0 - 5.0-12.5 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 5.1-8.3 HG2 GLN 71 - QB GLU 367 far 0 53 0 - 5.7-13.6 HA ARG 44 - HB3 GLN 364 far 0 98 0 - 6.0-16.5 HA ARG 44 - QB GLN 371 far 0 87 0 - 6.0-13.3 HB3 ASP 120 - HB2 GLU 360 far 0 55 0 - 6.3-15.3 HG2 GLN 64 - HB3 GLN 364 far 0 100 0 - 6.7-12.6 QB PRO 40 - QB GLU 367 far 0 61 0 - 7.1-16.2 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 7.3-12.5 HG2 GLN 64 - HB2 GLU 360 far 0 56 0 - 8.1-12.2 HG2 GLN 71 - HB3 GLN 364 far 0 87 0 - 8.9-19.6 QB PRO 40 - QB GLU 67 far 0 61 0 - 8.9-13.0 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 9.2-16.1 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 9.9-19.2 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 14 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 67 - HB2 GLN 364 far 2 76 3 - 2.9-10.8 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 3.7-7.0 HB2 LEU 68 - HB2 GLN 64 far 0 87 0 - 5.7-11.4 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 5.9-10.4 QG GLU 90 - HB2 GLN 64 far 0 100 0 - 6.0-16.6 HB3 GLN 64 - HB2 GLN 364 far 0 100 0 - 6.3-11.7 QG GLU 90 - HB2 GLN 364 far 0 100 0 - 7.0-15.1 HB2 LEU 68 - HB2 GLN 364 far 0 87 0 - 7.4-16.3 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 7.5-11.3 HB2 GLU 60 - HB2 GLN 364 far 0 85 0 - 7.6-13.7 QG GLU 53 - HB2 GLN 364 far 0 99 0 - 8.3-17.0 QB GLU 85 - HB2 GLN 364 far 0 78 0 - 9.3-17.4 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 8 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-2.5 3.0=100 QB GLU 90 - HB2 GLN 64 far 0 99 0 - 5.4-14.8 HG3 GLN 64 - HB2 GLN 364 far 0 100 0 - 6.2-11.3 QB GLU 90 - HB2 GLN 364 far 0 99 0 - 8.0-13.1 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 8.5-12.3 HG2 GLN 59 - HB2 GLN 64 far 0 71 0 - 9.1-13.4 HG3 GLN 59 - HB2 GLN 364 far 0 63 0 - 9.4-14.8 HG2 GLU 113 - HB2 GLN 64 far 0 96 0 - 9.9-19.1 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 6 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 64 - HG3 GLN 364 far 0 100 0 - 7.0-11.0 HA ARG 44 - HG3 GLN 364 far 0 100 0 - 7.5-18.2 HA ARG 44 - HG3 GLN 64 far 0 100 0 - 8.2-14.8 HB3 ASP 120 - HG3 GLN 364 far 0 97 0 - 9.7-20.4 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 9.7-17.8 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 5 assignments used, quality = 0.89: QB ALA 63 + HG2 GLN 64 OK 89 92 98 100 2.6-3.6 2321=75, 911/907=69, 900/895=49, 5.0/159=42...(9) QB ALA 63 - HG2 GLN 364 lone 3 92 38 9 2.2-10.9 934/4.9=5, 2321=3 QG ARG 66 - HG2 GLN 364 far 2 65 3 - 3.7-10.7 QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.1-8.8 HB2 LEU 96 - HG2 GLN 64 far 0 83 0 - 9.8-21.0 Violated in 0 structures by 0.00 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 87 + HG2 GLN 64 far 0 89 0 - 9.8-13.2 Violated in 20 structures by 7.44 A. Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + HB2 GLN 64 far 0 89 0 - 8.9-12.5 QD2 LEU 87 + HB2 GLN 364 far 0 89 0 - 9.1-11.8 Violated in 20 structures by 5.09 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 1.7-3.9 2349/1.8=92, 2332/3.0=76, 2330/3.0=57, 185/912=56...(9) HA ALA 61 - HG2 GLN 364 far 0 87 0 - 5.0-11.0 HB THR 56 - HG2 GLN 64 far 0 99 0 - 7.5-10.3 Violated in 0 structures by 0.00 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.97 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.90: HA ALA 61 + HB2 GLN 64 OK 90 95 95 100 1.9-5.0 2332/1.8=98, 2349/2334=88, 2329/3.0=74, 185/4.6=50...(7) HA ALA 61 - HB2 GLN 364 far 0 95 0 - 6.6-9.6 HB THR 56 - HB2 GLN 64 far 0 95 0 - 8.7-11.3 Violated in 1 structures by 0.00 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 1 out of 29 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.5 3.0=100 HA GLN 64 - QB GLU 67 poor 14 68 20 - 2.3-6.5 HA TYR 52 - HB2 GLU 360 poor 10 40 25 - 2.3-16.1 HA ALA 63 - HB3 GLN 364 far 2 83 3 - 3.0-14.3 HA PHE 50 - HB3 GLN 364 far 0 83 0 - 3.7-16.2 HA GLN 64 - QB GLU 367 far 0 68 0 - 3.8-10.7 HA ARG 74 - QB GLN 371 far 0 84 0 - 4.0-12.5 HA ALA 63 - QB GLU 67 far 0 49 0 - 4.0-8.6 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 4.2-9.1 HA GLN 64 - HB3 GLN 364 far 0 100 0 - 4.8-12.3 HA PHE 50 - QB GLU 367 far 0 49 0 - 5.0-14.9 HA ALA 63 - QB GLU 367 far 0 49 0 - 5.1-13.0 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 5.2-8.3 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 5.8-6.6 HA ARG 74 - QB GLN 71 far 0 84 0 - 6.1-9.2 HA PHE 50 - QB GLU 67 far 0 49 0 - 7.1-10.4 HA PHE 50 - HB2 GLU 360 far 0 40 0 - 7.2-17.1 HA ALA 63 - HB2 GLU 360 far 0 40 0 - 7.7-14.1 HA PHE 50 - HB2 GLU 60 far 0 40 0 - 7.9-11.1 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 8.1-11.0 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 8.3-10.4 HA ARG 74 - QB GLU 367 far 0 62 0 - 8.3-13.9 HA TYR 52 - HB3 GLN 364 far 0 83 0 - 8.5-18.1 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.7-13.4 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 8.8-11.8 HA GLN 64 - QB GLN 371 far 0 91 0 - 8.9-17.0 HA ARG 74 - QB GLU 67 far 0 62 0 - 9.6-14.1 HA ALA 63 - QB GLN 71 far 0 70 0 - 9.6-15.6 HA TYR 52 - QB GLU 367 far 0 49 0 - 9.7-17.7 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 1 out of 12 assignments used, quality = 0.27: HA ALA 61 + HB3 GLN 64 OK 27 95 30 95 3.3-5.3 2349/3.0=58, 2329/3.0=45, 2330/1.8=45, 207/2348=29...(6) HB THR 56 - HB2 GLU 60 far 7 49 15 - 3.1-7.0 HA ALA 61 - HB2 GLU 60 far 0 49 0 - 5.2-5.9 HA ALA 61 - QB GLU 367 far 0 60 0 - 5.6-11.5 HA ALA 61 - HB2 GLU 360 far 0 49 0 - 6.0-10.3 HA ALA 61 - QB GLU 67 far 0 60 0 - 6.0-10.6 HB THR 56 - HB2 GLU 360 far 0 49 0 - 6.4-14.6 HA ALA 61 - HB3 GLN 364 far 0 95 0 - 6.8-10.9 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 7.0-9.7 HB THR 56 - HB3 GLN 64 far 0 95 0 - 8.9-11.8 HA ARG 123 - HB2 GLU 360 far 0 36 0 - 9.3-19.2 HB THR 56 - QB GLU 367 far 0 60 0 - 9.4-18.4 Violated in 15 structures by 0.66 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 8 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 90 - HG2 GLN 64 far 0 97 0 - 5.2-16.5 HG3 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.0-11.0 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 7.6-11.4 QB GLU 90 - HG2 GLN 364 far 0 97 0 - 8.2-14.8 HG2 GLU 113 - HG2 GLN 64 far 0 89 0 - 9.5-17.4 HG2 GLN 59 - HG2 GLN 364 far 0 83 0 - 9.6-13.6 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.74 A): 1 out of 5 assignments used, quality = 0.77: HB2 GLN 64 + HG3 GLN 64 OK 77 100 83 93 2.2-2.5 3.0=80, 909/2351=27, ~159=17, ~1337=17...(7) HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 5.8-9.7 HB2 GLN 64 - HG3 GLN 364 far 0 100 0 - 6.2-11.3 HG3 GLU 67 - HG3 GLN 364 far 0 60 0 - 6.5-15.0 HG2 PRO 58 - HG3 GLN 64 far 0 78 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 3.07 A increased from 2.73 A): 1 out of 12 assignments used, quality = 1.00: HB3 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLU 67 - HG3 GLN 364 far 0 76 0 - 4.3-12.2 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 4.4-8.3 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 4.4-8.8 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 5.5-10.3 QG GLU 90 - HG3 GLN 64 far 0 100 0 - 6.2-18.5 HB2 LEU 68 - HG3 GLN 364 far 0 87 0 - 6.2-18.3 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 6.6-12.9 QG GLU 90 - HG3 GLN 364 far 0 100 0 - 7.0-16.6 HB3 GLN 64 - HG3 GLN 364 far 0 100 0 - 7.1-11.4 HB2 GLU 60 - HG3 GLN 364 far 0 85 0 - 7.3-12.1 QG GLU 53 - HG3 GLN 364 far 0 99 0 - 8.9-17.1 Violated in 0 structures by 0.00 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-3.7 3.5=100 H PHE 50 - HG2 GLN 364 lone 1 85 40 2 3.3-17.0 ~394=1 H PHE 50 - HG2 GLN 64 far 0 85 0 - 6.3-11.4 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 7.5-12.6 HE22 GLN 64 - HG2 GLN 364 far 0 100 0 - 8.0-12.8 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 8.6-16.1 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-3.4 3.5=100 H PHE 47 - HG2 GLN 364 far 0 99 0 - 7.6-19.3 HE21 GLN 64 - HG2 GLN 364 far 0 100 0 - 8.1-12.1 H PHE 47 - HG2 GLN 64 far 0 99 0 - 9.8-13.9 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 2 assignments used, quality = 0.00: QE PHE 47 + HG2 GLN 364 far 4 89 5 - 4.0-13.1 QE PHE 47 + HG2 GLN 64 far 2 89 3 - 3.4-11.2 Violated in 18 structures by 1.43 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.4-2.8 907=100, 2351/1.8=67, 909/3.0=55, 3.0/159=52...(16) H LEU 62 - HG2 GLN 64 far 0 95 0 - 4.2-5.9 H GLN 64 - HG2 GLN 364 far 0 100 0 - 5.9-9.8 H LEU 62 - HG2 GLN 364 far 0 95 0 - 6.6-9.6 H LEU 93 - HG2 GLN 64 far 0 100 0 - 7.0-16.3 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 4 assignments used, quality = 0.97: H LEU 65 + HG2 GLN 64 OK 97 100 98 100 2.1-4.5 939=83, 932/3.0=81, 201/2339=77, 3.6/159=73...(16) H LEU 65 - HG2 GLN 364 far 0 100 0 - 5.6-10.0 HE ARG 44 - HG2 GLN 364 far 0 99 0 - 9.6-17.8 HE ARG 44 - HG2 GLN 64 far 0 99 0 - 9.7-19.8 Violated in 0 structures by 0.00 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 4.02 A increased from 3.57 A): 1 out of 16 assignments used, quality = 0.91: H TRP 72 + QB GLN 71 OK 91 91 100 100 2.4-4.0 3.9=100 QE PHE 47 - HB3 GLN 364 poor 18 78 23 - 3.0-12.2 QE PHE 47 - QB GLU 367 poor 17 46 38 - 1.8-10.3 HZ2 TRP 72 - QB GLN 371 far 13 74 18 - 2.1-13.7 HZ2 TRP 72 - QB GLU 367 far 8 53 15 - 2.4-13.5 QE PHE 47 - QB GLU 67 far 6 46 13 - 3.1-7.9 H TRP 72 - QB GLN 371 far 5 91 5 - 1.9-11.0 QE PHE 47 - HB3 GLN 64 far 2 78 3 - 1.5-9.6 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 5.1-8.3 H TRP 72 - QB GLU 367 far 0 68 0 - 5.3-13.8 QE PHE 47 - QB GLN 371 far 0 65 0 - 6.2-12.1 QE PHE 47 - QB GLN 71 far 0 65 0 - 6.8-12.0 H TRP 72 - QB GLU 67 far 0 68 0 - 6.8-10.2 HZ2 TRP 72 - QB GLU 67 far 0 53 0 - 7.2-10.0 H ILE 100 - HB2 GLU 60 far 0 47 0 - 8.1-22.2 HZ2 TRP 72 - HB3 GLN 364 far 0 87 0 - 8.7-16.9 Violated in 0 structures by 0.00 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 - HB2 GLN 364 poor 12 78 48 31 2.8-11.3 2632/1.8=8, 318/7.2=7, 319/7.2=6, 315/7.3=6...(6) QE PHE 47 - HB2 GLN 64 far 4 78 5 - 3.1-9.1 HZ2 TRP 72 - HB2 GLN 364 far 0 87 0 - 8.8-16.2 Violated in 8 structures by 0.52 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 8 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.6 909=100, 2347/1.8=68, 2339/3.0=59, 2351/2334=59...(19) H GLN 64 - HB2 GLN 364 far 0 100 0 - 4.0-11.4 H LEU 62 - HB2 GLN 64 far 0 95 0 - 4.4-7.6 H LEU 62 - HB2 GLN 364 far 0 95 0 - 6.5-10.0 H LEU 93 - HB2 GLN 64 far 0 100 0 - 8.8-15.1 H LEU 45 - HB2 GLN 364 far 0 78 0 - 9.1-18.7 H LEU 93 - HB2 GLN 364 far 0 100 0 - 9.7-12.8 H LEU 45 - HB2 GLN 64 far 0 78 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.37 A increased from 4.11 A): 1 out of 4 assignments used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.0-4.3 4.3=100 H LEU 65 - HB2 GLN 364 far 2 100 3 - 4.2-9.6 HE ARG 44 - HB2 GLN 64 far 0 100 0 - 8.2-17.3 HE ARG 44 - HB2 GLN 364 far 0 100 0 - 8.7-15.6 Violated in 0 structures by 0.00 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 11 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-2.9 3.0=100 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 5.7-6.9 H GLN 64 - HA GLN 364 far 0 100 0 - 6.0-9.9 H LEU 62 - HA GLN 64 far 0 95 0 - 6.5-7.4 H LEU 62 - HA TYR 52 far 0 62 0 - 6.6-9.8 H LEU 62 - HA TYR 352 far 0 62 0 - 7.4-13.9 H GLN 64 - HA TYR 352 far 0 70 0 - 7.7-16.8 H LEU 93 - HA TYR 52 far 0 71 0 - 7.9-16.1 H LEU 62 - HA GLN 364 far 0 95 0 - 8.0-10.3 H LEU 45 - HA GLN 364 far 0 78 0 - 8.4-19.3 H GLN 64 - HA TYR 52 far 0 70 0 - 9.4-10.9 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 6 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 2.8-3.6 3.6=100 H LEU 65 - HA GLN 364 far 0 100 0 - 4.4-9.2 HE ARG 44 - HA GLN 64 far 0 99 0 - 8.3-17.9 HE ARG 44 - HA GLN 364 far 0 99 0 - 8.4-16.3 H LEU 65 - HA TYR 352 far 0 70 0 - 10.0-15.7 H LEU 65 - HA TYR 52 far 0 70 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.82 A increased from 3.60 A): 1 out of 21 assignments used, quality = 0.99: H GLN 64 + HB3 GLN 64 OK 99 100 100 99 3.1-3.7 3.8=99 H LEU 45 - QB GLU 367 far 1 46 3 - 3.6-15.7 H GLN 64 - QB GLU 67 far 0 67 0 - 3.9-8.1 H LEU 62 - HB2 GLU 60 far 0 49 0 - 5.2-7.2 H GLN 64 - HB3 GLN 364 far 0 100 0 - 5.3-11.6 H GLN 64 - QB GLU 367 far 0 67 0 - 5.6-11.3 H LEU 45 - QB GLN 71 far 0 65 0 - 5.9-10.6 H LEU 62 - HB3 GLN 64 far 0 95 0 - 6.2-7.8 H GLN 64 - HB2 GLU 60 far 0 56 0 - 6.4-8.6 H LEU 62 - HB2 GLU 360 far 0 49 0 - 6.5-9.9 H LEU 45 - QB GLN 371 far 0 65 0 - 6.8-16.1 H LEU 45 - QB GLU 67 far 0 46 0 - 7.0-10.8 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 7.4-13.4 H LEU 62 - QB GLU 67 far 0 60 0 - 7.4-11.3 H LEU 62 - QB GLU 367 far 0 60 0 - 7.6-12.4 H LEU 93 - HB2 GLU 60 far 0 56 0 - 7.8-16.9 H LEU 62 - HB3 GLN 364 far 0 95 0 - 8.1-10.3 H LEU 45 - HB3 GLN 364 far 0 78 0 - 8.4-19.4 HE1 HIS 51 - HB2 GLU 360 far 0 33 0 - 8.5-20.2 H GLN 64 - HB2 GLU 360 far 0 56 0 - 8.6-11.6 H LEU 93 - HB3 GLN 64 far 0 100 0 - 9.5-16.7 Violated in 1 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 3.60 A): 1 out of 14 assignments used, quality = 0.25: H LEU 65 + HB3 GLN 64 OK 25 100 25 100 3.2-4.7 932=98, 3.6/1340=58, 931/1.8=54, 201/2347=46...(18) HE ARG 44 - QB GLN 71 far 9 91 10 - 1.6-11.4 HE ARG 44 - QB GLN 371 far 2 91 3 - 2.5-13.2 HE ARG 44 - QB GLU 367 far 2 68 3 - 2.7-13.0 H LEU 65 - QB GLU 67 far 2 67 3 - 3.7-6.7 H LEU 65 - QB GLU 367 far 0 67 0 - 4.0-9.5 HE ARG 44 - QB GLU 67 far 0 68 0 - 4.9-12.8 H LEU 65 - HB3 GLN 364 far 0 100 0 - 5.3-10.0 H LEU 65 - HB2 GLU 60 far 0 56 0 - 7.7-11.4 HE ARG 44 - HB3 GLN 364 far 0 100 0 - 9.2-16.4 H LEU 65 - HB2 GLU 360 far 0 56 0 - 9.3-13.0 H LEU 65 - QB GLN 71 far 0 90 0 - 9.4-14.1 HE ARG 44 - HB3 GLN 64 far 0 100 0 - 9.6-17.1 H LEU 65 - QB GLN 371 far 0 90 0 - 9.9-15.9 Violated in 17 structures by 0.56 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.73: HA ALA 61 + HG3 GLN 64 OK 73 95 80 96 1.8-3.5 2332/3.0=59, 2329/1.8=55, 2330/2334=41, 185/3.5=37...(6) HA ALA 61 - HG3 GLN 364 far 0 95 0 - 6.2-9.7 HB THR 56 - HG3 GLN 64 far 0 95 0 - 6.6-9.5 Violated in 0 structures by 0.00 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.85: H GLN 64 + HG3 GLN 64 OK 85 100 85 100 2.3-4.0 908=90, 907/1.8=77, 909/2334=63, 2347/3.0=51...(17) H LEU 62 - HG3 GLN 64 far 0 99 0 - 4.4-6.2 H GLN 64 - HG3 GLN 364 far 0 100 0 - 5.7-10.2 H LEU 93 - HG3 GLN 64 far 0 99 0 - 7.4-16.1 H LEU 62 - HG3 GLN 364 far 0 99 0 - 7.5-8.7 H LEU 93 - HG3 GLN 364 far 0 99 0 - 9.6-13.3 H LEU 45 - HG3 GLN 364 far 0 90 0 - 9.8-20.7 Violated in 4 structures by 0.04 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 5.07 A increased from 4.27 A): 1 out of 4 assignments used, quality = 0.95: H LEU 65 + HG3 GLN 64 OK 95 100 95 100 2.5-5.3 2348/3.0=91, 5.3=89, 2340/1.8=89, 201/2351=84...(14) H LEU 65 - HG3 GLN 364 far 0 100 0 - 6.4-9.7 HE ARG 44 - HG3 GLN 364 far 0 100 0 - 8.4-17.8 HE ARG 44 - HG3 GLN 64 far 0 100 0 - 8.8-19.4 Violated in 1 structures by 0.02 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.9-3.9 3.5=100 H PHE 50 - HG3 GLN 364 far 4 85 5 - 1.8-15.5 H PHE 50 - HG3 GLN 64 far 0 85 0 - 4.6-10.0 HZ PHE 92 - HG3 GLN 364 far 0 90 0 - 6.7-11.7 HE22 GLN 64 - HG3 GLN 364 far 0 100 0 - 7.0-13.0 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 8.6-16.5 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + HG3 GLN 364 far 8 63 13 - 3.0-13.3 QE PHE 47 + HG3 GLN 64 far 3 63 5 - 1.9-11.3 Violated in 15 structures by 1.05 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.88 A increased from 4.34 A): 4 out of 13 assignments used, quality = 0.98: HA ARG 66 + HB3 LEU 65 OK 81 99 83 99 3.6-5.4 3.0/943=65, 6.1=52, 3.6/954=46, 6.4/933=39...(15) HA LEU 62 + HB3 LEU 65 OK 74 97 78 99 2.0-5.6 203/933=61, 2369/3.1=50, 2368/3.1=43, 2356/1.8=39...(16) HA LEU 62 + HB3 LEU 365 OK 34 97 40 88 2.6-8.1 2368/3.1=28, 2369/3.1=27, 3.9/2367=19, 2380/3.0=18...(14) HA ARG 66 + HB3 LEU 365 OK 29 99 30 99 3.1-8.5 2431/3.1=78, ~2427=43, ~8295=37, ~8283=20...(21) HA LEU 84 - HB3 LEU 365 far 0 60 0 - 6.2-12.0 HA3 GLY 94 - HB3 LEU 365 far 0 100 0 - 7.4-13.2 HA LEU 84 - HB3 LEU 65 far 0 60 0 - 7.9-12.6 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 8.0-14.6 HA LEU 45 - HB3 LEU 65 far 0 60 0 - 8.0-14.0 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 8.4-13.5 HD3 PRO 112 - HB3 LEU 365 far 0 93 0 - 8.5-12.6 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 8.5-12.8 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 8.9-13.3 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.80 A increased from 4.27 A): 3 out of 16 assignments used, quality = 0.96: HA LEU 62 + HB2 LEU 65 OK 89 100 90 99 2.2-5.1 2293/4.0=59, 2369/3.1=45, 2368/3.1=41, 3.9/2366=29...(15) HA ARG 66 + HB2 LEU 65 OK 55 89 63 99 3.8-5.6 6.1=50, ~943=45, 6.4/930=38, 2430/3146=34...(16) HA LEU 62 + HB2 LEU 365 OK 32 100 38 85 1.7-8.8 2368/3.1=27, 2369/3.1=24, 8202/3146=18, 3.9/2366=18...(13) HA ARG 66 - HB2 LEU 365 far 16 89 18 - 4.0-9.6 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 6.5-15.3 HA3 GLY 94 - HB2 LEU 365 far 0 100 0 - 7.0-12.9 HA LEU 45 - HB2 LEU 65 far 0 83 0 - 7.2-15.0 HA LEU 84 - HB2 LEU 365 far 0 83 0 - 7.3-12.6 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 7.3-12.0 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 8.0-13.3 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 8.1-15.8 HD3 PRO 112 - HB2 LEU 365 far 0 76 0 - 8.3-13.2 HA LEU 84 - HB2 LEU 65 far 0 83 0 - 8.3-12.2 HA2 GLY 94 - HB2 LEU 365 far 0 68 0 - 8.6-14.1 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 9.0-13.7 HA LEU 45 - HB2 LEU 365 far 0 83 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-2.8 3.1=100 HB3 LEU 65 + QD1 LEU 365 OK 52 100 53 99 1.3-4.5 179=32, 3.0/2363=23, 1.8/173=22, 180/2.1=22...(39) HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 4.2-7.5 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 4.3-7.6 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 5.7-9.2 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 6.2-10.2 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 6.3-11.6 HB3 LEU 86 - QD1 LEU 365 far 0 95 0 - 7.1-11.6 Violated in 0 structures by 0.00 A. Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.0 3.1=100 HB2 LEU 65 + QD1 LEU 365 OK 37 100 38 98 1.4-4.7 173=26, 1.8/179=26, 3.0/2363=23, 174/2.1=19...(38) HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 5.0-8.5 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.4-9.0 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 5.5-11.1 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 6.0-10.6 HB3 GLU 81 - QD1 LEU 365 far 0 99 0 - 7.4-14.9 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 8.0-11.4 QB ARG 46 - QD1 LEU 365 far 0 81 0 - 8.7-12.3 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 9.0-14.9 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 3.90 A): 0 out of 10 assignments used, quality = 0.00: HB2 PHE 50 + QD2 LEU 65 far 10 100 10 - 3.6-5.4 HB2 PHE 47 + QD2 LEU 365 far 2 89 3 - 3.8-7.3 HB2 PHE 47 + QD2 LEU 65 far 0 89 0 - 4.0-7.1 HB2 PHE 50 + QD2 LEU 365 far 0 100 0 - 4.2-7.4 HD2 ARG 70 + QD2 LEU 365 far 0 63 0 - 5.8-11.6 QD ARG 46 + QD2 LEU 65 far 0 100 0 - 6.7-11.2 HD2 ARG 70 + QD2 LEU 65 far 0 63 0 - 6.9-11.1 QD ARG 46 + QD2 LEU 365 far 0 100 0 - 7.7-11.5 HD3 PRO 97 + QD2 LEU 65 far 0 83 0 - 9.4-14.0 HD3 PRO 97 + QD2 LEU 365 far 0 83 0 - 9.6-12.0 Violated in 17 structures by 0.26 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 3 out of 8 assignments used, quality = 0.57: HB3 PHE 92 + QD2 LEU 65 OK 28 76 38 98 3.1-8.7 2.4/2402=70, ~2394=28, ~3230=27, ~2395=25...(18) HD2 ARG 66 + QD2 LEU 365 OK 24 92 28 96 1.8-9.7 2.5/8295=74, ~2427=35, 3.2/8296=25, ~8283=24...(17) HB3 PHE 92 + QD2 LEU 365 OK 22 76 30 97 3.4-6.3 ~8289=53, 3233/2.1=29, 3.0/3229=25, ~2395=25...(18) HB2 PHE 92 - QD2 LEU 65 far 6 63 10 - 3.1-9.3 HB2 PHE 92 - QD2 LEU 365 far 5 63 8 - 3.6-7.3 HD2 ARG 66 - QD2 LEU 65 far 0 92 0 - 5.0-7.8 HB2 CYS 49 - QD2 LEU 365 far 0 99 0 - 5.5-11.3 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 5.6-9.9 Violated in 8 structures by 0.35 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 4.02 A increased from 3.78 A): 2 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + QD1 LEU 65 OK 86 99 88 100 1.3-4.6 2261=41, 2374/2.1=40, 8215/8289=39, 2262/8282=34...(35) QD2 LEU 62 + QD1 LEU 365 OK 72 99 75 97 1.7-5.2 2261=37, 2374/2.1=35, 2375/2.1=17, 3.9/2368=17...(32) HB3 ARG 44 - QD1 LEU 365 far 0 100 0 - 6.6-12.3 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 6.7-12.1 QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 7.4-11.5 QD1 LEU 73 - QD1 LEU 365 far 0 95 0 - 7.6-11.5 Violated in 2 structures by 0.03 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 2 out of 10 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 HG LEU 65 + QD1 LEU 365 OK 42 99 45 94 1.3-4.0 2363=27, 2.1/2373=16, 786/2.1=16, 3.0/179=15...(34) QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 4.1-7.9 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 4.3-7.8 QD2 LEU 68 - QD1 LEU 365 far 0 90 0 - 5.6-9.7 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 5.9-9.8 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 8.2-11.6 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 2 out of 9 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 65 + HG LEU 365 OK 73 100 75 98 1.3-4.0 2362=29, 2.1/786=23, 179/3.0=20, 2373/2.1=20...(33) QD2 LEU 89 - HG LEU 65 far 0 89 0 - 5.4-10.0 QD2 LEU 89 - HG LEU 365 far 0 89 0 - 5.7-10.1 QD1 LEU 87 - HG LEU 365 far 0 92 0 - 6.5-10.5 QD1 LEU 87 - HG LEU 65 far 0 92 0 - 6.8-10.3 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 7.2-14.2 QD1 LEU 84 - HG LEU 365 far 0 92 0 - 8.3-13.1 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 4.72 A increased from 3.97 A): 2 out of 9 assignments used, quality = 0.89: QG1 VAL 88 + HB3 LEU 365 OK 71 96 78 96 1.2-5.9 3146/1.8=63, 945/4.4=45, 2426/5.9=34, 2430/6.1=32...(12) QG1 VAL 88 + HB3 LEU 65 OK 60 96 85 74 2.2-5.3 2365/1.8=31, 2762/315=19, 945/4.2=16, 8207/2367=12...(10) QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 5.6-10.2 QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 6.0-11.0 QD1 LEU 93 - HB3 LEU 365 far 0 90 0 - 7.1-11.5 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.7-11.7 HB3 LEU 96 - HB3 LEU 365 far 0 100 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.75 A increased from 4.00 A): 2 out of 6 assignments used, quality = 0.85: QG1 VAL 88 + HB2 LEU 365 OK 71 87 88 94 1.4-6.0 3146=45, 945/4.4=44, 2364/1.8=43, 2426/5.9=27...(9) QG1 VAL 88 + HB2 LEU 65 OK 47 87 83 65 1.9-5.1 2364/1.8=36, 945/4.2=15, 8207/2366=12, ~3140=10...(6) QD1 LEU 93 - HB2 LEU 365 far 0 97 0 - 7.1-11.3 QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.50 A increased from 5.01 A): 2 out of 8 assignments used, quality = 0.93: QD2 LEU 62 + HB2 LEU 65 OK 85 100 85 100 3.4-7.2 938/930=65, 948/4.2=62, 2375/3.0=52, 2367/1.8=49...(15) QD2 LEU 62 + HB2 LEU 365 OK 52 100 55 95 3.2-8.6 2374/3.1=43, 2261/3.1=42, 2367/1.8=32, 2375/3.0=32...(11) HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 6.4-13.8 HB3 ARG 44 - HB2 LEU 365 far 0 96 0 - 7.9-13.3 QD1 LEU 73 - HB2 LEU 365 far 0 100 0 - 7.9-12.5 QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 8.1-12.8 Violated in 2 structures by 0.05 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.50 A increased from 5.04 A): 2 out of 8 assignments used, quality = 0.81: QD2 LEU 62 + HB3 LEU 65 OK 66 98 68 100 3.6-6.8 948/4.2=64, 938/933=63, 2375/3.0=53, 2366/1.8=50...(15) QD2 LEU 62 + HB3 LEU 365 OK 44 98 48 95 3.3-8.4 2261/3.1=41, 2374/3.1=40, 2375/3.0=32, 2366/1.8=31...(11) HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 5.7-12.6 QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 7.5-12.6 HB3 ARG 44 - HB3 LEU 365 far 0 87 0 - 8.3-12.7 QD1 LEU 73 - HB3 LEU 365 far 0 100 0 - 8.4-11.8 Violated in 7 structures by 0.20 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 3 out of 17 assignments used, quality = 0.97: HA LEU 62 + QD1 LEU 65 OK 92 99 95 98 0.9-3.9 2369/2.1=42, 2293/4.7=33, 8202/8282=31, 3.9/2361=24...(24) HA LEU 62 + QD1 LEU 365 OK 59 99 68 89 1.1-5.1 2369/2.1=22, 3.9/2361=20, 3.0/887=15, 2293/2400=13...(24) HA ARG 66 + QD1 LEU 365 OK 22 97 23 99 2.7-7.4 2431=89, 2.5/2427=54, ~8295=30, 3.4/8283=27...(21) HA3 GLY 94 - QD1 LEU 365 far 2 100 3 - 3.7-8.8 HA ARG 66 - QD1 LEU 65 far 2 97 3 - 2.3-5.6 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 5.4-10.5 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 5.7-9.1 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 6.0-9.9 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 6.1-9.4 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 6.1-9.1 HA LEU 84 - QD1 LEU 365 far 0 68 0 - 6.1-11.0 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 7.8-10.8 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 8.0-12.9 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.6-12.4 HA LEU 45 - QD1 LEU 365 far 0 68 0 - 9.1-13.1 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 9.2-13.7 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 9.5-12.6 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 14 assignments used, quality = 0.86: HA LEU 62 + QD2 LEU 65 OK 77 95 85 95 1.6-4.7 2368/2.1=41, 203/4.7=36, 3.9/2374=28, 2356/3.1=22...(18) HA LEU 62 + QD2 LEU 365 OK 41 95 50 87 1.7-5.7 2368/2.1=26, 3.9/2374=25, 4.9/1597=14, 2380/2.1=13...(19) HA ARG 66 - QD2 LEU 365 poor 20 99 20 - 2.9-8.5 HA3 GLY 94 - QD2 LEU 365 far 2 99 3 - 3.8-9.2 HA3 GLY 94 - QD2 LEU 65 far 0 99 0 - 4.3-11.6 HA ARG 66 - QD2 LEU 65 far 0 99 0 - 4.8-6.0 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 6.4-9.8 HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 7.8-11.7 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 7.9-10.5 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 8.4-11.6 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 8.5-12.3 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 9.1-13.9 HD2 PRO 97 - QD2 LEU 365 far 0 73 0 - 9.5-11.9 HD3 PRO 58 - QD2 LEU 365 far 0 81 0 - 9.9-11.6 Violated in 3 structures by 0.05 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 4.81 A increased from 3.85 A): 1 out of 6 assignments used, quality = 0.87: HB3 PHE 50 + QD2 LEU 65 OK 87 100 88 100 2.9-5.1 2011=96, 2.5/281=96, 4.4/272=59, 1.8/2014=58 HB3 PHE 50 - QD2 LEU 365 far 7 100 8 - 4.5-6.9 HB2 CYS 69 - QD2 LEU 365 far 5 96 5 - 4.4-8.2 HD3 ARG 44 - QD2 LEU 365 far 2 100 3 - 4.3-9.3 HB2 CYS 69 - QD2 LEU 65 far 2 96 3 - 4.9-8.5 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 6.2-9.5 Violated in 4 structures by 0.04 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 2 out of 10 assignments used, quality = 0.85: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.0-3.2 3.1=100 HB3 LEU 65 + QD2 LEU 365 OK 32 78 43 96 2.7-5.8 180=21, 1.8/174=20, 179/2.1=19, 3.0/786=19...(33) HB3 LEU 62 - QD2 LEU 365 far 9 95 10 - 1.3-7.2 HB3 LEU 62 - QD2 LEU 65 far 2 95 3 - 3.4-6.6 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 6.7-9.9 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 6.9-9.9 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 8.5-13.0 HB3 LEU 86 - QD2 LEU 365 far 0 97 0 - 9.1-12.8 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 10 assignments used, quality = 0.97: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 HG LEU 65 + QD2 LEU 365 OK 39 96 43 96 1.3-5.1 2363/2.1=24, 786=22, 2.1/2373=18, 3.0/180=16...(32) QD2 LEU 68 - QD2 LEU 65 far 0 81 0 - 4.4-8.6 QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 5.1-8.3 QD2 LEU 68 - QD2 LEU 365 far 0 81 0 - 5.4-8.8 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 5.5-8.9 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 8.5-10.8 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 2 out of 12 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 65 + QD2 LEU 365 OK 29 100 35 84 1.3-3.4 2363/2.1=15, 2.1/2372=12, 179/3.1=10, 3.1/180=9...(32) QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 5.3-8.9 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 5.5-8.9 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 6.7-9.5 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 6.8-9.9 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 7.1-10.7 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 7.7-12.1 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 8.2-11.6 QD2 LEU 45 - QD2 LEU 365 far 0 83 0 - 8.3-11.7 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 2 out of 8 assignments used, quality = 0.54: QD2 LEU 62 + QD2 LEU 65 OK 34 100 35 97 2.7-5.6 2361/2.1=35, 2375/2.1=30, 3.9/2369=27, 2315/4.7=24...(24) QD2 LEU 62 + QD2 LEU 365 OK 30 100 35 87 3.0-6.2 2361/2.1=29, 2375/2.1=19, 3.9/2369=15, 8209/1597=14...(21) HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 6.3-10.5 HB3 ARG 44 - QD2 LEU 365 far 0 99 0 - 6.7-11.0 QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 7.4-12.0 QD1 LEU 73 - QD2 LEU 365 far 0 99 0 - 8.1-12.1 Violated in 14 structures by 0.58 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.71: QD2 LEU 62 + HG LEU 65 OK 56 98 58 98 3.2-6.5 8281/2.1=44, 938/935=43, 2374/2.1=43, 948/5.0=38...(16) QD2 LEU 62 + HG LEU 365 OK 34 98 38 92 2.5-7.3 2374/2.1=38, 8281/2.1=37, 2367/3.0=19, 2366/3.0=18...(15) HB3 ARG 44 - HG LEU 65 far 0 87 0 - 6.6-13.8 QD1 LEU 73 - HG LEU 65 far 0 100 0 - 7.4-13.3 QD1 LEU 73 - HG LEU 365 far 0 100 0 - 8.7-13.7 HB3 ARG 44 - HG LEU 365 far 0 87 0 - 8.9-13.2 Violated in 11 structures by 0.37 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 2 out of 8 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 65 + HG LEU 365 OK 52 100 53 100 2.7-6.7 179/2.1=35, 3.1/2363=33, 180/2.1=32, 3.1/786=29...(37) HB3 LEU 89 - HG LEU 365 far 0 97 0 - 6.6-10.8 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 6.8-11.0 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 7.3-14.3 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 8.0-16.0 HB3 LEU 93 - HG LEU 365 far 0 71 0 - 8.3-12.4 HB3 LEU 86 - HG LEU 365 far 0 99 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 2377 from c13no.peaks (1.95, 0.98, 27.31 ppm; 4.72 A): 2 out of 9 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 65 + HG LEU 365 OK 57 100 58 100 1.7-7.4 3.1/2363=35, 173/2.1=31, 174/2.1=30, 3.1/786=30...(35) HB2 LEU 93 - HG LEU 65 far 0 81 0 - 6.3-13.1 QB ARG 70 - HG LEU 365 far 0 65 0 - 7.1-14.2 HB2 LEU 93 - HG LEU 365 far 0 81 0 - 7.7-11.2 QB ARG 70 - HG LEU 65 far 0 65 0 - 7.7-12.3 HB3 GLU 81 - HG LEU 365 far 0 96 0 - 8.9-18.7 QB ARG 46 - HG LEU 365 far 0 65 0 - 9.0-15.1 QB ARG 46 - HG LEU 65 far 0 65 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 68 + HA LEU 65 far 12 97 13 - 2.8-5.9 QD1 LEU 68 + HA LEU 365 far 2 97 3 - 3.0-9.7 Violated in 17 structures by 0.92 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 0 out of 3 assignments used, quality = 0.00: HA PHE 47 + QD2 LEU 365 far 5 100 5 - 4.2-8.6 HA PHE 47 + QD2 LEU 65 far 3 100 3 - 4.3-7.5 HA3 GLY 57 + QD2 LEU 65 far 0 99 0 - 8.9-11.7 Violated in 18 structures by 1.09 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 4 out of 10 assignments used, quality = 0.98: HA LEU 62 + HG LEU 65 OK 87 95 93 100 2.1-5.3 203/935=72, 2369/2.1=62, 2368/2.1=51, 3.9/2375=43...(17) HA LEU 62 + HG LEU 365 OK 63 95 70 95 1.8-7.8 2369/2.1=33, 2368/2.1=33, 3.9/2375=26, ~887=21...(17) HA ARG 66 + HG LEU 65 OK 42 99 43 99 3.8-6.6 6.4/935=47, 7.0=43, ~943=40, ~946=37...(14) HA ARG 66 + HG LEU 365 OK 22 99 23 100 3.0-9.9 2431/2.1=96, ~2427=62, ~8295=56, ~8283=30...(19) HA3 GLY 94 - HG LEU 365 far 0 99 0 - 5.4-11.9 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 6.4-14.5 HA GLU 113 - HG LEU 365 far 0 100 0 - 7.7-11.3 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 8.3-13.6 HA GLU 113 - HG LEU 65 far 0 100 0 - 8.4-12.8 HD3 PRO 112 - HG LEU 365 far 0 96 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 5.12 A increased from 4.82 A): 3 out of 10 assignments used, quality = 0.99: H GLU 67 + HB3 LEU 65 OK 88 93 95 99 3.7-5.3 954=74, 210/4.2=67, 2383/1.8=32, 2387/3.0=30...(13) QE PHE 47 + HB3 LEU 65 OK 80 100 80 100 2.0-6.0 317/3.0=89, 315=61, ~2404=58, ~292=55...(17) QE PHE 47 + HB3 LEU 365 OK 57 100 60 95 1.7-8.1 315=36, 2405/3.1=32, 318/3.1=31, 2391/3.0=18...(16) H GLU 67 - HB3 LEU 365 poor 15 93 23 73 1.8-9.1 957/3.1=27, 210/943=15, 954=14, 7.6/179=12...(11) HZ2 TRP 72 - HB3 LEU 365 far 2 98 3 - 5.1-12.0 HH2 TRP 72 - HB3 LEU 365 far 2 73 3 - 5.1-12.4 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 5.6-9.8 HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 5.8-11.4 H TRP 72 - HB3 LEU 365 far 0 63 0 - 8.9-15.9 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.5-13.6 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 4 assignments used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 2.1-3.8 4.0=96, 930/1.8=82, 935/3.0=62, 2408/3.1=37...(22) H LEU 65 - HB3 LEU 365 far 12 95 13 - 1.9-8.1 HE ARG 44 - HB3 LEU 65 far 2 98 3 - 3.5-14.3 HE ARG 44 - HB3 LEU 365 far 0 98 0 - 6.3-13.3 Violated in 0 structures by 0.00 A. Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.34 A increased from 5.02 A): 3 out of 8 assignments used, quality = 0.97: H GLU 67 + HB2 LEU 65 OK 84 99 85 100 4.1-5.8 210/4.2=76, 954/1.8=71, 7.6=35, 957/3.1=33...(13) QE PHE 47 + HB2 LEU 65 OK 65 96 68 100 1.6-7.0 317/3.0=88, ~2404=62, 315/1.8=60, ~292=59...(15) QE PHE 47 + HB2 LEU 365 OK 47 96 53 93 2.8-7.9 315/1.8=35, 318/3.1=32, 2405/3.1=30, 317/2377=19...(15) H GLU 67 - HB2 LEU 365 poor 20 99 20 - 3.2-9.5 HH2 TRP 72 - HB2 LEU 365 far 0 89 0 - 6.0-12.6 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 6.0-11.2 HZ2 TRP 72 - HB2 LEU 365 far 0 90 0 - 6.3-12.3 HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 6.6-12.8 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 4 assignments used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.1-3.7 4.0=95, 933/1.8=75, 935/3.0=62, 2408/3.1=36...(20) H LEU 65 - HB2 LEU 365 far 9 95 10 - 2.7-8.3 HE ARG 44 - HB2 LEU 65 far 0 98 0 - 5.0-15.1 HE ARG 44 - HB2 LEU 365 far 0 98 0 - 5.5-14.3 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 2 assignments used, quality = 0.00: QD PHE 92 + HA LEU 365 far 0 81 0 - 6.5-8.8 QD PHE 92 + HA LEU 65 far 0 81 0 - 7.5-11.5 Violated in 20 structures by 2.18 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 5.06 A increased from 4.50 A): 2 out of 2 assignments used, quality = 0.90: QD PHE 47 + HA LEU 65 OK 85 98 90 96 2.1-5.1 2404/4.0=76, 102=54, ~315=35, 2.2/2387=32...(7) QD PHE 47 + HA LEU 365 OK 30 98 45 69 1.8-8.7 2404/8298=23, ~315=21, 2.2/2387=20, 102=18...(7) Violated in 0 structures by 0.00 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 3 out of 7 assignments used, quality = 0.96: H GLU 67 + HA LEU 65 OK 74 83 98 92 2.9-4.6 210/3.6=57, 954/3.0=37, 6.9=30, 2383/3.0=19...(9) QE PHE 47 + HA LEU 65 OK 71 100 73 97 1.2-5.4 317/3.7=69, 315/3.0=47, 2.2/2386=47, 2397/4.0=29...(12) QE PHE 47 + HA LEU 365 OK 43 100 50 87 1.0-8.4 315/2.9=28, 2405/3.9=24, 318/3.9=22, 2342/6.1=21...(15) H GLU 67 - HA LEU 365 poor 17 83 20 - 2.4-9.0 HZ2 TRP 72 - HA LEU 365 far 0 100 0 - 6.4-12.3 HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 6.4-9.5 H TRP 72 - HA LEU 65 far 0 78 0 - 9.6-13.4 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 6 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.5-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 2.8-3.6 3.6=100 H LEU 65 - HA LEU 365 poor 17 76 23 - 1.6-8.8 H ARG 66 - HA LEU 365 far 13 73 18 - 2.0-9.0 HE ARG 44 - HA LEU 65 far 0 85 0 - 4.0-13.6 HE ARG 44 - HA LEU 365 far 0 85 0 - 7.6-12.7 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 1 out of 8 assignments used, quality = 0.92: H GLN 64 + HB2 LEU 65 OK 92 99 93 100 3.3-5.3 201/930=91, 2390/1.8=55, 909/6.6=46, 2347/6.6=44...(16) H LEU 62 - HB2 LEU 65 far 16 90 18 - 4.1-7.1 H GLN 64 - HB2 LEU 365 far 12 99 13 - 4.0-10.7 H LEU 62 - HB2 LEU 365 far 2 90 3 - 4.1-10.4 H LEU 93 - HB2 LEU 65 far 0 100 0 - 6.2-11.5 H LEU 93 - HB2 LEU 365 far 0 100 0 - 6.7-10.6 H LEU 45 - HB2 LEU 65 far 0 71 0 - 7.9-14.2 H LEU 45 - HB2 LEU 365 far 0 71 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.50 A increased from 5.31 A): 1 out of 7 assignments used, quality = 0.47: H GLN 64 + HB3 LEU 65 OK 47 99 48 100 4.0-6.2 201/933=91, 2389/1.8=85, 909/6.6=49, 7.1=47...(18) H GLN 64 - HB3 LEU 365 poor 19 99 30 65 3.7-10.2 7.7/179=14, 7.7/180=13, 7.4/2367=13, 2392/3.0=12...(9) H LEU 62 - HB3 LEU 65 far 11 90 13 - 4.0-7.6 H LEU 62 - HB3 LEU 365 far 11 90 13 - 5.1-9.6 H LEU 93 - HB3 LEU 65 far 0 100 0 - 6.0-11.2 H LEU 93 - HB3 LEU 365 far 0 100 0 - 6.8-10.5 H LEU 45 - HB3 LEU 65 far 0 71 0 - 8.2-13.5 Violated in 12 structures by 0.16 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.50 A increased from 5.23 A): 3 out of 6 assignments used, quality = 0.96: QE PHE 47 + HG LEU 65 OK 85 100 85 100 2.5-6.2 ~2404=80, 317=78, ~292=76, 315/3.0=58...(15) QE PHE 47 + HG LEU 365 OK 59 100 63 95 3.0-8.1 2405/2.1=39, 318/2.1=39, 315/3.0=34, ~291=20...(15) H GLU 67 + HG LEU 65 OK 35 83 43 98 3.6-6.8 210/5.0=57, 954/3.0=52, 7.7/935=35, 957/2.1=34...(12) H GLU 67 - HG LEU 365 poor 16 83 25 79 2.7-10.0 957/2.1=31, 7.6/2363=15, 7.6/786=14, 954/2376=13...(12) HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 6.3-11.2 HZ2 TRP 72 - HG LEU 365 far 0 100 0 - 7.4-12.9 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.50 A increased from 5.41 A): 4 out of 7 assignments used, quality = 0.95: H GLN 64 + HG LEU 65 OK 74 99 75 100 2.9-6.7 201/935=93, 2389/3.0=73, 2390/3.0=50, 8.2=31...(17) H LEU 62 + HG LEU 65 OK 60 90 68 99 4.0-7.2 3.6/8144=48, 887/2.1=45, 4.4/2375=43, ~2369=42...(14) H GLN 64 + HG LEU 365 OK 34 99 40 85 3.2-10.2 181/2393=25, 2390/3.0=20, 2389/2377=20, 7.7/2363=15...(13) H LEU 62 + HG LEU 365 OK 23 90 28 91 4.1-9.1 887/2.1=32, 4.4/2375=26, ~2368=23, ~2369=23...(13) H LEU 93 - HG LEU 65 far 5 100 5 - 4.4-11.0 H LEU 93 - HG LEU 365 far 0 100 0 - 5.6-9.4 H LEU 45 - HG LEU 65 far 0 71 0 - 8.4-14.2 Violated in 3 structures by 0.08 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.70 A increased from 4.18 A): 2 out of 4 assignments used, quality = 0.93: H LEU 65 + HG LEU 65 OK 89 89 100 100 1.5-4.6 4.8=91, 2384/3.0=78, 2382/3.0=78, 2408/2.1=59...(19) H LEU 65 + HG LEU 365 OK 42 89 50 95 3.2-8.4 2400/2.1=30, 2408/2.1=28, 4.7/2363=25, 4.7/786=22...(17) HE ARG 44 - HG LEU 65 far 0 95 0 - 5.2-15.4 HE ARG 44 - HG LEU 365 far 0 95 0 - 6.9-13.9 Violated in 0 structures by 0.00 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 2 out of 12 assignments used, quality = 0.53: HA PHE 92 + QD1 LEU 65 OK 39 100 43 92 1.8-7.1 3230=59, 3.7/2395=20, 5.4/3219=19, 3.0/2401=14...(24) HA PHE 92 + QD1 LEU 365 OK 22 100 25 89 1.5-5.3 3230=36, 3.0/2401=23, 3.7/2395=20, 3.0/3233=20...(20) HA GLN 91 - QD1 LEU 65 far 4 85 5 - 3.3-8.9 HA GLN 91 - QD1 LEU 365 far 0 85 0 - 3.7-7.1 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 4.6-7.9 HA PRO 112 - QD1 LEU 65 far 0 98 0 - 5.0-8.7 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 8.1-11.9 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 8.1-11.6 HA ARG 46 - QD1 LEU 365 far 0 99 0 - 9.5-13.6 HA GLN 71 - QD1 LEU 365 far 0 97 0 - 9.5-14.9 QA GLY 127 - QD1 LEU 365 far 0 81 0 - 9.8-24.4 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 9.9-12.2 Violated in 9 structures by 0.22 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 2 out of 6 assignments used, quality = 0.42: QD PHE 92 + QD1 LEU 65 OK 24 92 28 95 2.9-6.3 2402/2.1=54, 3.7/2394=30, 2.4/3233=17, 6.7/3219=14...(26) QD PHE 92 + QD1 LEU 365 OK 24 92 30 86 2.2-5.3 2.4/3233=25, 3.7/8288=19, 4.5/2401=18, 1149/1154=13...(25) H LEU 96 - QD1 LEU 65 far 0 100 0 - 5.9-10.7 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 6.8-10.8 H LEU 96 - QD1 LEU 365 far 0 100 0 - 7.1-11.3 HE22 GLN 59 - QD1 LEU 365 far 0 85 0 - 8.0-10.7 Violated in 8 structures by 0.15 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 0 out of 5 assignments used, quality = 0.00: QE PHE 92 + QD1 LEU 365 far 4 76 5 - 3.6-6.8 QD PHE 50 + QD1 LEU 65 far 2 100 3 - 3.6-6.6 QE PHE 92 + QD1 LEU 65 far 0 76 0 - 4.4-7.6 QD PHE 50 + QD1 LEU 365 far 0 100 0 - 4.7-7.1 HD2 HIS 51 + QD1 LEU 65 far 0 97 0 - 9.7-12.2 Violated in 19 structures by 0.57 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.79 A increased from 4.04 A): 2 out of 8 assignments used, quality = 0.96: QE PHE 47 + QD1 LEU 65 OK 87 100 88 100 2.9-5.2 317/2.1=94, 2.2/292=87, ~2404=66, 2762/8282=60...(21) QE PHE 47 + QD1 LEU 365 OK 65 100 68 97 1.5-5.9 318=42, 2405/2.1=35, 315/3.1=29, 317/2363=25...(20) H GLU 67 - QD1 LEU 365 poor 17 83 20 - 3.0-8.0 H GLU 67 - QD1 LEU 65 far 8 83 10 - 3.6-6.5 HZ2 TRP 72 - QD1 LEU 365 far 5 100 5 - 4.5-9.5 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 6.3-9.9 H TRP 72 - QD1 LEU 365 far 0 78 0 - 8.7-13.5 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 47 + QD1 LEU 365 far 2 98 3 - 3.0-7.0 QD PHE 47 + QD1 LEU 65 far 0 98 0 - 4.3-6.4 HE21 GLN 105 + QD1 LEU 365 far 0 100 0 - 8.6-15.1 Violated in 19 structures by 0.98 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 5.11 A increased from 4.30 A): 6 out of 8 assignments used, quality = 0.99: H LEU 62 + QD1 LEU 65 OK 79 90 88 100 2.5-5.7 887=48, 3.0/2368=46, 3.6/1598=41, ~2369=37...(25) H GLN 64 + QD1 LEU 65 OK 74 99 75 100 3.4-6.1 181/4.7=71, 2389/3.1=62, 2390/3.1=42, 909/7.0=37...(23) H LEU 62 + QD1 LEU 365 OK 52 90 60 96 2.2-7.0 887=35, 4.4/2361=30, 3.0/2368=30, 3.6/1598=29...(22) H GLN 64 + QD1 LEU 365 OK 45 99 50 90 3.6-7.6 181/2400=27, 179/906=19, 2389/173=19, 2390/3.1=17...(17) H LEU 93 + QD1 LEU 65 OK 44 100 45 98 3.7-7.5 3.6/2394=55, 4.6/2395=35, 6.9/3219=34, 421/2401=25...(18) H LEU 93 + QD1 LEU 365 OK 29 100 30 96 4.2-6.6 421/2401=41, 3.6/8288=35, 4.6/2395=34, 4.7/3233=31...(16) H LEU 45 - QD1 LEU 65 far 0 71 0 - 8.6-12.5 H LEU 45 - QD1 LEU 365 far 0 71 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 4.18 A increased from 3.93 A): 2 out of 4 assignments used, quality = 0.91: H LEU 65 + QD1 LEU 65 OK 84 89 95 100 2.1-4.4 935/2.1=76, 4.7=71, 2384/3.1=64, 2382/3.1=63...(21) H LEU 65 + QD1 LEU 365 OK 45 89 53 98 2.5-5.9 936=28, 6.0/2427=27, 6.4/2431=26, 2408/2.1=24...(22) HE ARG 44 - QD1 LEU 365 far 0 95 0 - 4.4-12.5 HE ARG 44 - QD1 LEU 65 far 0 95 0 - 5.4-12.8 Violated in 0 structures by 0.00 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.40 A increased from 4.14 A): 2 out of 2 assignments used, quality = 0.95: H PHE 92 + QD1 LEU 365 OK 89 99 90 99 1.7-4.6 1170=52, 1171/2.1=33, 3.0/8288=33, 4.0/3233=27...(25) H PHE 92 + QD1 LEU 65 OK 54 99 55 100 1.4-6.2 3.6/3219=53, 3.0/2394=52, 1170=32, 4.5/2395=27...(28) Violated in 1 structures by 0.00 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.21: QD PHE 92 + QD2 LEU 65 OK 21 92 25 92 3.2-7.1 2395/2.1=42, 2.4/2360=25, ~3233=14, 3.7/3229=14...(20) QD PHE 92 - QD2 LEU 365 far 11 92 13 - 3.6-5.3 H LEU 96 - QD2 LEU 65 far 0 100 0 - 5.8-11.2 H LEU 96 - QD2 LEU 365 far 0 100 0 - 6.9-10.5 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 7.4-10.6 HE22 GLN 59 - QD2 LEU 365 far 0 85 0 - 8.5-11.2 Violated in 15 structures by 1.31 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 4.80 A increased from 3.84 A): 2 out of 6 assignments used, quality = 0.98: QD PHE 50 + QD2 LEU 65 OK 97 100 98 100 2.3-4.8 281=100, 2.2/272=88, 2.5/2370=71, 278/1711=53...(10) QD PHE 50 + QD2 LEU 365 OK 27 100 45 60 3.6-5.9 277/1597=24, 278/8169=14, 1722/1711=13, 2.5/2014=11...(8) QE PHE 92 - QD2 LEU 365 far 2 76 3 - 3.8-6.6 QE PHE 92 - QD2 LEU 65 far 0 76 0 - 5.1-7.9 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 7.9-10.2 HD2 HIS 51 - QD2 LEU 365 far 0 97 0 - 9.4-11.6 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 = 0.28: QD PHE 47 + QD2 LEU 65 OK 28 98 30 94 2.4-5.5 303=52, ~317=38, 2.2/2405=27, 2386/4.0=21...(12) QD PHE 47 - QD2 LEU 365 far 5 98 5 - 2.4-5.6 HE21 GLN 105 - QD2 LEU 365 far 0 100 0 - 10.0-15.6 Violated in 15 structures by 0.62 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 4.22 A increased from 3.75 A): 2 out of 8 assignments used, quality = 0.96: QE PHE 47 + QD2 LEU 65 OK 87 100 88 100 1.4-4.5 2.2/2404=83, 317/2.1=82, ~292=49, 319=43...(18) QE PHE 47 + QD2 LEU 365 OK 71 100 78 92 2.0-5.4 319=35, 318/2.1=26, 315/3.1=24, 317/786=17...(19) H GLU 67 - QD2 LEU 365 poor 18 83 25 85 1.7-8.2 4.5/8295=47, 3.8/8296=22, 957/2.1=18, 4.6/947=12...(15) H GLU 67 - QD2 LEU 65 far 4 83 5 - 4.1-6.0 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 5.9-9.9 HZ2 TRP 72 - QD2 LEU 365 far 0 100 0 - 6.1-10.0 H TRP 72 - QD2 LEU 365 far 0 78 0 - 9.4-13.5 H TRP 72 - QD2 LEU 65 far 0 78 0 - 9.4-13.8 Violated in 1 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.50 A increased from 5.39 A): 4 out of 7 assignments used, quality = 0.93: H ALA 63 + QD2 LEU 65 OK 59 95 63 99 1.6-6.6 202/4.7=65, 3.6/2369=55, 906/2.1=48, 904/2374=36...(10) H GLU 90 + QD2 LEU 65 OK 50 99 50 100 3.5-9.1 1148/2.1=96, 1147/2.1=55, 403/1153=41, 411/2369=40...(12) H ALA 63 + QD2 LEU 365 OK 43 95 50 90 1.7-8.4 904/2374=32, 3.6/2369=29, 906/2.1=27, 202/937=23...(15) H GLU 90 + QD2 LEU 365 OK 38 99 40 95 3.7-7.4 1147/2.1=43, 403/1153=31, 6.2/3217=23, 406/2409=23...(13) H HIS 51 - QD2 LEU 65 far 0 90 0 - 6.6-7.9 H HIS 51 - QD2 LEU 365 far 0 90 0 - 7.3-10.4 H ALA 117 - QD2 LEU 365 far 0 85 0 - 8.4-12.5 Violated in 5 structures by 0.04 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 5 out of 8 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 92 100 93 100 1.6-5.2 181/4.7=72, 2389/3.1=62, 2390/3.1=42, 80/281=41...(22) H LEU 62 + QD2 LEU 65 OK 88 98 90 99 2.3-5.4 3.0/2369=55, 887/2.1=44, 3.6/1597=37, 4.4/2374=37...(18) H LEU 62 + QD2 LEU 365 OK 46 98 50 93 2.7-6.5 4.4/2374=33, 887/2.1=31, 3.0/2369=30, 3.6/1597=29...(17) H GLN 64 + QD2 LEU 365 OK 45 100 50 91 1.6-7.9 181/2408=26, 80/281=22, 2389/174=19, 2390/3.1=17...(18) H LEU 93 + QD2 LEU 65 OK 28 100 30 95 4.1-9.0 4.6/2402=63, 4.7/2360=23, 3.6/3229=22, 421/1171=20...(13) H LEU 93 - QD2 LEU 365 far 0 100 0 - 5.4-7.5 H LEU 45 - QD2 LEU 365 far 0 87 0 - 7.8-11.4 H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 2 out of 4 assignments used, quality = 0.93: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 1.1-3.7 935/2.1=74, 4.7=65, 930/3.1=61, 2382/3.1=60...(16) H LEU 65 + QD2 LEU 365 OK 42 89 50 95 1.2-6.4 937=28, 2400/2.1=24, 6.9/8295=20, 935/786=19...(20) HE ARG 44 - QD2 LEU 365 far 0 95 0 - 5.4-11.4 HE ARG 44 - QD2 LEU 65 far 0 95 0 - 5.7-11.5 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.50 A increased from 5.19 A): 2 out of 2 assignments used, quality = 0.98: H PHE 92 + QD2 LEU 365 OK 97 99 98 100 3.7-5.5 1171=63, 2401/2.1=59, 3.0/3229=43, 5.4/3214=34...(22) H PHE 92 + QD2 LEU 65 OK 52 99 53 100 1.8-7.4 4.5/2402=71, ~2394=47, ~3230=45, 5.4/8296=43...(24) Violated in 0 structures by 0.00 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 1.9-2.1 2.1=100 QB ARG 66 - QG ARG 366 poor 20 100 23 87 1.9-6.2 187=17, 2.5/2417=12, 185/3.3=11, 2425/3144=11...(29) HB2 LYS 80 - QG ARG 366 far 0 92 0 - 4.5-17.9 HG2 GLN 91 - QG ARG 366 far 0 83 0 - 5.0-11.1 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 6.0-12.4 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 6.8-16.2 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 5.25 A increased from 4.20 A): 2 out of 4 assignments used, quality = 0.95: QG2 VAL 88 + QG ARG 366 OK 80 100 80 100 1.4-6.6 3145/2.1=100, ~2426=75, 944/4.3=73, 3144=68...(11) QG2 VAL 88 + QG ARG 66 OK 75 100 85 89 1.9-6.2 2.1/2412=40, 3144=30, ~3139=28, 3150/2.5=28...(10) ?HB3 LEU 73 - QG ARG 366 far 2 99 3 - 4.7-12.0 Violated in 0 structures by 0.00 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 5.18 A increased from 4.60 A): 2 out of 10 assignments used, quality = 0.94: QG1 VAL 88 + QG ARG 366 OK 75 100 75 100 1.3-6.3 2426/2.1=98, ~3145=82, 2430/3.3=81, ~2425=74...(17) QG1 VAL 88 + QG ARG 66 OK 75 100 83 91 2.0-5.8 2.1/2411=37, ~3139=28, ~3150=19, 2430/183=19...(14) QD2 LEU 86 - QG ARG 366 far 16 92 18 - 4.3-9.7 QD2 LEU 86 - QG ARG 66 far 7 92 8 - 5.0-10.6 ?HB3 LEU 73 - QG ARG 366 far 2 100 3 - 4.7-12.0 QG2 VAL 77 - QG ARG 366 far 0 85 0 - 8.1-14.1 QG1 VAL 77 - QG ARG 366 far 0 100 0 - 8.3-13.2 QG1 VAL 77 - QG ARG 66 far 0 100 0 - 8.5-13.4 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.50 A increased from 5.28 A): 3 out of 11 assignments used, quality = 0.96: QD1 LEU 65 + QG ARG 66 OK 88 100 90 98 3.1-6.0 6.7=55, 4.9/942=51, 8282/8198=32, 957/4.5=29...(17) QD1 LEU 65 + QG ARG 366 OK 52 100 53 100 1.7-7.1 2427/2.1=96, 2.1/8295=91, 2431/3.3=88, 8283=55...(26) QD1 LEU 87 + QG ARG 366 OK 29 96 40 76 3.7-8.4 ~8226=50, 6.6/3144=34, 6.6/2412=20, ~3131=5 QD1 LEU 87 - QG ARG 66 poor 19 96 45 43 3.7-8.5 6.6/2412=20, 6.6/2411=19, ~8226=9, ~3131=3 QD1 LEU 84 - QG ARG 366 far 17 96 18 - 3.2-10.5 QD1 LEU 84 - QG ARG 66 far 14 96 15 - 4.2-9.0 QD2 LEU 89 - QG ARG 366 far 9 93 10 - 3.9-11.3 ?HB3 LEU 73 - QG ARG 366 far 2 96 3 - 4.7-12.0 QD2 LEU 89 - QG ARG 66 far 2 93 3 - 5.0-9.3 QD2 LEU 45 - QG ARG 366 far 0 78 0 - 8.9-16.2 Violated in 0 structures by 0.00 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 2 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HD3 ARG 66 + QG ARG 366 OK 38 100 40 94 1.5-6.9 1.8/2416=22, 2420=22, 2428/2.1=16, 1292/3.3=15...(24) HB3 PHE 47 - QG ARG 366 far 2 99 3 - 3.9-13.5 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 5.7-11.4 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 6.1-10.4 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 2 out of 9 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HD2 ARG 66 + QG ARG 366 OK 37 100 40 93 1.6-6.3 2424=20, 1.8/2415=20, 3.2/187=13, 1290/3.3=13...(25) HA CYS 69 - QG ARG 366 far 9 73 13 - 3.2-11.9 HA CYS 69 - QG ARG 66 far 0 73 0 - 4.8-8.4 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 6.1-11.1 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 6.5-12.1 HE2 LYS 80 - QG ARG 366 far 0 97 0 - 7.5-20.2 HB2 CYS 49 - QG ARG 366 far 0 97 0 - 7.6-17.5 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 9.5-18.7 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 10 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-3.3 3.4=100 HA ARG 66 + QG ARG 366 OK 46 100 48 97 1.2-6.8 6.3/8295=25, 183=25, 185/2.1=23, 2431/8283=22...(27) HA LEU 62 - QG ARG 66 far 6 78 8 - 4.1-7.2 HA LEU 62 - QG ARG 366 far 2 78 3 - 4.2-7.6 HA LYS 80 - QG ARG 366 far 0 95 0 - 6.0-16.9 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 6.1-12.4 HD3 PRO 112 - QG ARG 366 far 0 100 0 - 6.7-12.5 HA LYS 80 - QG ARG 66 far 0 95 0 - 7.1-15.8 HA GLU 113 - QG ARG 366 far 0 100 0 - 7.6-12.8 HA GLU 113 - QG ARG 66 far 0 100 0 - 8.3-12.3 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.50 A increased from 5.04 A): 2 out of 7 assignments used, quality = 0.74: HA ALA 63 + QG ARG 66 OK 66 100 75 88 2.6-6.4 2422/2.5=65, 2421/2.5=57, 205/6.9=12, 9.0/2413=10 HA GLN 64 + QG ARG 66 OK 25 76 45 72 3.2-7.4 6.8/942=32, 6.5/8283=21, 2422/2.5=20, 1340/8.7=19...(6) HA ALA 63 - QG ARG 366 poor 20 100 20 - 3.4-8.0 HA GLU 85 - QG ARG 66 poor 18 73 25 - 3.4-12.3 HA GLU 85 - QG ARG 366 poor 8 73 30 35 1.8-12.3 3151/3144=32, 8.7/2413=4 HA GLN 64 - QG ARG 366 far 6 76 8 - 1.3-9.5 HA TYR 52 - QG ARG 366 far 0 100 0 - 10.0-17.5 Violated in 1 structures by 0.03 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.9-3.4 3.2=100 QB ARG 66 - HD3 ARG 366 poor 20 100 20 - 2.3-7.1 HB2 LYS 80 - HD2 ARG 378 far 0 60 0 - 3.8-22.4 HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 5.0-19.2 HG2 GLN 91 - HD3 ARG 366 far 0 83 0 - 6.4-14.3 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 7.1-17.9 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 7.7-15.9 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 10.0-12.2 Violated in 1 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 2 out of 21 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 + HD3 ARG 366 OK 28 100 33 85 1.5-6.9 2416/1.8=16, 2415=16, 2.1/2428=12, 187/3.2=10...(23) HG2 LYS 80 - HD2 ARG 378 far 3 35 8 - 3.3-23.5 QG ARG 74 - HD2 ARG 78 far 2 68 3 - 3.1-10.4 QB ALA 43 - HD3 ARG 366 far 0 90 0 - 5.0-15.4 QB ALA 43 - HD2 ARG 378 far 0 58 0 - 6.3-18.5 QG ARG 74 - HD3 ARG 366 far 0 99 0 - 6.6-17.0 HG2 LYS 80 - HD3 ARG 366 far 0 60 0 - 6.8-21.1 QG ARG 74 - HD2 ARG 378 far 0 68 0 - 7.0-15.9 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 7.0-16.7 QB ALA 43 - HD2 ARG 78 far 0 58 0 - 7.6-18.0 QG ARG 48 - HD3 ARG 366 far 0 71 0 - 7.7-18.4 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 8.1-12.8 HG2 LYS 80 - HD3 ARG 66 far 0 60 0 - 8.3-19.3 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 8.3-12.8 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 9.4-15.1 QB ALA 95 - HD3 ARG 366 far 0 85 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 5.50 A increased from 4.88 A): 1 out of 10 assignments used, quality = 0.56: HA ALA 63 + HD3 ARG 66 OK 56 100 65 87 1.6-7.0 2422/1.8=72, 2418/2.5=50, 205/8.9=7 HA ALA 63 - HD3 ARG 366 far 17 100 18 - 4.1-9.9 HA GLN 64 - HD3 ARG 66 poor 17 87 30 64 3.2-9.2 6.8/2439=29, 2422/1.8=22, 2418/2.5=19, 8.7/1289=17 HA GLU 85 - HD3 ARG 366 poor 15 60 25 - 1.8-14.3 HA GLU 85 - HD3 ARG 66 poor 12 60 20 - 4.0-14.0 HA GLN 64 - HD3 ARG 366 far 4 87 5 - 3.9-12.6 HA ARG 74 - HD2 ARG 78 far 2 34 5 - 5.1-12.9 HA ARG 74 - HD2 ARG 378 far 0 34 0 - 7.5-14.7 HA ARG 74 - HD3 ARG 366 far 0 57 0 - 7.6-17.3 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 9.7-15.6 Violated in 8 structures by 0.19 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 1 out of 10 assignments used, quality = 0.43: HA ALA 63 + HD2 ARG 66 OK 43 100 60 71 2.4-7.0 2421/1.8=49, 2418/2.5=39, 205/8.9=5, 5.9/2277=4 HA ALA 63 - HD2 ARG 366 far 15 100 15 - 2.5-9.9 HA GLU 85 - HD2 ARG 366 poor 14 60 23 - 2.9-14.0 HA GLN 64 - HD2 ARG 66 poor 13 87 30 51 2.5-9.2 6.8/2441=20, 2421/1.8=14, 2418/2.5=14, 8.7/1290=12...(6) HA GLU 85 - HD2 ARG 66 far 5 60 8 - 2.7-13.7 HA GLN 64 - HD2 ARG 366 far 4 87 5 - 3.3-12.4 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 5.1-12.9 HA ARG 74 - HD2 ARG 378 far 0 32 0 - 7.5-14.7 HA ARG 74 - HD2 ARG 366 far 0 57 0 - 8.0-16.4 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 9.4-15.8 Violated in 5 structures by 0.28 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.0-3.4 3.2=100 QB ARG 66 - HD2 ARG 366 far 10 100 10 - 2.1-6.7 HB2 LYS 80 - HD2 ARG 378 far 0 57 0 - 3.8-22.4 HB2 LYS 80 - HD2 ARG 366 far 0 92 0 - 4.7-19.7 HG2 GLN 91 - HD2 ARG 366 far 0 83 0 - 6.4-14.3 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 6.4-15.3 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 7.3-17.3 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 10.0-12.2 Violated in 1 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 2 out of 21 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 + HD2 ARG 366 OK 25 100 30 84 1.6-6.3 2416=17, 2420/1.8=15, 187/3.2=10, 2417/4.7=9...(23) HG2 LYS 80 - HD2 ARG 378 far 2 34 5 - 3.3-23.5 QG ARG 74 - HD2 ARG 78 far 2 66 3 - 3.1-10.4 QB ALA 43 - HD2 ARG 378 far 0 56 0 - 6.3-18.5 QB ALA 43 - HD2 ARG 366 far 0 90 0 - 6.4-15.8 QG ARG 48 - HD2 ARG 366 far 0 71 0 - 6.9-18.0 HG2 LYS 80 - HD2 ARG 366 far 0 60 0 - 6.9-21.7 QG ARG 74 - HD2 ARG 378 far 0 66 0 - 7.0-15.9 QG ARG 74 - HD2 ARG 366 far 0 99 0 - 7.1-16.8 QB ALA 43 - HD2 ARG 78 far 0 56 0 - 7.6-18.0 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 8.1-16.7 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 8.3-12.8 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 8.6-14.4 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 8.6-12.7 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 9.1-19.4 QB ALA 95 - HD2 ARG 366 far 0 85 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.40: QG2 VAL 88 + QB ARG 366 OK 40 100 40 100 1.9-6.4 3145=94, 2.1/2426=67, 944/941=55, 3144/2.1=52...(14) QG2 VAL 88 - QB ARG 66 far 17 100 18 - 2.0-6.4 Violated in 9 structures by 0.90 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 10 assignments used, quality = 0.37: QG1 VAL 88 + QB ARG 366 OK 37 100 38 100 1.7-6.7 2.1/3145=80, 2430/2.5=59, 945/941=41, 8198/2.1=32...(17) QG1 VAL 88 - QB ARG 66 poor 20 100 20 - 2.7-6.1 QD2 LEU 86 - QB ARG 366 far 5 92 5 - 2.9-9.1 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 4.9-9.9 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 7.4-13.2 QG2 VAL 77 - QB ARG 366 far 0 85 0 - 7.8-12.7 QG1 VAL 77 - QB ARG 66 far 0 100 0 - 8.0-12.3 QG1 VAL 77 - QB ARG 366 far 0 100 0 - 8.0-11.8 Violated in 12 structures by 1.07 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 1 out of 12 assignments used, quality = 0.47: QD1 LEU 65 + QB ARG 366 OK 47 100 48 99 1.3-7.6 2431/2.5=76, ~8295=56, 8283/2.1=44, 946/941=24...(24) QD1 LEU 65 - QB ARG 66 poor 20 100 20 - 1.7-6.0 QD1 LEU 87 - QB ARG 366 far 17 96 18 - 2.8-7.8 QD1 LEU 84 - QB ARG 366 far 14 96 15 - 3.5-8.8 QD1 LEU 87 - QB ARG 66 far 12 96 13 - 3.4-8.2 QD1 LEU 84 - QB ARG 66 far 2 96 3 - 4.1-7.9 QD2 LEU 89 - QB ARG 366 far 0 93 0 - 4.8-11.7 QD2 LEU 89 - QB ARG 66 far 0 93 0 - 6.3-10.2 QD2 LEU 45 - QB ARG 366 far 0 78 0 - 8.9-16.2 QD2 LEU 45 - QB ARG 66 far 0 78 0 - 9.8-14.4 Violated in 9 structures by 1.07 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 2 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-3.4 3.2=100 HD3 ARG 66 + QB ARG 366 OK 22 100 25 90 2.3-7.1 2420/2.1=16, 2.5/187=13, 1292/2.5=13, 2439/941=11...(26) HB3 PHE 47 - QB ARG 366 far 0 99 0 - 4.9-13.4 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 5.6-13.4 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 6.0-11.3 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 7.5-11.2 Violated in 0 structures by 0.00 A. Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A): 0 out of 8 assignments used, quality = 0.00: QG2 VAL 88 + HA ARG 366 far 15 100 15 - 1.3-7.5 QG2 VAL 88 + HA ARG 66 far 5 100 5 - 3.2-6.5 QG1 VAL 119 + HA GLU 413 far 0 38 0 - 4.2-11.2 QG2 VAL 88 + HA GLU 113 far 0 57 0 - 4.6-8.8 QG2 VAL 88 + HA GLU 413 far 0 57 0 - 5.2-8.7 QG1 VAL 119 + HA GLU 113 far 0 38 0 - 5.5-7.9 Violated in 13 structures by 0.42 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 1 out of 23 assignments used, quality = 0.32: QG1 VAL 88 + HA ARG 366 OK 32 100 33 100 1.8-7.3 2426/2.5=70, ~3145=49, 945/2.9=46, ~2425=43...(19) QG1 VAL 88 - HA ARG 66 far 2 100 3 - 4.2-6.5 QD2 LEU 86 - HA ARG 366 far 0 92 0 - 4.3-9.8 QG1 VAL 88 - HA GLU 413 far 0 58 0 - 4.3-9.0 QD2 LEU 118 - HA GLU 413 far 0 53 0 - 4.4-11.3 QG1 VAL 88 - HA GLU 113 far 0 58 0 - 4.7-8.2 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 5.4-10.3 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 5.6-8.6 QD1 LEU 118 - HA GLU 413 far 0 31 0 - 5.8-13.1 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 5.8-8.0 HB3 LEU 96 - HA GLU 413 far 0 48 0 - 7.2-16.6 QD1 ILE 100 - HA GLU 413 far 0 34 0 - 8.1-14.0 HB3 LEU 96 - HA GLU 113 far 0 48 0 - 8.4-13.5 QD2 LEU 86 - HA GLU 113 far 0 48 0 - 8.5-14.4 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 8.5-13.8 QD1 ILE 100 - HA GLU 113 far 0 34 0 - 8.6-11.9 QG1 VAL 77 - HA ARG 66 far 0 100 0 - 8.9-13.1 QG2 VAL 77 - HA ARG 366 far 0 85 0 - 9.0-13.4 QG2 ILE 100 - HA GLU 413 far 0 57 0 - 9.4-16.1 QG1 VAL 77 - HA ARG 366 far 0 100 0 - 9.5-12.6 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 9.8-13.0 Violated in 12 structures by 1.05 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 1 out of 17 assignments used, quality = 0.27: QD1 LEU 65 + HA ARG 366 OK 27 100 28 96 2.7-7.4 2427/2.5=57, ~8295=32, 8283/3.3=29, 946/2.9=21...(21) QD1 LEU 87 - HA ARG 66 far 7 96 8 - 3.6-8.0 QD1 LEU 87 - HA ARG 366 far 7 96 8 - 3.7-8.1 QD1 LEU 65 - HA ARG 66 far 5 100 5 - 2.3-5.6 QD2 LEU 89 - HA GLU 413 far 5 49 10 - 1.8-9.1 QD1 LEU 84 - HA ARG 366 far 2 96 3 - 4.0-9.2 QD1 LEU 84 - HA ARG 66 far 0 96 0 - 4.6-8.4 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 4.7-9.5 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 5.7-9.1 QD2 LEU 89 - HA ARG 366 far 0 93 0 - 5.9-12.8 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 6.1-9.1 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 7.1-10.8 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 9.2-14.0 QD2 LEU 45 - HA ARG 66 far 0 78 0 - 9.3-14.3 QD2 LEU 45 - HA ARG 366 far 0 78 0 - 10.0-16.2 Violated in 14 structures by 1.37 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 2 out of 8 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 2.6-4.6 4.5=100 H GLU 67 + QG ARG 366 OK 41 100 43 96 2.2-8.8 2468/2459=48, 7.6/8295=26, 2434/2.5=24, 3.6/2417=23...(15) QE PHE 47 - QG ARG 366 poor 18 87 30 71 1.8-10.0 319/8295=25, 318/8283=16, 318/6.9=12, 209/4.3=11...(12) HZ2 TRP 72 - QG ARG 366 poor 18 78 23 - 4.1-11.8 QE PHE 47 - QG ARG 66 far 11 87 13 - 4.1-8.4 HH2 TRP 72 - QG ARG 66 far 7 97 8 - 3.1-10.3 HZ2 TRP 72 - QG ARG 66 far 4 78 5 - 3.8-9.6 HH2 TRP 72 - QG ARG 366 lone 2 97 23 10 2.6-10.8 2438/3.3=5, 3095/2413=4 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 64 + HD3 ARG 66 far 0 89 0 - 7.4-13.5 HE22 GLN 64 + HD3 ARG 366 far 0 89 0 - 7.8-16.4 Violated in 20 structures by 4.52 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 2 out of 8 assignments used, quality = 0.60: H GLU 67 + HD3 ARG 66 OK 44 98 45 99 2.2-6.9 6.0=75, 2436/1.8=53, 210/6.3=50, 3.6/1292=49...(12) H GLU 67 + HD3 ARG 366 OK 29 98 35 83 2.9-12.0 2436/1.8=28, 3.6/1292=22, 2432/2.5=19, 4.5/2415=19...(9) QE PHE 47 - HD3 ARG 366 poor 14 63 23 - 1.5-12.2 HH2 TRP 72 - HD3 ARG 366 far 12 100 13 - 3.8-13.4 QE PHE 47 - HD3 ARG 66 far 2 63 3 - 5.5-11.2 HH2 TRP 72 - HD3 ARG 66 far 0 100 0 - 5.6-13.4 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 7.7-15.6 HH2 TRP 72 - HD2 ARG 378 far 0 71 0 - 8.8-17.5 Violated in 8 structures by 0.25 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 64 + HD2 ARG 366 far 0 89 0 - 6.5-16.3 HE22 GLN 64 + HD2 ARG 66 far 0 89 0 - 6.6-14.1 Violated in 20 structures by 4.39 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 2 out of 12 assignments used, quality = 0.55: H GLU 67 + HD2 ARG 66 OK 42 100 43 99 2.2-6.6 6.0=75, 210/6.3=51, 2434/1.8=49, 3.6/1290=47...(10) H GLU 67 + HD2 ARG 366 OK 23 100 28 82 3.2-11.3 2434/1.8=32, 3.6/1290=20, 2432/2.5=20, 4.5/2416=19...(9) QE PHE 47 - HD2 ARG 366 poor 15 76 20 - 1.8-12.5 HH2 TRP 72 - HD2 ARG 366 far 12 99 13 - 4.6-13.9 QE PHE 47 - HD2 ARG 66 far 8 76 10 - 4.6-10.7 HH2 TRP 72 - HD2 ARG 66 far 5 99 5 - 4.3-14.0 HZ2 TRP 72 - HD2 ARG 366 far 5 65 8 - 4.3-14.1 HZ2 TRP 72 - HD2 ARG 66 far 2 65 3 - 5.4-12.4 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 7.7-15.6 HZ2 TRP 72 - HD2 ARG 378 far 0 37 0 - 8.6-17.9 HH2 TRP 72 - HD2 ARG 378 far 0 66 0 - 8.8-17.5 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 8.9-17.7 Violated in 10 structures by 0.28 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 2 out of 8 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 2.2-4.0 3.8=100 H GLU 67 + QB ARG 366 OK 23 100 33 71 2.0-8.6 952=18, 3.6/185=15, 7.6/2427=14, 2434/3.2=13...(10) QE PHE 47 - QB ARG 366 poor 17 76 23 - 2.8-10.2 HH2 TRP 72 - QB ARG 366 far 12 99 13 - 3.0-9.5 HZ2 TRP 72 - QB ARG 366 far 11 65 18 - 2.3-10.6 HH2 TRP 72 - QB ARG 66 far 5 99 5 - 3.5-10.6 HZ2 TRP 72 - QB ARG 66 far 2 65 3 - 3.1-9.6 QE PHE 47 - QB ARG 66 far 0 76 0 - 4.3-8.5 Violated in 1 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 1 out of 8 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 2.3-3.6 3.6=100 HZ2 TRP 72 - HA ARG 366 poor 18 65 28 - 2.9-10.6 QE PHE 47 - HA ARG 66 poor 15 76 40 50 3.3-7.4 315/6.1=16, 318/6.3=12, 319/6.3=10, 93/5.4=10...(8) H GLU 67 - HA ARG 366 far 15 100 15 - 2.9-7.8 HH2 TRP 72 - HA ARG 66 far 15 99 15 - 3.4-9.8 QE PHE 47 - HA ARG 366 poor 13 76 30 59 3.3-9.5 318/2431=20, 209/2.9=12, 315/6.1=9, 318/6.3=9...(11) HH2 TRP 72 - HA ARG 366 poor 9 99 23 42 2.7-9.8 204/8226=29, 200/2546=9, 204/8226=4, 2549/2541=4 HZ2 TRP 72 - HA ARG 66 far 7 65 10 - 3.0-8.5 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 4.75 A): 2 out of 6 assignments used, quality = 0.95: H ARG 66 + HD3 ARG 66 OK 92 100 93 100 2.4-5.0 941/3.2=91, 942/2.5=63, 940/1.8=59, 6.3=43...(15) H ARG 66 + HD3 ARG 366 OK 35 100 38 93 1.5-10.6 940/1.8=24, 942/2.5=24, 3.0/1292=19, 210/2434=17...(18) H GLU 81 - HD2 ARG 378 far 0 39 0 - 5.2-21.7 H GLU 81 - HD3 ARG 366 far 0 65 0 - 5.6-19.1 H GLU 81 - HD3 ARG 66 far 0 65 0 - 6.8-18.2 H GLU 81 - HD2 ARG 78 far 0 39 0 - 9.5-11.5 Violated in 1 structures by 0.06 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 poor 14 57 25 - 2.7-11.6 H VAL 88 + HD3 ARG 366 far 7 57 13 - 3.4-10.7 Violated in 16 structures by 1.73 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 2 out of 6 assignments used, quality = 0.92: H ARG 66 + HD2 ARG 66 OK 88 97 90 100 1.6-5.5 941/3.2=92, 942/2.5=64, 2439/1.8=61, 940=60...(16) H ARG 66 + HD2 ARG 366 OK 38 97 40 97 1.5-9.9 2443/2.5=25, 940=25, 2439/1.8=23, 944/3150=20...(22) H GLU 81 - HD2 ARG 378 far 0 46 0 - 5.2-21.7 H GLU 81 - HD2 ARG 366 far 0 78 0 - 6.0-19.4 H GLU 81 - HD2 ARG 66 far 0 78 0 - 7.4-17.2 H GLU 81 - HD2 ARG 78 far 0 46 0 - 9.5-11.5 Violated in 1 structures by 0.03 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): 2 out of 4 assignments used, quality = 0.99: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.3-4.0 4.3=100 H ARG 66 + QG ARG 366 OK 43 97 45 97 0.7-7.6 4.9/8295=42, 942=26, 4.9/8283=24, 3.0/2417=21...(25) H GLU 81 - QG ARG 366 far 0 78 0 - 5.8-17.5 H GLU 81 - QG ARG 66 far 0 78 0 - 6.5-16.4 Violated in 0 structures by 0.00 A. Peak 2444 from c13no.peaks (9.00, 1.59, 30.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2445 from c13no.peaks (8.69, 3.80, 60.81 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.3-2.9 3.0=100 H ARG 66 - HA ARG 366 far 7 97 8 - 3.4-7.2 H GLU 81 - HA ARG 366 far 0 78 0 - 7.2-16.5 H ARG 66 - HA GLU 413 far 0 53 0 - 8.9-13.1 H GLU 81 - HA ARG 66 far 0 78 0 - 9.1-16.3 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.60 A increased from 4.09 A): 2 out of 8 assignments used, quality = 0.54: H ALA 116 + HA GLU 113 OK 41 48 85 99 3.2-4.9 2.9/1623=75, 533/575=50, 975=50, 544/2.9=33...(16) H LEU 68 + HA ARG 66 OK 22 99 23 99 3.4-6.0 963/3.6=69, 973/5.3=51, 6.5=36, 959/8158=34...(11) H ALA 116 - HA GLU 413 poor 15 48 45 68 1.6-8.9 565/567=33, 975=15, 544/3.0=14, ~1663=7...(12) H LEU 68 - HA ARG 366 far 7 99 8 - 4.4-10.1 H LEU 89 - HA ARG 366 far 2 95 3 - 3.9-10.6 H LEU 89 - HA ARG 66 far 0 95 0 - 5.7-9.7 H LEU 89 - HA GLU 413 far 0 50 0 - 5.8-11.0 H LEU 89 - HA GLU 113 far 0 50 0 - 5.9-10.7 Violated in 2 structures by 0.01 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.98: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.0-3.0 3.3=100 H ARG 66 + QB ARG 366 OK 26 97 33 83 1.0-7.9 4.9/2427=26, 942/2.1=16, 3.0/185=15, 940/3.2=10...(22) H GLU 81 - QB ARG 366 far 0 78 0 - 4.5-15.4 H GLU 81 - QB ARG 66 far 0 78 0 - 6.4-14.8 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 0 out of 2 assignments used, quality = 0.00: H VAL 88 + QB ARG 66 poor 16 57 28 - 2.6-9.1 H VAL 88 + QB ARG 366 poor 14 57 25 - 1.9-7.5 Violated in 11 structures by 0.43 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 HG2 GLU 67 - HG3 GLU 367 far 2 100 3 - 2.0-9.6 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 9 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLU 67 - HG3 GLU 367 far 10 100 10 - 1.4-10.3 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 4.5-8.9 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 4.7-9.4 HB3 GLN 64 - HG3 GLU 367 far 0 85 0 - 4.8-13.8 QG GLU 90 - HG3 GLU 67 far 0 87 0 - 5.4-15.8 QG GLU 90 - HG3 GLU 367 far 0 87 0 - 6.3-14.8 QB GLN 71 - HG3 GLU 367 far 0 85 0 - 7.0-12.5 QB GLU 85 - HG3 GLU 367 far 0 100 0 - 9.6-16.6 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 8 assignments used, quality = 0.91: QD2 LEU 68 + HG3 GLU 67 OK 91 99 93 100 1.7-5.6 2463/2.5=76, 956/2468=59, 2457/1.8=51, 970/5.5=49...(10) QD2 LEU 68 - HG3 GLU 367 poor 16 99 28 58 3.2-11.2 2507/2452=39, 2463/2.5=13, ~2464=8, ~2458=7...(6) HG LEU 65 - HG3 GLU 67 far 7 100 8 - 4.8-9.4 QD2 LEU 87 - HG3 GLU 367 far 2 71 3 - 4.7-9.3 HG LEU 65 - HG3 GLU 367 far 0 100 0 - 5.9-10.3 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 6.1-9.5 Violated in 3 structures by 0.05 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 0 out of 8 assignments used, quality = 0.00: HA ARG 44 - HG3 GLU 67 poor 16 81 20 - 3.4-8.0 HA ARG 44 - HG3 GLU 367 poor 12 81 30 50 3.0-11.7 5.2/1820=31, 6.3/653=25, 2507/2451=4 HG2 GLN 71 - HG3 GLU 67 far 0 99 0 - 5.7-8.7 HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 6.2-10.2 HG2 GLN 64 - HG3 GLU 367 far 0 93 0 - 6.6-15.8 HG2 GLN 71 - HG3 GLU 367 far 0 99 0 - 6.9-13.6 QB PRO 40 - HG3 GLU 367 far 0 73 0 - 7.6-16.2 QB PRO 40 - HG3 GLU 67 far 0 73 0 - 9.2-13.2 Violated in 5 structures by 0.18 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 0 out of 7 assignments used, quality = 0.00: HA GLN 64 + HG3 GLU 367 far 7 100 8 - 3.7-14.2 HA GLN 64 + HG3 GLU 67 far 7 100 8 - 3.8-7.9 HA ALA 63 + HG3 GLU 367 far 0 87 0 - 4.5-16.3 HA ALA 63 + HG3 GLU 67 far 0 87 0 - 5.5-10.9 HA PHE 50 + HG3 GLU 367 far 0 78 0 - 6.3-14.6 HA PHE 50 + HG3 GLU 67 far 0 78 0 - 7.9-11.8 HA ARG 74 + HG3 GLU 367 far 0 95 0 - 9.7-15.5 Violated in 17 structures by 0.86 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 0 out of 6 assignments used, quality = 0.00: HA GLN 64 - HG2 GLU 67 poor 13 100 28 48 2.6-6.2 3.6/2478=40, 2466/2.5=9, 6.9/2457=4 HA GLN 64 - HG2 GLU 367 far 12 100 13 - 3.2-13.8 HA ALA 63 - HG2 GLU 367 far 6 76 8 - 3.5-15.6 HA ALA 63 - HG2 GLU 67 far 2 76 3 - 3.8-9.7 HA PHE 50 - HG2 GLU 367 far 0 89 0 - 5.3-14.7 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 7.2-10.3 Violated in 11 structures by 0.45 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 0 out of 7 assignments used, quality = 0.00: HA ARG 44 + HG2 GLU 67 far 14 81 18 - 3.0-8.9 HA ARG 44 + HG2 GLU 367 far 10 81 13 - 2.7-13.1 HG2 GLN 64 + HG2 GLU 67 far 0 93 0 - 4.8-9.0 HG2 GLN 64 + HG2 GLU 367 far 0 93 0 - 5.7-15.2 HG2 GLN 71 + HG2 GLU 67 far 0 99 0 - 5.7-10.1 HG2 GLN 71 + HG2 GLU 367 far 0 99 0 - 7.2-15.1 QB PRO 40 + HG2 GLU 367 far 0 73 0 - 9.0-17.2 Violated in 12 structures by 0.37 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 66 + HG2 GLU 367 poor 18 89 20 - 2.1-11.3 QG ARG 66 + HG2 GLU 67 far 7 89 8 - 4.3-7.7 QB ALA 63 + HG2 GLU 367 far 5 71 8 - 4.2-14.3 QB ALA 63 + HG2 GLU 67 far 2 71 3 - 4.3-8.9 QG ARG 74 + HG2 GLU 367 far 0 96 0 - 9.0-16.5 Violated in 13 structures by 0.69 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 5.50 A increased from 4.95 A): 2 out of 8 assignments used, quality = 0.94: QD2 LEU 68 + HG2 GLU 67 OK 92 99 93 100 1.5-5.8 2463/2.5=82, 2451/1.8=77, 956/950=73, 2.1/2458=71...(11) HG LEU 65 + HG2 GLU 67 OK 25 100 30 83 4.4-8.4 935/2478=59, 6.9/2454=41, 8.6/950=26, 2380/6.9=7 QD2 LEU 68 - HG2 GLU 367 poor 9 99 23 40 2.2-11.6 2451/1.8=14, 2463/2.5=14, 2.1/2458=10, ~2464=9 HG LEU 65 - HG2 GLU 367 far 5 100 5 - 4.2-11.5 QD2 LEU 87 - HG2 GLU 67 far 2 71 3 - 5.0-10.2 QD2 LEU 87 - HG2 GLU 367 far 2 71 3 - 5.2-10.7 Violated in 2 structures by 0.01 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 4 assignments used, quality = 0.91: QD1 LEU 68 + HG2 GLU 67 OK 91 93 98 100 1.7-4.6 2464/2.5=63, 4.5/2477=61, ~2463=59, ~2451=56...(11) QD1 LEU 68 - HG2 GLU 367 poor 13 93 43 33 1.6-10.6 2464/2.5=12, ~2451=10, ~2463=10, 2.1/2457=5 Violated in 1 structures by 0.02 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 0 out of 8 assignments used, quality = 0.00: QG ARG 66 - HG3 GLU 367 poor 7 89 25 32 1.6-11.5 953/5.1=11, 2417/7.0=9, 942/7.5=8, 2410/6.9=5 QG ARG 66 - HG3 GLU 67 far 2 89 3 - 4.9-7.7 QB ALA 63 - HG3 GLU 367 far 0 71 0 - 5.2-14.9 QB ALA 63 - HG3 GLU 67 far 0 71 0 - 5.8-10.0 QG ARG 74 - HG3 GLU 367 far 0 96 0 - 8.7-15.4 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 9.6-15.2 Violated in 14 structures by 0.52 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 1 out of 14 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLU 60 - HB2 GLU 60 poor 19 76 25 - 2.3-3.0 HB2 PRO 58 - HB2 GLU 360 far 8 82 10 - 2.4-13.2 HG2 GLU 67 - QB GLU 367 far 5 100 5 - 2.1-10.5 HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 3.4-7.5 HG2 GLU 67 - HB3 GLN 364 far 0 68 0 - 3.8-13.5 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 5.0-8.1 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.2-8.4 HG3 GLU 60 - HB2 GLU 360 far 0 76 0 - 6.2-10.3 HG2 GLN 101 - HB2 GLU 60 far 0 98 0 - 7.4-21.3 HG3 GLU 60 - QB GLU 367 far 0 81 0 - 7.5-15.7 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 8.4-13.6 HG3 GLU 60 - HB3 GLN 364 far 0 48 0 - 9.1-12.9 HG2 GLU 76 - QB GLU 367 far 0 96 0 - 9.9-18.8 Violated in 0 structures by 0.00 A. Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 2 out of 20 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 HG3 GLU 67 - QB GLU 367 far 10 100 10 - 1.4-10.3 HB2 GLN 64 - QB GLU 367 far 0 71 0 - 2.9-10.8 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 3.7-7.0 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 4.5-8.9 HG2 PRO 97 - HB2 GLU 60 far 0 64 0 - 4.6-20.9 HG3 GLU 67 - HB3 GLN 364 far 0 67 0 - 4.8-13.8 HG2 PRO 58 - HB2 GLU 360 far 0 97 0 - 5.3-13.4 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 5.4-9.0 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 5.9-10.4 HB2 GLN 64 - HB3 GLN 364 far 0 41 0 - 6.3-11.7 QG GLU 54 - HB2 GLU 360 far 0 96 0 - 7.4-19.1 HB2 GLN 64 - HB2 GLU 360 far 0 66 0 - 7.6-13.7 HG2 PRO 97 - HB2 GLU 360 far 0 64 0 - 7.7-14.0 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 7.8-18.2 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 7.9-13.2 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 8.2-12.3 HG2 PRO 40 - QB GLU 367 far 0 98 0 - 8.7-19.3 HG3 GLU 76 - QB GLU 367 far 0 68 0 - 9.9-18.9 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 0 out of 18 assignments used, quality = 0.00: QB ALA 63 + HB3 GLN 364 poor 14 41 35 - 2.7-12.5 QG ARG 66 + HB3 GLN 364 far 3 54 5 - 3.2-11.3 QG ARG 66 + QB GLU 367 far 2 89 3 - 3.7-9.7 QB ALA 63 + HB3 GLN 64 far 0 41 0 - 3.9-5.6 QB ALA 63 + QB GLU 67 far 0 71 0 - 3.9-8.0 QG ARG 66 + QB GLU 67 far 0 89 0 - 3.9-6.0 QB ALA 63 + QB GLU 367 far 0 71 0 - 4.8-11.8 QB ALA 63 + HB2 GLU 360 far 0 66 0 - 5.0-11.4 QB ALA 63 + HB2 GLU 60 far 0 66 0 - 5.1-7.1 QG ARG 66 + HB3 GLN 64 far 0 54 0 - 5.2-8.9 QG ARG 74 + QB GLU 367 far 0 96 0 - 6.5-14.5 HG12 ILE 100 + HB2 GLU 60 far 0 97 0 - 6.6-19.8 QG ARG 74 + QB GLU 67 far 0 96 0 - 8.7-14.4 HG12 ILE 100 + HB2 GLU 360 far 0 97 0 - 8.9-13.6 QG ARG 66 + HB2 GLU 360 far 0 84 0 - 9.2-14.8 QG ARG 66 + HB2 GLU 60 far 0 84 0 - 9.8-13.9 Violated in 13 structures by 0.39 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 1 out of 18 assignments used, quality = 0.39: QD2 LEU 68 + QB GLU 67 OK 39 99 40 98 1.7-6.2 956/951=50, 970/4.0=45, 2.1/2464=40, 2451/2.5=40...(13) QD2 LEU 68 - QB GLU 367 poor 6 99 30 21 2.3-11.7 2.1/2464=7, 2451/2.5=7, ~2458=4, 2457/2.5=3 HG LEU 65 - QB GLU 367 far 5 100 5 - 3.9-10.8 HG LEU 65 - QB GLU 67 far 0 100 0 - 4.5-7.9 QD2 LEU 68 - HB3 GLN 64 far 0 66 0 - 4.6-10.8 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 4.6-9.1 HG LEU 65 - HB3 GLN 64 far 0 68 0 - 4.6-8.0 QD2 LEU 87 - QB GLU 367 far 0 71 0 - 4.6-9.5 QD2 LEU 68 - HB3 GLN 364 far 0 66 0 - 5.3-15.1 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 5.8-14.3 HG LEU 65 - HB3 GLN 364 far 0 68 0 - 5.8-11.3 QG2 VAL 119 - HB2 GLU 360 far 0 95 0 - 6.3-10.1 QD2 LEU 87 - HB3 GLN 364 far 0 41 0 - 8.9-12.2 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 9.2-12.3 HG LEU 65 - HB2 GLU 360 far 0 98 0 - 9.7-14.5 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 9.8-13.3 Violated in 12 structures by 0.79 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 5.12 A increased from 4.31 A): 1 out of 6 assignments used, quality = 0.95: QD1 LEU 68 + QB GLU 67 OK 95 100 95 100 1.8-5.5 2.1/2463=82, 971/4.0=76, 2458/2.5=57, 195/5.5=53...(13) QD1 LEU 68 - QB GLU 367 poor 17 100 53 32 1.8-10.9 2.1/2463=13, 2458/2.5=8, ~2451=8, ~2457=3 QD1 LEU 68 - HB3 GLN 364 far 8 67 13 - 4.0-13.7 QD1 LEU 68 - HB3 GLN 64 far 8 67 13 - 4.4-8.6 Violated in 1 structures by 0.03 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 4.12 A increased from 3.88 A): 1 out of 19 assignments used, quality = 0.86: QG2 THR 56 + HB2 GLU 60 OK 86 90 95 100 1.7-4.2 2233/1.8=82, 2229/3.0=65, 2231/3.0=64, ~2104=35...(11) QG2 THR 56 - HB2 GLU 360 far 2 90 3 - 3.5-10.5 HG3 GLN 91 - HB3 GLN 64 far 1 54 3 - 3.5-15.3 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 5.0-12.3 HG3 GLN 91 - HB3 GLN 364 far 0 54 0 - 5.6-13.6 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 5.7-14.3 QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 6.3-8.7 HB3 LEU 62 - HB3 GLN 364 far 0 53 0 - 6.4-12.2 QG2 THR 56 - QB GLU 367 far 0 95 0 - 6.7-14.6 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 6.9-9.2 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.1-11.1 HB3 LEU 62 - HB2 GLU 360 far 0 82 0 - 7.3-11.2 HB3 LEU 62 - QB GLU 367 far 0 87 0 - 8.1-13.0 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 8.1-9.5 QG2 THR 56 - QB GLU 67 far 0 95 0 - 8.4-12.0 QG2 THR 56 - HB3 GLN 364 far 0 60 0 - 8.4-12.7 HG3 GLN 91 - HB2 GLU 60 far 0 84 0 - 9.5-18.6 Violated in 2 structures by 0.02 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 1 out of 24 assignments used, quality = 0.67: HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-2.5 3.0=100 HA TYR 52 - HB2 GLU 360 poor 20 71 28 - 2.3-16.1 HA GLN 64 - QB GLU 67 poor 8 100 23 35 2.3-6.5 2454/2.5=35 HA ALA 63 - HB3 GLN 364 far 1 44 3 - 3.0-14.3 HA PHE 50 - HB3 GLN 364 far 0 54 0 - 3.7-16.2 HA GLN 64 - QB GLU 367 far 0 100 0 - 3.8-10.7 HA ALA 63 - QB GLU 67 far 0 76 0 - 4.0-8.6 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 4.2-9.1 HA GLN 64 - HB3 GLN 364 far 0 67 0 - 4.8-12.3 HA PHE 50 - QB GLU 367 far 0 89 0 - 5.0-14.9 HA ALA 63 - QB GLU 367 far 0 76 0 - 5.1-13.0 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 5.2-8.3 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 5.8-6.6 HA PHE 50 - QB GLU 67 far 0 89 0 - 7.1-10.4 HA PHE 50 - HB2 GLU 360 far 0 84 0 - 7.2-17.1 HA ALA 63 - HB2 GLU 360 far 0 71 0 - 7.7-14.1 HA PHE 50 - HB2 GLU 60 far 0 84 0 - 7.9-11.1 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 8.1-11.0 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 8.3-10.4 HA ARG 74 - QB GLU 367 far 0 99 0 - 8.3-13.9 HA TYR 52 - HB3 GLN 364 far 0 44 0 - 8.5-18.1 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 8.8-11.8 HA ARG 74 - QB GLU 67 far 0 99 0 - 9.6-14.1 HA TYR 52 - QB GLU 367 far 0 76 0 - 9.7-17.7 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 71 + HG3 GLU 67 far 2 100 3 - 3.8-6.9 HE22 GLN 71 + HG3 GLU 367 far 0 100 0 - 7.0-14.3 Violated in 19 structures by 1.05 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.92: H GLU 67 + HG3 GLU 67 OK 92 100 93 100 1.8-3.9 951/2.5=86, 950/1.8=81, 3.0/191=66, 5.2=51...(11) H GLU 67 - HG3 GLU 367 far 10 100 10 - 3.0-10.1 HZ2 TRP 72 - HG3 GLU 367 far 5 71 8 - 3.3-12.9 QE PHE 47 - HG3 GLU 367 lone 4 81 30 17 2.8-9.1 1833/1820=13, 209/7.5=3, 2472/1.8=2 QE PHE 47 - HG3 GLU 67 far 4 81 5 - 3.4-6.9 HH2 TRP 72 - HG3 GLU 367 far 0 99 0 - 4.5-13.6 HZ2 TRP 72 - HG3 GLU 67 far 0 71 0 - 5.5-10.5 HH2 TRP 72 - HG3 GLU 67 far 0 99 0 - 6.9-11.9 Violated in 0 structures by 0.00 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 0 out of 5 assignments used, quality = 0.00: HE21 GLN 71 + HG3 GLU 67 far 2 100 3 - 4.1-6.3 HE21 GLN 71 + HG3 GLU 367 far 0 100 0 - 6.1-13.2 H ALA 43 + HG3 GLU 367 far 0 100 0 - 6.6-16.3 H ALA 43 + HG3 GLU 67 far 0 100 0 - 7.6-11.9 H ALA 42 + HG3 GLU 367 far 0 92 0 - 8.3-18.7 Violated in 19 structures by 0.96 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 71 + HG2 GLU 67 far 7 100 8 - 4.1-8.1 HE22 GLN 71 + HG2 GLU 367 far 0 100 0 - 7.5-14.6 Violated in 18 structures by 1.95 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.94: H GLU 67 + HG2 GLU 67 OK 94 99 95 100 1.4-4.4 950=99, 951/2.5=83, 2468/1.8=70, ~191=41...(12) QE PHE 47 - HG2 GLU 67 poor 15 65 23 - 2.6-7.5 H GLU 67 - HG2 GLU 367 far 7 99 8 - 3.5-9.9 QE PHE 47 - HG2 GLU 367 lone 2 65 45 6 2.2-10.0 2468/1.8=3, 209/7.5=2 HH2 TRP 72 - HG2 GLU 367 far 0 100 0 - 5.3-14.3 HH2 TRP 72 - HG2 GLU 67 far 0 100 0 - 7.8-13.2 Violated in 1 structures by 0.02 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 0 out of 5 assignments used, quality = 0.00: HE21 GLN 71 + HG2 GLU 67 far 2 100 3 - 3.9-7.6 HE21 GLN 71 + HG2 GLU 367 far 0 100 0 - 7.2-13.6 H ALA 43 + HG2 GLU 367 far 0 99 0 - 7.4-17.2 H ALA 43 + HG2 GLU 67 far 0 99 0 - 8.2-12.5 H ALA 42 + HG2 GLU 367 far 0 97 0 - 9.7-19.8 Violated in 19 structures by 1.93 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 9 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.6-2.9 3.0=100 H GLU 67 - HA GLU 367 far 10 99 10 - 1.9-10.1 HH2 TRP 72 - HA GLU 367 far 5 100 5 - 1.9-14.5 QE PHE 47 - HA GLU 367 far 2 65 3 - 3.7-11.8 QE PHE 47 - HA GLU 67 far 0 65 0 - 4.1-9.4 HH2 TRP 72 - HA GLU 67 far 0 100 0 - 7.0-10.9 H GLU 67 - HA GLU 60 far 0 88 0 - 9.4-14.4 QE PHE 47 - HA GLU 60 far 0 54 0 - 9.6-13.4 QE PHE 47 - HA GLU 360 far 0 54 0 - 9.7-15.4 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 4 assignments used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 0.8-3.6 973/2.5=98, 5.5=85, 3.6/191=82, 2477/1.8=80...(10) H LEU 68 - HG3 GLU 367 poor 7 99 23 32 2.9-9.4 8.0/2459=25, 970/2451=9 H LEU 89 - HG3 GLU 367 far 0 95 0 - 9.0-13.5 H LEU 89 - HG3 GLU 67 far 0 95 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 1.2-3.5 973/2.5=80, 217/950=71, 5.5=67, 2476/1.8=59...(9) H LEU 68 - HG2 GLU 367 far 12 83 15 - 4.0-10.0 H LEU 89 - HG2 GLU 367 far 0 71 0 - 8.4-13.2 H LEU 89 - HG2 GLU 67 far 0 71 0 - 8.9-13.8 Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.50 A increased from 5.25 A): 1 out of 4 assignments used, quality = 0.42: H LEU 65 + HG2 GLU 67 OK 42 90 53 89 2.6-6.6 3.6/2454=81, 7.7/950=34, 935/2457=12 HE ARG 44 - HG2 GLU 367 far 12 96 13 - 5.0-13.0 H LEU 65 - HG2 GLU 367 far 11 90 13 - 4.1-11.5 HE ARG 44 - HG2 GLU 67 far 7 96 8 - 3.9-13.5 Violated in 12 structures by 0.39 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 15 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-3.1 951=100, 950/2.5=42, 2468/2.5=37, 217/4.0=31...(15) H GLU 67 - QB GLU 367 far 7 100 8 - 2.7-8.9 QE PHE 47 - HB3 GLN 364 far 4 57 8 - 3.0-12.2 QE PHE 47 - QB GLU 67 far 2 92 3 - 3.1-7.9 HZ2 TRP 72 - QB GLU 367 far 2 85 3 - 2.4-13.5 QE PHE 47 - HB3 GLN 64 far 1 57 3 - 1.5-9.6 QE PHE 47 - QB GLU 367 lone 1 92 25 3 1.8-10.3 2468/2.5=2 H GLU 67 - HB3 GLN 364 far 0 67 0 - 3.6-12.0 HH2 TRP 72 - QB GLU 367 far 0 93 0 - 3.7-13.9 H GLU 67 - HB3 GLN 64 far 0 67 0 - 4.5-8.3 HZ2 TRP 72 - QB GLU 67 far 0 85 0 - 7.2-10.0 HH2 TRP 72 - QB GLU 67 far 0 93 0 - 7.8-11.0 H ILE 100 - HB2 GLU 60 far 0 73 0 - 8.1-22.2 HZ2 TRP 72 - HB3 GLN 364 far 0 51 0 - 8.7-16.9 HH2 TRP 72 - HB3 GLN 364 far 0 58 0 - 9.6-17.3 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.35 A): 0 out of 6 assignments used, quality = 0.00: H GLN 71 + HA GLU 67 far 7 89 8 - 3.9-7.3 H TYR 52 + HA GLU 360 far 6 49 13 - 3.9-19.1 H GLN 71 + HA GLU 367 far 2 89 3 - 4.4-13.0 H ARG 74 + HA GLU 367 far 0 71 0 - 6.2-13.6 H ARG 74 + HA GLU 67 far 0 71 0 - 8.0-13.0 H TYR 52 + HA GLU 60 far 0 49 0 - 8.9-12.1 Violated in 17 structures by 0.99 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 0 out of 5 assignments used, quality = 0.00: H GLN 71 + QB GLU 367 far 2 78 3 - 4.1-12.2 H GLN 71 + QB GLU 67 far 2 78 3 - 4.3-8.1 H ARG 74 + QB GLU 367 far 0 83 0 - 7.1-13.4 H ARG 74 + QB GLU 67 far 0 83 0 - 8.8-12.7 H GLN 71 + HB3 GLN 364 far 0 46 0 - 8.9-17.2 Violated in 20 structures by 2.15 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 4.05 A increased from 3.41 A): 2 out of 10 assignments used, quality = 0.93: QD ARG 46 + QD2 LEU 68 OK 88 99 90 99 1.8-4.5 2.2/2505=92, 661/668=37, 1580/1582=37, 5.8/2533=26...(8) HB2 PHE 47 + QD2 LEU 68 OK 43 68 63 100 1.5-4.8 2.4/305=73, 1.8/2508=65, ~306=44, 2484/2.1=44...(15) HD2 ARG 70 - QD2 LEU 368 far 6 85 8 - 2.3-12.0 HD2 ARG 70 - QD2 LEU 68 far 4 85 5 - 3.9-7.9 HB2 PHE 47 - QD2 LEU 368 far 2 68 3 - 4.1-9.6 QD ARG 46 - QD2 LEU 368 far 0 99 0 - 5.6-12.4 HB2 PHE 50 - QD2 LEU 68 far 0 96 0 - 6.3-10.3 HA LEU 73 - QD2 LEU 368 far 0 96 0 - 6.5-14.0 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 7.5-11.5 HB2 PHE 50 - QD2 LEU 368 far 0 96 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 8 assignments used, quality = 0.93: HB2 PHE 47 + QD1 LEU 68 OK 90 97 93 100 1.5-4.1 2.4/2511=67, 3.0/1975=58, 1.8/2496=48, ~305=42...(14) QD ARG 46 + QD1 LEU 68 OK 31 98 35 89 1.8-6.2 ~2505=53, 2483/2.1=37, 5.8/2512=25, 6.7/1975=20...(8) HB2 PHE 47 - QD1 LEU 368 poor 19 97 20 - 2.3-8.4 QD ARG 46 - QD1 LEU 368 far 0 98 0 - 5.7-11.6 HB2 PHE 50 - QD1 LEU 68 far 0 100 0 - 6.2-8.0 HB2 PHE 50 - QD1 LEU 368 far 0 100 0 - 6.5-10.8 HA LEU 73 - QD1 LEU 68 far 0 63 0 - 7.1-12.4 HA LEU 73 - QD1 LEU 368 far 0 63 0 - 8.2-13.2 Violated in 1 structures by 0.02 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 65 + QD1 LEU 68 far 12 97 13 - 2.8-5.9 HA LEU 65 + QD1 LEU 368 far 2 97 3 - 3.0-9.7 HA LEU 89 + QD1 LEU 368 far 0 99 0 - 7.6-13.6 HA LEU 89 + QD1 LEU 68 far 0 99 0 - 8.1-12.8 QD PRO 38 + QD1 LEU 68 far 0 100 0 - 8.4-13.1 Violated in 19 structures by 0.90 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 4.01 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.87: HA PHE 47 + QD1 LEU 68 OK 87 99 88 100 1.7-4.6 1975=99, 3.7/2511=52, 3.0/2512=49, 3.0/2484=45...(11) HA PHE 47 - QD1 LEU 368 far 5 99 5 - 3.4-9.5 Violated in 2 structures by 0.07 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 5.07 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.90: HA PHE 47 + QD2 LEU 68 OK 90 100 90 100 1.8-5.5 1975/2.1=95, 101/305=81, 3.0/2508=77, 3.0/2533=74...(11) HA PHE 47 - QD2 LEU 368 far 5 100 5 - 4.6-10.6 Violated in 3 structures by 0.04 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 5.10 A increased from 4.54 A): 2 out of 8 assignments used, quality = 0.75: HG2 GLN 71 + HA LEU 68 OK 63 99 88 73 2.2-6.1 271/2516=58, 2507/196=21, 2.5/193=17 HA ARG 44 + HA LEU 68 OK 33 85 45 87 3.7-7.3 2497/195=58, 2507/196=46, 1152/3.0=26, ~1811=12...(6) HA ARG 44 - HA LEU 368 far 6 85 8 - 3.8-12.7 HG2 GLN 71 - HA LEU 368 far 2 99 3 - 5.2-13.6 QB PRO 40 - HA LEU 68 far 0 78 0 - 6.2-10.4 QB PRO 40 - HA LEU 368 far 0 78 0 - 6.2-15.8 HG2 GLN 64 - HA LEU 368 far 0 96 0 - 9.8-17.8 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 10.0-13.0 Violated in 2 structures by 0.02 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 68 - HB3 LEU 368 far 5 100 5 - 1.9-10.3 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 5.7-11.3 HG LEU 65 - HB3 LEU 368 far 0 99 0 - 7.0-13.7 Violated in 0 structures by 0.00 A. Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 68 - HB3 LEU 368 far 5 100 5 - 1.6-10.5 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 5 assignments used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 HB2 LEU 68 - HB3 LEU 368 far 2 98 3 - 3.6-12.7 HG3 GLU 41 - HB3 LEU 68 far 0 76 0 - 5.4-12.3 HG3 GLU 41 - HB3 LEU 368 far 0 76 0 - 8.0-19.9 HG3 MET 83 - HB3 LEU 368 far 0 78 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 2492 from c13no.peaks (2.04, 1.51, 43.23 ppm; 4.07 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 68 - HB3 LEU 368 far 5 100 5 - 3.2-11.8 HB2 GLU 41 - HB3 LEU 68 far 0 96 0 - 5.5-12.2 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 8.4-14.8 HB2 GLU 41 - HB3 LEU 368 far 0 96 0 - 8.4-19.5 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 9 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 14 92 15 - 3.2-7.5 HB3 LEU 68 - HB2 LEU 368 far 2 100 3 - 3.6-12.7 HG3 ARG 70 - HB2 LEU 368 far 2 97 3 - 3.0-14.8 HB2 ARG 44 - HB2 LEU 368 far 2 92 3 - 3.2-13.6 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 6.1-10.2 HB3 LYS 80 - HB2 LEU 368 far 0 85 0 - 9.8-23.2 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 11 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 ARG 44 - HA LEU 368 far 6 83 8 - 3.6-15.0 HG3 ARG 70 - HA LEU 368 far 5 99 5 - 3.8-13.7 HB2 ARG 44 - HA LEU 68 far 4 83 5 - 1.0-9.9 HB3 LEU 68 - HA LEU 368 far 2 99 3 - 1.3-12.4 HG3 ARG 70 - HA LEU 68 far 2 99 3 - 4.0-8.6 HB3 LYS 80 - HA LEU 368 far 0 73 0 - 7.9-21.6 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.7-12.0 QB ALA 63 - HA LEU 368 far 0 65 0 - 9.0-16.3 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 4.99 A): 1 out of 9 assignments used, quality = 0.86: HB3 PHE 47 + QD1 LEU 68 OK 86 89 98 100 1.5-4.1 2.4/2511=92, 3.0/1975=83, 2508/2.1=82, 1.8/2484=73...(15) HD3 ARG 66 - QD1 LEU 368 poor 19 93 20 - 1.8-14.0 HB2 CYS 49 - QD1 LEU 68 far 6 60 10 - 4.3-8.4 HB2 CYS 49 - QD1 LEU 368 far 2 60 3 - 3.4-11.6 HB3 PHE 47 - QD1 LEU 368 lone 1 89 28 3 2.0-8.7 1809/2497=2 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 5.3-10.2 HB3 PHE 92 - QD1 LEU 368 far 0 100 0 - 7.6-12.0 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 8.9-12.9 HE2 LYS 80 - QD1 LEU 368 far 0 60 0 - 9.9-20.1 Violated in 2 structures by 0.02 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 1 out of 8 assignments used, quality = 0.83: HA ARG 44 + QD1 LEU 68 OK 83 93 93 96 1.5-5.3 2507/2.1=48, 3.6/2513=46, 1846/2512=39, 1152/3.1=25...(10) HA ARG 44 - QD1 LEU 368 poor 7 93 25 31 2.2-9.2 2452/7.6=23, 5.2/2498=7, 3.6/2513=3, 3.0/2502=1 HG2 GLN 71 - QD1 LEU 68 far 5 95 5 - 3.9-8.8 HG2 GLN 64 - QD1 LEU 368 far 0 99 0 - 5.6-14.7 HG2 GLN 71 - QD1 LEU 368 far 0 95 0 - 6.0-14.2 HG2 GLN 64 - QD1 LEU 68 far 0 99 0 - 6.6-9.4 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 6.6-9.9 QB PRO 40 - QD1 LEU 368 far 0 89 0 - 6.7-13.1 Violated in 2 structures by 0.05 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 5.50 A increased from 4.82 A): 3 out of 7 assignments used, quality = 0.80: HD3 ARG 44 + QD1 LEU 68 OK 53 99 65 82 2.6-7.3 5.2/2497=52, 6.2/2513=39, 1799/3.1=22, ~1823=11...(8) HB2 CYS 69 + QD1 LEU 68 OK 45 95 48 100 2.6-7.3 1.8/2499=94, 4.0/2515=72, 5.9/195=56, 6.8=52...(10) HD3 ARG 44 + QD1 LEU 368 OK 22 99 48 46 1.5-8.4 1820/7.6=31, 1799/3.1=9, ~2535=5, 5.2/2497=5...(6) HB2 CYS 69 - QD1 LEU 368 far 12 95 13 - 2.9-10.2 HB3 PHE 50 - QD1 LEU 68 far 8 100 8 - 5.5-7.3 HB3 PHE 50 - QD1 LEU 368 far 3 100 3 - 5.3-10.3 HB3 ASP 37 - QD1 LEU 68 far 0 71 0 - 8.4-16.0 Violated in 1 structures by 0.02 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 1 out of 6 assignments used, quality = 0.21: HB3 CYS 69 + QD1 LEU 68 OK 21 97 23 95 2.8-7.3 4.0/2515=57, 5.9/195=42, 6.6/971=35, 6.8=34...(10) QB GLU 90 - QD1 LEU 68 far 5 65 8 - 4.0-12.0 HB3 CYS 69 - QD1 LEU 368 far 5 97 5 - 3.7-9.6 QB GLU 90 - QD1 LEU 368 far 3 65 5 - 4.4-10.2 HG3 GLN 64 - QD1 LEU 368 far 0 90 0 - 5.4-14.1 HG3 GLN 64 - QD1 LEU 68 far 0 90 0 - 5.5-8.6 Violated in 17 structures by 1.47 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 5 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-3.2 3.1=100 HB2 LEU 68 - QD1 LEU 368 far 5 98 5 - 2.2-11.5 HG3 GLU 41 - QD1 LEU 68 far 0 76 0 - 3.9-11.3 HG3 GLU 41 - QD1 LEU 368 far 0 76 0 - 4.9-15.9 QG GLU 53 - QD1 LEU 368 far 0 85 0 - 9.5-15.9 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 8 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 68 - QD1 LEU 368 far 3 100 3 - 2.6-9.3 HB2 GLU 41 - QD1 LEU 68 far 0 96 0 - 5.3-10.9 HB2 GLU 41 - QD1 LEU 368 far 0 96 0 - 5.8-15.1 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 8.1-11.8 HB2 GLU 81 - QD1 LEU 68 far 0 68 0 - 9.3-18.7 QG PRO 38 - QD1 LEU 368 far 0 99 0 - 9.6-15.6 HB2 GLU 81 - QD1 LEU 368 far 0 68 0 - 9.6-18.7 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 12 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-3.2 3.1=100 HB2 ARG 44 - QD1 LEU 68 poor 19 83 23 - 1.5-6.2 HB3 LEU 68 - QD1 LEU 368 far 5 99 5 - 1.6-10.5 HB2 ARG 44 - QD1 LEU 368 lone 2 83 28 8 1.5-10.0 3.6/2498=5, 3.0/2497=3 HG3 ARG 70 - QD1 LEU 368 far 0 99 0 - 4.3-14.1 QB ALA 63 - QD1 LEU 368 far 0 65 0 - 5.0-13.7 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 5.8-9.7 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 6.2-9.5 HB3 LYS 80 - QD1 LEU 368 far 0 73 0 - 7.7-19.7 HB3 LYS 80 - QD1 LEU 68 far 0 73 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 2503 from c13no.peaks (1.52, 0.97, 22.78 ppm; 3.41 A): 1 out of 9 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 ARG 44 - QD2 LEU 368 far 11 92 13 - 1.7-12.1 HB2 ARG 44 - QD2 LEU 68 far 9 92 10 - 1.7-6.1 HB3 LEU 68 - QD2 LEU 368 far 5 100 5 - 1.9-10.3 HG3 ARG 70 - QD2 LEU 368 far 5 97 5 - 1.9-13.4 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 4.8-9.4 HB3 LYS 80 - QD2 LEU 368 far 0 85 0 - 8.9-21.2 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.60 A increased from 3.39 A): 1 out of 14 assignments used, quality = 0.79: QB ALA 43 + QD2 LEU 68 OK 79 87 98 93 1.7-3.6 1633=68, 2.1/1582=51, 1528/2.1=25, 4.8/2507=19...(9) QG ARG 66 - QD2 LEU 368 far 8 100 8 - 2.6-12.4 QB ALA 43 - QD2 LEU 368 far 4 87 5 - 2.6-10.0 HG LEU 45 - QD2 LEU 68 far 2 73 3 - 3.5-8.2 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 3.7-8.4 QG ARG 48 - QD2 LEU 368 far 0 65 0 - 5.1-12.5 QG ARG 66 - QD2 LEU 68 far 0 100 0 - 6.4-9.2 HG LEU 45 - QD2 LEU 368 far 0 73 0 - 6.7-15.7 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 8.1-12.9 QG ARG 74 - QD2 LEU 368 far 0 100 0 - 8.7-12.9 QB ALA 95 - QD2 LEU 368 far 0 81 0 - 8.7-11.2 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 9.2-12.5 Violated in 1 structures by 0.05 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 0 out of 9 assignments used, quality = 0.00: QB ARG 46 - QD2 LEU 68 poor 16 71 33 69 1.6-6.2 2.2/2483=24, 3.4/668=19, 4.0/2533=19, 5.3/2487=13...(8) QB ARG 70 - QD2 LEU 368 far 0 60 0 - 3.4-11.0 QB ARG 46 - QD2 LEU 368 far 0 71 0 - 4.9-11.2 HB2 LEU 65 - QD2 LEU 368 far 0 100 0 - 5.1-12.4 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.4-8.0 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 5.9-9.8 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 9.2-12.9 HB2 ARG 74 - QD2 LEU 368 far 0 63 0 - 9.3-15.5 HB3 GLU 81 - QD2 LEU 368 far 0 97 0 - 9.7-18.6 Violated in 9 structures by 0.75 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 13 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 QB GLN 71 - QD2 LEU 68 poor 17 68 25 - 2.3-6.2 HB2 LEU 68 - QD2 LEU 368 far 5 100 5 - 1.6-11.2 HG3 GLU 41 - QD2 LEU 68 far 2 63 3 - 3.0-10.7 QB GLN 71 - QD2 LEU 368 far 0 68 0 - 4.0-11.2 QG GLU 90 - QD2 LEU 368 far 0 65 0 - 4.2-13.4 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 4.4-12.9 HB3 GLN 64 - QD2 LEU 68 far 0 68 0 - 4.6-10.8 HG3 GLU 41 - QD2 LEU 368 far 0 63 0 - 4.7-17.1 HB3 GLN 64 - QD2 LEU 368 far 0 68 0 - 5.3-15.1 HG3 MET 83 - QD2 LEU 368 far 0 89 0 - 9.1-15.9 HG3 MET 83 - QD2 LEU 68 far 0 89 0 - 9.4-14.7 HB VAL 77 - QD2 LEU 368 far 0 71 0 - 9.6-16.9 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 6 assignments used, quality = 0.67: HA ARG 44 + QD2 LEU 68 OK 56 60 100 93 1.6-3.9 2497/2.1=49, 4.8/2504=48, 5.4/1582=37, 6.9/2532=22...(9) HG2 GLN 71 + QD2 LEU 68 OK 25 100 33 78 1.7-7.5 3.5/281=47, 3.5/282=42, 2488/196=27 HA ARG 44 - QD2 LEU 368 far 9 60 15 - 2.7-10.3 HG2 GLN 71 - QD2 LEU 368 far 2 100 3 - 3.8-13.5 HG2 GLN 64 - QD2 LEU 368 far 0 78 0 - 6.8-16.7 HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 6.9-11.6 Violated in 0 structures by 0.00 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 9 assignments used, quality = 0.61: HB3 PHE 47 + QD2 LEU 68 OK 61 65 93 100 1.7-4.0 2.4/305=83, 2496/2.1=58, ~306=54, 3.0/2487=53...(17) HD3 ARG 66 - QD2 LEU 368 far 9 73 13 - 2.1-15.7 HB3 PHE 47 - QD2 LEU 368 far 5 65 8 - 3.3-9.7 HD2 ARG 66 - QD2 LEU 368 far 5 65 8 - 3.3-15.2 HB2 CYS 49 - QD2 LEU 68 far 0 85 0 - 4.7-8.8 HB2 CYS 49 - QD2 LEU 368 far 0 85 0 - 4.7-12.2 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 6.1-11.2 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 7.0-10.8 HB3 PHE 92 - QD2 LEU 368 far 0 97 0 - 9.8-13.6 Violated in 3 structures by 0.06 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 0 out of 5 assignments used, quality = 0.00: H PHE 50 + QD1 LEU 368 far 2 83 3 - 4.5-10.9 H PHE 50 + QD1 LEU 68 far 0 83 0 - 5.6-7.3 QD PHE 92 + QD1 LEU 368 far 0 100 0 - 8.1-11.8 H LEU 96 + QD1 LEU 368 far 0 83 0 - 9.3-15.5 QD PHE 92 + QD1 LEU 68 far 0 100 0 - 9.4-12.1 Violated in 19 structures by 1.60 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 50 + QD1 LEU 368 far 0 100 0 - 6.1-10.4 QD PHE 50 + QD1 LEU 68 far 0 100 0 - 6.2-8.1 HD2 HIS 51 + QD1 LEU 368 far 0 87 0 - 7.6-14.9 HD2 HIS 51 + QD1 LEU 68 far 0 87 0 - 8.8-11.6 Violated in 20 structures by 3.21 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.65: QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 1.5-3.6 306=51, 305/2.1=48, 2.4/2484=48, 3.7/1975=48...(14) QD PHE 47 - QD1 LEU 368 poor 13 65 20 - 1.5-6.7 QE PHE 50 - QD1 LEU 68 far 0 83 0 - 7.6-9.7 QE PHE 50 - QD1 LEU 368 far 0 83 0 - 7.7-11.8 Violated in 1 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.86: H PHE 47 + QD1 LEU 68 OK 86 99 88 100 1.7-4.9 3.0/1975=77, 4.6/2511=56, 675/2496=51, 4.1/2484=46...(9) H PHE 47 - QD1 LEU 368 far 12 99 13 - 3.9-10.4 HE21 GLN 64 - QD1 LEU 368 far 0 99 0 - 7.4-15.9 HE21 GLN 64 - QD1 LEU 68 far 0 99 0 - 7.9-10.7 Violated in 4 structures by 0.03 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.50 A increased from 5.34 A): 1 out of 8 assignments used, quality = 0.57: H LEU 45 + QD1 LEU 68 OK 57 99 63 93 3.6-6.4 3.6/2497=69, 7.4/2512=35, 8.6/1975=26, 8.9/2496=23...(7) H LEU 45 - QD1 LEU 368 lone 3 99 23 15 4.6-11.5 6.2/2498=8, 3.6/2497=6, 4.6/2502=1 H GLN 64 - QD1 LEU 368 far 2 97 3 - 5.1-13.6 H GLN 64 - QD1 LEU 68 far 0 97 0 - 6.2-9.0 H LEU 93 - QD1 LEU 368 far 0 92 0 - 8.1-13.5 H LEU 62 - QD1 LEU 368 far 0 100 0 - 8.8-13.3 H LEU 62 - QD1 LEU 68 far 0 100 0 - 8.9-11.8 H LEU 93 - QD1 LEU 68 far 0 92 0 - 9.1-14.6 Violated in 8 structures by 0.21 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 1.4-3.9 971=93, 2528/2.1=72, 2534/2.1=71, 2.9/195=69...(14) H LEU 68 - QD1 LEU 368 far 12 93 13 - 3.1-11.4 H LEU 89 - QD1 LEU 368 far 0 85 0 - 6.8-13.3 H LEU 89 - QD1 LEU 68 far 0 85 0 - 7.4-12.2 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.56 A increased from 4.05 A): 1 out of 3 assignments used, quality = 0.88: H CYS 69 + QD1 LEU 68 OK 88 98 90 100 1.6-5.4 4.7=90, 2535/2.1=76, 959/971=72, 3.6/195=67...(14) H CYS 69 - QD1 LEU 368 far 5 98 5 - 2.6-10.1 H GLY 39 - QD1 LEU 68 far 0 85 0 - 9.1-13.0 Violated in 3 structures by 0.07 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 5.01 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.65: H GLN 71 + HA LEU 68 OK 65 100 88 74 2.7-5.6 271/2488=36, 222/6.9=35, 276/8.0=24, 3.1/193=16 H GLN 71 - HA LEU 368 far 2 100 3 - 4.8-11.3 Violated in 3 structures by 0.07 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.4-2.9 2.9=100 H LEU 68 - HA LEU 368 far 2 99 3 - 3.2-10.9 H LEU 89 - HA LEU 368 far 0 95 0 - 8.8-16.7 Violated in 0 structures by 0.00 A. Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.0-3.5 3.6=100 H CYS 69 - HA LEU 368 far 5 100 5 - 1.2-10.4 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 5.50 A increased from 4.79 A): 1 out of 2 assignments used, quality = 0.80: QD PHE 47 + HB2 LEU 68 OK 80 100 80 100 1.5-6.3 301=99, 2523/1.8=96, 306/3.1=93, 305/3.1=93...(13) QD PHE 47 - HB2 LEU 368 poor 20 100 20 - 1.9-9.7 Violated in 6 structures by 0.12 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 1 out of 8 assignments used, quality = 0.22: QE PHE 47 + HB2 LEU 68 OK 22 97 23 100 2.8-8.4 2.2/301=97, ~2523=64, ~306=58, ~305=58...(8) HZ2 TRP 72 - HB2 LEU 368 poor 20 99 20 - 4.2-12.8 QE PHE 47 - HB2 LEU 368 poor 19 97 20 - 2.3-10.6 HZ2 TRP 72 - HB2 LEU 68 poor 17 99 23 75 4.1-8.7 2538/6.1=32, 188/6.0=32, 186/6.0=30, ~256=16 H GLU 67 - HB2 LEU 68 poor 12 60 20 - 3.9-6.5 H GLU 67 - HB2 LEU 368 far 6 60 10 - 4.5-12.9 H TRP 72 - HB2 LEU 68 far 5 95 5 - 4.5-10.0 H TRP 72 - HB2 LEU 368 far 0 95 0 - 7.9-12.4 Violated in 17 structures by 1.53 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.1-3.6 3.7=100 H LEU 68 - HB2 LEU 368 far 2 99 3 - 4.3-12.9 H LEU 89 - HB2 LEU 368 far 0 95 0 - 7.2-15.8 H LEU 89 - HB2 LEU 68 far 0 95 0 - 8.8-15.1 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 2.1-4.4 4.1=100 H CYS 69 - HB2 LEU 368 far 2 100 3 - 2.9-11.4 H GLY 39 - HB2 LEU 68 far 0 99 0 - 9.5-16.2 Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.55: QD PHE 47 + HB3 LEU 68 OK 55 100 55 100 1.4-6.4 301/1.8=96, 306/3.1=79, 305/3.1=79, 96/4.1=61...(12) QD PHE 47 - HB3 LEU 368 far 7 100 8 - 2.0-9.5 Violated in 9 structures by 0.63 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 2 out of 6 assignments used, quality = 0.51: QE PHE 47 + HB3 LEU 68 OK 38 90 43 100 2.3-8.5 2.2/2523=84, ~301=77, ~306=58, ~305=57...(10) HZ2 TRP 72 + HB3 LEU 368 OK 21 96 23 95 3.4-14.5 2531/3.1=69, 139/3.0=67, 138/6.2=38, 188/7.2=8...(8) HZ2 TRP 72 - HB3 LEU 68 far 10 96 10 - 4.7-8.9 H TRP 72 - HB3 LEU 68 far 2 99 3 - 5.1-9.6 QE PHE 47 - HB3 LEU 368 lone 0 90 23 1 3.1-10.8 H TRP 72 - HB3 LEU 368 far 0 99 0 - 6.4-12.3 Violated in 7 structures by 0.24 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.1-3.6 3.7=100 H LEU 68 - HB3 LEU 368 far 5 93 5 - 3.4-12.0 H LEU 89 - HB3 LEU 368 far 0 85 0 - 6.4-17.2 H LEU 89 - HB3 LEU 68 far 0 85 0 - 8.1-15.5 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 = 0.97: H CYS 69 + HB3 LEU 68 OK 97 100 98 100 1.7-4.5 4.1=100 H CYS 69 - HB3 LEU 368 far 5 100 5 - 1.9-10.8 H GLY 39 - HB3 LEU 68 far 0 95 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.50 A increased from 5.32 A): 2 out of 10 assignments used, quality = 0.54: H GLU 67 + HG LEU 68 OK 35 99 35 100 3.7-7.3 956/2.1=94, 217/2528=80, ~2463=52, ~2464=43...(10) QE PHE 47 + HG LEU 68 OK 29 83 35 100 3.0-7.0 ~306=79, ~305=79, ~2511=77, ~301=67...(9) HZ2 TRP 72 - HG LEU 368 far 11 74 15 - 3.6-13.3 HZ2 TRP 72 - HG LEU 68 far 6 74 8 - 5.0-10.2 HH2 TRP 72 - HG LEU 368 far 5 96 5 - 5.1-14.3 H GLU 67 - HG LEU 368 lone 4 99 25 17 3.5-13.3 ~2463=9, ~2464=8 QE PHE 47 - HG LEU 368 lone 1 83 30 3 3.1-8.4 2468/8.8=1 HH2 TRP 72 - HG LEU 68 far 0 96 0 - 6.0-12.0 HH2 TRP 72 - QG PRO 338 far 0 97 0 - 9.0-21.1 HZ2 TRP 72 - QG PRO 338 far 0 76 0 - 9.7-20.3 Violated in 2 structures by 0.05 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.28 A increased from 4.03 A): 1 out of 4 assignments used, quality = 0.79: H LEU 68 + HG LEU 68 OK 79 83 95 100 1.6-4.4 2514/2.1=72, 2534/2.1=71, 5.0=64, ~196=43...(11) H LEU 68 - HG LEU 368 far 4 83 5 - 3.7-12.1 H SER 79 - QG PRO 338 far 0 98 0 - 8.9-24.4 H LEU 89 - HG LEU 368 far 0 71 0 - 9.1-15.1 Violated in 1 structures by 0.01 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 2 out of 3 assignments used, quality = 0.87: H GLY 39 + QG PRO 38 OK 82 85 100 97 1.9-2.9 640/2.0=67, 4.8=55, 646/1526=32, 645/2.2=23...(8) H CYS 69 + HG LEU 68 OK 28 97 30 96 2.0-5.3 2535/2.1=61, 2515/2.1=54, 959/2528=40, 5.6=34...(10) H CYS 69 - HG LEU 368 far 2 97 3 - 3.2-10.8 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 5.11 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 47 + QD2 LEU 68 OK 95 100 95 100 2.1-5.2 305=100, 306/2.1=98, 301/3.1=88, 2.4/2508=85...(18) QD PHE 47 - QD2 LEU 368 far 17 100 18 - 3.6-7.6 Violated in 3 structures by 0.03 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 0 out of 8 assignments used, quality = 0.00: H GLU 67 - QD2 LEU 68 poor 19 76 25 - 4.1-6.6 HZ2 TRP 72 - QD2 LEU 368 poor 15 100 20 76 3.1-12.7 139/196=48, 138/6.4=27, 2524/3.1=16, 199/5.1=7...(8) QE PHE 47 - QD2 LEU 68 far 5 100 5 - 3.9-6.9 QE PHE 47 - QD2 LEU 368 far 5 100 5 - 4.1-8.1 H GLU 67 - QD2 LEU 368 far 4 76 5 - 2.6-11.7 HZ2 TRP 72 - QD2 LEU 68 far 3 100 3 - 3.9-8.8 H TRP 72 - QD2 LEU 68 far 0 85 0 - 4.9-8.2 H TRP 72 - QD2 LEU 368 far 0 85 0 - 5.7-11.5 Violated in 6 structures by 0.14 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 5.01 A increased from 4.72 A): 1 out of 4 assignments used, quality = 0.80: H ARG 46 + QD2 LEU 68 OK 80 89 90 100 2.7-5.2 3.4/2505=92, 668=84, 397/2533=60, 662/2508=43...(11) H ARG 46 - QD2 LEU 368 far 0 89 0 - 6.2-13.0 H LEU 87 - QD2 LEU 368 far 0 98 0 - 6.5-13.9 H LEU 87 - QD2 LEU 68 far 0 98 0 - 7.9-13.2 Violated in 1 structures by 0.01 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.86: H PHE 47 + QD2 LEU 68 OK 86 90 95 100 1.7-4.9 4.0/2505=78, 3.0/2487=60, 4.6/305=59, 4.1/2508=57...(11) H PHE 47 - QD2 LEU 368 far 0 90 0 - 5.1-11.2 HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 8.0-13.1 HE21 GLN 64 - QD2 LEU 368 far 0 87 0 - 8.3-18.0 H ALA 95 - QD2 LEU 368 far 0 83 0 - 9.6-15.4 Violated in 1 structures by 0.01 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 4.34 A increased from 3.86 A): 1 out of 4 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 1.6-4.3 4.5=87, 2.9/196=75, 2514/2.1=74, 2528/2.1=74...(11) H LEU 68 - QD2 LEU 368 far 8 85 10 - 3.8-11.4 H LEU 89 - QD2 LEU 368 far 0 73 0 - 7.1-13.8 H LEU 89 - QD2 LEU 68 far 0 73 0 - 9.5-13.8 Violated in 2 structures by 0.01 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.20: H CYS 69 + QD2 LEU 68 OK 20 83 25 99 2.0-4.9 4.7=53, 3.6/196=53, 2515/2.1=49, 96/305=44...(14) HE ARG 44 - QD2 LEU 68 far 4 73 5 - 3.4-8.2 H CYS 69 - QD2 LEU 368 far 2 83 3 - 1.3-10.1 HE ARG 44 - QD2 LEU 368 lone 2 73 33 7 1.6-11.3 ~2498=4, ~1799=2 H LEU 65 - QD2 LEU 368 far 0 83 0 - 5.8-13.8 H LEU 65 - QD2 LEU 68 far 0 83 0 - 6.0-9.4 Violated in 18 structures by 0.65 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 0 out of 4 assignments used, quality = 0.00: HB2 TRP 72 + HA CYS 69 far 2 81 3 - 3.2-7.2 HB2 PHE 47 + HA CYS 69 far 0 65 0 - 4.8-9.3 HB2 TRP 72 + HA CYS 369 far 0 81 0 - 5.6-11.2 HB2 PHE 47 + HA CYS 369 far 0 65 0 - 6.5-11.4 Violated in 19 structures by 1.06 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 5.32 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.51: HD1 TRP 72 + HA CYS 69 OK 51 63 88 92 2.6-5.3 5.1/123=61, 5.0/2538=43, 6.6/213=37, 8.6/2556=23...(6) HD1 TRP 72 - HA CYS 369 far 2 63 3 - 3.4-9.7 Violated in 6 structures by 0.09 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 1 out of 8 assignments used, quality = 0.91: HZ2 TRP 72 + HA CYS 69 OK 91 99 95 97 1.4-4.4 4.3/213=44, 186/3.0=43, 188/3.0=43, 5.0/123=42...(12) HZ2 TRP 72 - HA CYS 369 poor 17 99 23 77 2.6-9.3 139/5.3=32, 2531/5.9=30, 195/3.6=15, 188/3.0=14...(10) H TRP 72 - HA CYS 69 poor 17 95 25 72 3.9-5.9 5.7/123=34, 5.4/2537=29, 193/6.9=24, 7.1/2556=21 H GLU 67 - HA CYS 369 far 6 60 10 - 3.7-11.6 QE PHE 47 - HA CYS 69 far 0 97 0 - 4.6-7.8 H GLU 67 - HA CYS 69 far 0 60 0 - 4.7-7.0 H TRP 72 - HA CYS 369 far 0 95 0 - 5.4-10.6 QE PHE 47 - HA CYS 369 far 0 97 0 - 5.7-9.0 Violated in 3 structures by 0.11 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 1 out of 6 assignments used, quality = 0.78: H ARG 70 + HA CYS 69 OK 78 78 100 100 2.3-3.6 3.5=100 H LEU 73 - HA CYS 69 far 12 99 13 - 3.9-7.5 H ARG 70 - HA CYS 369 lone 2 78 43 7 1.8-8.6 2551/3.0=2, 2544/3.0=2, 4.7/208=1, 988=1 H GLU 41 - HA CYS 69 far 0 81 0 - 6.1-10.5 H LEU 73 - HA CYS 369 far 0 99 0 - 6.2-10.2 H GLU 41 - HA CYS 369 far 0 81 0 - 8.8-14.3 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 2.5-2.9 2.9=100 H CYS 69 - HA CYS 369 far 5 97 5 - 3.1-9.7 H LEU 65 - HA CYS 369 far 0 57 0 - 7.7-14.3 H LEU 65 - HA CYS 69 far 0 57 0 - 8.1-10.8 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 10 assignments used, quality = 0.78: HA ARG 66 + HB3 CYS 69 OK 78 99 88 90 2.0-5.0 2546/1.8=71, 8158/986=54, 184/3.0=9, 2446/6.6=8 HA ARG 66 - HB3 CYS 369 lone 1 99 30 2 3.1-8.7 2546/1.8=1 HA GLU 81 - HB3 CYS 369 far 0 65 0 - 7.1-13.1 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 7.3-12.6 HA LYS 80 - HB3 CYS 369 far 0 90 0 - 7.4-14.8 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 7.6-14.2 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 7.8-12.9 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 8.2-12.0 HA LEU 62 - HB3 CYS 369 far 0 71 0 - 8.5-13.1 HD3 PRO 112 - HB3 CYS 369 far 0 100 0 - 9.2-17.0 Violated in 3 structures by 0.10 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + HB3 CYS 69 far 11 92 13 - 3.8-7.6 QD PHE 47 + HB3 CYS 369 far 0 92 0 - 5.4-9.4 Violated in 19 structures by 1.17 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 1.3-3.5 4.7=94, 2551/1.8=76, 194/986=58, 992/2557=40...(9) H ARG 70 - HB3 CYS 369 lone 6 100 38 17 2.5-8.6 195/188=8, 2551/1.8=4, 3.5/208=2, 195/2549=2 H GLU 41 - HB3 CYS 69 far 0 99 0 - 8.2-13.0 H GLU 41 - HB3 CYS 369 far 0 99 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.1-3.7 986=99, 984/1.8=79, 198/4.7=37, 8158/2541=31...(9) H CYS 69 - HB3 CYS 369 far 10 100 10 - 2.9-9.4 Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 1 out of 11 assignments used, quality = 0.91: HA ARG 66 + HB2 CYS 69 OK 91 99 95 96 1.7-4.9 2541/1.8=85, 8158/4.0=59, 3.6/2550=16, 184/3.0=10...(6) HA ARG 66 - HB2 CYS 369 lone 2 99 45 4 1.4-8.4 2438/200=2 HA GLU 81 - HB2 CYS 369 far 0 65 0 - 7.5-14.3 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 7.6-11.4 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 7.7-13.5 HA LYS 80 - HB2 CYS 369 far 0 90 0 - 7.8-16.1 HA LEU 62 - HB2 CYS 369 far 0 71 0 - 8.0-12.8 HA LYS 80 - HB2 CYS 69 far 0 90 0 - 9.0-14.7 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 9.3-11.9 HA ARG 48 - HB2 CYS 369 far 0 63 0 - 9.3-13.5 HD3 PRO 112 - HB2 CYS 369 far 0 100 0 - 9.9-17.1 Violated in 2 structures by 0.05 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 5.50 A increased from 4.95 A): 1 out of 2 assignments used, quality = 0.34: QD PHE 47 + HB2 CYS 69 OK 34 99 35 98 3.5-7.2 96/4.0=77, 301/6.0=55, 2523/6.0=47, 306/6.8=44...(6) QD PHE 47 - HB2 CYS 369 far 15 99 15 - 4.2-9.2 Violated in 17 structures by 0.43 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 3 out of 8 assignments used, quality = 0.91: HH2 TRP 72 + HB3 CYS 69 OK 66 96 73 95 1.7-5.8 200/1.8=50, ~213=42, ~186=37, 2.5/188=36...(9) HZ2 TRP 72 + HB3 CYS 69 OK 64 81 88 90 1.0-4.9 186/1.8=47, 188=41, ~200=35, 2538/3.0=21...(8) H GLU 67 + HB3 CYS 69 OK 24 100 25 95 3.6-5.8 3.6/2541=58, 199/986=46, 217/6.6=33, 956/6.8=28...(8) HZ2 TRP 72 - HB3 CYS 369 poor 19 81 35 66 1.7-9.2 139/6.2=25, 195/4.7=18, 188=14, 199/986=12...(8) HH2 TRP 72 - HB3 CYS 369 poor 18 96 40 48 1.8-9.2 200/1.8=17, 2.5/188=12, 195/4.7=11, ~186=7...(8) H GLU 67 - HB3 CYS 369 far 12 100 13 - 4.2-10.0 QE PHE 47 - HB3 CYS 69 far 7 89 8 - 2.7-8.0 QE PHE 47 - HB3 CYS 369 far 0 89 0 - 5.3-8.6 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 4 out of 8 assignments used, quality = 0.97: HH2 TRP 72 + HB2 CYS 69 OK 73 96 78 99 1.7-5.7 200=58, 2.5/186=52, ~213=43, ~188=39...(10) HZ2 TRP 72 + HB2 CYS 69 OK 68 81 90 94 1.3-4.5 186=51, 188/1.8=48, 2.5/200=48, 2.8/253=24...(8) H GLU 67 + HB2 CYS 69 OK 60 100 65 92 2.9-6.3 3.6/2546=55, 199/2552=44, 217/6.6=33, 956/6.8=28...(8) HH2 TRP 72 + HB2 CYS 369 OK 22 96 40 58 2.3-10.0 200=19, ~188=13, 195/4.7=11, 2.5/186=10...(8) HZ2 TRP 72 - HB2 CYS 369 poor 18 81 33 69 1.9-9.7 139/6.2=25, 195/4.7=19, 188/1.8=16, 2.5/200=16...(8) QE PHE 47 - HB2 CYS 69 poor 18 89 20 - 3.8-6.7 QE PHE 47 - HB2 CYS 369 far 4 89 5 - 4.1-8.2 H GLU 67 - HB2 CYS 369 lone 1 100 25 3 3.1-10.3 2527/7.0=1, 3.6/2546=1 Violated in 0 structures by 0.00 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.94: H ARG 70 + HB2 CYS 69 OK 94 100 95 99 2.3-3.9 4.7=84, 2544/1.8=68, 198/2552=52, 989/6.3=33...(10) H ARG 70 - HB2 CYS 369 poor 5 100 23 24 2.2-8.1 195/186=10, 195/200=6, 2544/1.8=4, 195/200=4 H LEU 73 - HB2 CYS 69 far 0 63 0 - 5.1-9.3 H LEU 73 - HB2 CYS 369 far 0 63 0 - 6.3-10.5 H GLU 41 - HB2 CYS 69 far 0 100 0 - 7.7-12.6 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.1-3.6 4.0=92, 986/1.8=85, 198/4.7=37, 8158/2546=28...(9) H CYS 69 - HB2 CYS 369 far 15 100 15 - 2.7-8.9 Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 0 out of 5 assignments used, quality = 0.00: HB3 TRP 72 + HA CYS 69 far 10 97 10 - 4.0-6.7 HB3 TRP 72 + HA CYS 369 far 2 97 3 - 4.5-11.1 HB2 ASP 37 + HA CYS 69 far 0 85 0 - 9.5-17.4 HD3 ARG 78 + HA CYS 69 far 0 100 0 - 9.6-18.8 HD3 ARG 78 + HA CYS 369 far 0 100 0 - 9.7-18.2 Violated in 18 structures by 0.67 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.50 A increased from 5.30 A): 1 out of 4 assignments used, quality = 0.52: ?HB3 LEU 73 + HA CYS 69 OK 52 99 53 100 3.8-7.0 2557/3.0=99, 992/3.5=86 QG2 VAL 88 - HA CYS 369 far 17 100 18 - 2.9-10.8 ?HB3 LEU 73 - HA CYS 369 far 17 99 18 - 5.1-9.0 QG2 VAL 88 - HA CYS 69 far 2 100 3 - 5.1-9.8 Violated in 7 structures by 0.30 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + HA CYS 69 far 7 100 8 - 3.8-7.0 QG1 VAL 88 + HA CYS 369 far 0 68 0 - 5.1-11.8 QG1 VAL 88 + HA CYS 69 far 0 68 0 - 5.9-10.1 Violated in 18 structures by 0.73 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 1 out of 10 assignments used, quality = 0.38: ?HB3 LEU 73 + HA CYS 69 OK 38 96 40 99 3.8-7.0 990/3.5=85, 209/123=57, 277/6.9=44, 2573/4.6=37...(6) QD1 LEU 87 - HA CYS 369 far 14 81 18 - 1.8-10.0 QD1 LEU 87 - HA CYS 69 far 14 81 18 - 3.4-8.5 QD1 LEU 84 - HA CYS 69 far 4 81 5 - 4.7-8.2 QD1 LEU 84 - HA CYS 369 far 2 81 3 - 4.9-9.9 QD1 LEU 65 - HA CYS 369 far 0 99 0 - 5.2-10.4 QD1 LEU 65 - HA CYS 69 far 0 99 0 - 6.0-9.7 QD2 LEU 89 - HA CYS 69 far 0 76 0 - 7.2-13.3 QD2 LEU 89 - HA CYS 369 far 0 76 0 - 8.1-14.9 Violated in 12 structures by 0.55 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.23: ?HB3 LEU 73 + HB3 CYS 69 OK 23 99 28 84 2.9-7.7 2554/3.0=65, 992/4.7=53 QG2 VAL 88 - HB3 CYS 369 far 17 100 18 - 1.4-9.2 ?HB3 LEU 73 - HB3 CYS 369 far 10 99 10 - 3.3-8.0 QG2 VAL 88 - HB3 CYS 69 far 7 100 8 - 3.4-8.2 Violated in 13 structures by 0.75 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HB3 CYS 69 poor 14 100 28 51 2.9-7.7 991/4.7=43, 1904/6.0=12, 1933/2560=2 ?HB3 LEU 73 - HB3 CYS 369 far 10 100 10 - 3.3-8.0 Violated in 10 structures by 0.40 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 5.50 A increased from 4.57 A): 3 out of 11 assignments used, quality = 0.87: ?HB3 LEU 73 + HB3 CYS 69 OK 59 95 63 100 2.9-7.7 990/4.7=92, 2556/3.0=85, 277/8.0=44, 2573/6.3=40 QD1 LEU 87 + HB3 CYS 69 OK 57 100 80 72 2.9-6.8 2563/1.8=66, 3095/2549=14, 3095/2549=3 QD1 LEU 84 + HB3 CYS 69 OK 22 100 33 69 4.7-7.7 2574/8.1=31, 2572/8.1=30, 2573/6.3=21, 1933/2559=19 QD1 LEU 87 - HB3 CYS 369 poor 20 100 58 34 2.6-8.0 2563/1.8=31, 3095/2549=4 QD1 LEU 65 - HB3 CYS 69 far 12 97 13 - 4.8-8.5 QD1 LEU 65 - HB3 CYS 369 far 10 97 10 - 4.0-9.4 ?HB3 LEU 73 - HB3 CYS 369 lone 5 95 30 17 3.3-8.0 990/2544=6, 2573/6.2=5, 277/7.8=3, 2556/208=2 QD1 LEU 84 - HB3 CYS 369 lone 2 100 35 5 3.8-8.0 ~3005=3 QD2 LEU 89 - HB3 CYS 369 far 0 99 0 - 6.7-13.8 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 7.5-12.2 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 88 + HB2 CYS 369 far 17 100 18 - 2.3-9.0 QG2 VAL 88 + HB2 CYS 69 far 7 100 8 - 4.1-8.0 Violated in 11 structures by 0.35 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - HB3 CYS 69 poor 13 100 28 48 2.9-7.7 991/4.7=42, 1904/6.0=9 ?HB3 LEU 73 - HB3 CYS 369 far 10 100 10 - 3.3-8.0 QG1 VAL 88 - HB3 CYS 369 far 9 68 13 - 3.6-9.6 QG1 VAL 88 - HB3 CYS 69 far 2 68 3 - 4.1-9.1 Violated in 6 structures by 0.15 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 0 out of 12 assignments used, quality = 0.00: QD1 LEU 87 - HB2 CYS 69 poor 12 100 30 39 1.8-7.4 2560/1.8=19, 3095/200=19, 3095/186=4, 3095/200=3 QD1 LEU 65 - HB2 CYS 369 far 7 97 8 - 3.4-8.6 ?HB3 LEU 73 - HB2 CYS 69 far 7 95 8 - 4.3-8.0 QD1 LEU 87 - HB2 CYS 369 poor 5 100 25 21 1.3-8.3 3095/200=9, 2560/1.8=7, 3095/200=6, 3117/3005=1 QD1 LEU 84 - HB2 CYS 369 far 2 100 3 - 4.4-8.8 QD1 LEU 65 - HB2 CYS 69 far 2 97 3 - 4.2-7.8 QD1 LEU 84 - HB2 CYS 69 far 0 100 0 - 4.7-7.9 QD2 LEU 89 - HB2 CYS 369 far 0 99 0 - 6.4-13.3 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 7.2-11.5 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 8.7-13.1 QD2 LEU 45 - HB2 CYS 369 far 0 93 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 88 + HB2 CYS 369 far 9 68 13 - 3.1-9.5 ?HB3 LEU 73 + HB2 CYS 69 far 2 100 3 - 4.3-8.0 QG1 VAL 88 + HB2 CYS 69 far 2 68 3 - 4.0-8.6 Violated in 14 structures by 0.31 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 1.8-4.8 5.2=100 HA ARG 70 - HD3 ARG 370 lone 3 99 30 10 3.0-8.8 3.0/2597=2, 1188=2, 2589/2.9=1, 215/3.2=1 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 11 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 70 - HD3 ARG 370 far 13 100 13 - 1.8-11.6 ?HB3 LEU 73 - HD3 ARG 370 far 3 59 5 - 2.7-8.2 HB3 LEU 68 - HD3 ARG 370 far 2 95 3 - 3.3-12.4 HB2 ARG 44 - HD3 ARG 370 far 0 68 0 - 4.5-13.8 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 4.8-9.8 HB2 ARG 44 - HD3 ARG 70 far 0 68 0 - 5.1-13.0 QB ALA 63 - HD3 ARG 370 far 0 81 0 - 6.2-15.9 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 7.8-13.3 HB3 ARG 78 - HD3 ARG 370 far 0 100 0 - 9.3-16.5 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 1 out of 12 assignments used, quality = 0.22: QD1 LEU 84 + HD3 ARG 70 OK 22 100 23 97 3.3-8.9 2574/3.0=81, 2572/3.0=74, 2573/3.2=30 ?HB3 LEU 73 - HD3 ARG 370 far 14 95 15 - 2.7-8.2 QD1 LEU 87 - HD3 ARG 70 far 10 100 10 - 1.9-8.7 ?HB3 LEU 73 - HD3 ARG 70 far 7 95 8 - 4.1-7.1 QD1 LEU 87 - HD3 ARG 370 far 2 100 3 - 4.3-8.4 QD1 LEU 84 - HD3 ARG 370 lone 1 100 25 3 2.7-9.2 2572/2.9=2 QD1 LEU 65 - HD3 ARG 70 far 0 97 0 - 6.0-11.4 QD1 LEU 65 - HD3 ARG 370 far 0 97 0 - 6.0-11.0 QD2 LEU 89 - HD3 ARG 370 far 0 99 0 - 8.6-14.6 QD2 LEU 89 - HD3 ARG 70 far 0 99 0 - 8.7-15.1 QD2 LEU 45 - HD3 ARG 370 far 0 93 0 - 8.7-17.3 QD2 LEU 45 - HD3 ARG 70 far 0 93 0 - 9.9-15.8 Violated in 20 structures by 2.43 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 15 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 poor 19 97 20 - 2.1-9.4 HG2 ARG 70 - HD3 ARG 370 far 7 100 8 - 1.6-11.3 QB LEU 84 - HD3 ARG 370 far 5 97 5 - 3.1-10.1 ?HB3 LEU 73 - HD3 ARG 370 far 1 29 5 - 2.7-8.2 QD LYS 80 - HD3 ARG 370 far 0 100 0 - 3.8-16.1 QE MET 83 - HD3 ARG 370 far 0 63 0 - 5.5-11.7 HB2 LEU 86 - HD3 ARG 70 far 0 85 0 - 6.4-15.4 QE MET 83 - HD3 ARG 70 far 0 63 0 - 6.7-11.3 QD LYS 80 - HD3 ARG 70 far 0 100 0 - 7.2-14.3 HB2 LEU 86 - HD3 ARG 370 far 0 85 0 - 8.5-14.8 HB2 LEU 45 - HD3 ARG 70 far 0 97 0 - 9.4-16.3 HB2 LEU 45 - HD3 ARG 370 far 0 97 0 - 9.5-18.3 HB2 LEU 62 - HD3 ARG 370 far 0 99 0 - 10.0-18.8 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.1-3.2 3.2=100 QB ARG 70 - HD3 ARG 370 poor 20 100 20 - 2.5-9.6 QG PRO 75 - HD3 ARG 370 far 5 100 5 - 1.7-11.8 QG PRO 75 - HD3 ARG 70 far 2 100 3 - 3.1-11.1 QB GLU 76 - HD3 ARG 370 far 0 99 0 - 5.3-14.3 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 7.3-13.1 QB GLN 82 - HD3 ARG 370 far 0 90 0 - 8.0-16.4 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 8.1-16.3 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 0 out of 12 assignments used, quality = 0.00: QD1 LEU 84 + HD2 ARG 370 far 17 100 18 - 1.7-10.0 QD1 LEU 84 + HD2 ARG 70 far 17 100 18 - 3.6-8.5 ?HB3 LEU 73 + HD2 ARG 370 far 10 95 10 - 4.1-9.2 QD1 LEU 87 + HD2 ARG 70 far 5 100 5 - 3.4-9.9 QD1 LEU 87 + HD2 ARG 370 far 5 100 5 - 3.6-9.6 QD1 LEU 65 + HD2 ARG 70 far 0 97 0 - 5.3-10.8 QD1 LEU 65 + HD2 ARG 370 far 0 97 0 - 5.8-10.9 QD2 LEU 89 + HD2 ARG 370 far 0 99 0 - 7.3-15.3 QD2 LEU 45 + HD2 ARG 370 far 0 93 0 - 8.8-18.0 QD2 LEU 89 + HD2 ARG 70 far 0 99 0 - 9.3-14.7 QD2 LEU 45 + HD2 ARG 70 far 0 93 0 - 9.5-15.3 Violated in 11 structures by 0.47 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 9 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 70 - HD2 ARG 370 far 2 100 3 - 1.0-11.0 HB3 LEU 68 - HD2 ARG 370 far 0 87 0 - 4.6-13.1 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 4.7-9.2 QB ALA 63 - HD2 ARG 370 far 0 90 0 - 6.2-15.5 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 7.4-13.1 HB3 ARG 78 - HD2 ARG 370 far 0 100 0 - 9.3-17.0 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 1 out of 11 assignments used, quality = 0.25: QD1 LEU 84 + HG3 ARG 70 OK 25 89 30 93 1.8-8.8 2574/1.8=83, 2567/3.0=45, 2573/2.5=26 ?HB3 LEU 73 - HG3 ARG 370 far 14 82 18 - 2.1-8.4 QD1 LEU 87 - HG3 ARG 70 far 7 89 8 - 2.8-9.9 ?HB3 LEU 73 - HG3 ARG 70 far 6 82 8 - 3.2-8.9 QD1 LEU 87 - HG3 ARG 370 far 2 89 3 - 3.5-9.9 QD1 LEU 84 - HG3 ARG 370 lone 1 89 25 2 1.7-9.6 2567/2.9=2 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 6.0-12.3 QD1 LEU 65 - HG3 ARG 370 far 0 85 0 - 7.2-12.2 QD2 LEU 89 - HG3 ARG 370 far 0 88 0 - 8.5-16.4 QD2 LEU 45 - HG3 ARG 370 far 0 80 0 - 8.9-18.8 QD2 LEU 89 - HG3 ARG 70 far 0 88 0 - 9.8-16.4 Violated in 18 structures by 3.12 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 2 out of 11 assignments used, quality = 0.58: ?HB3 LEU 73 + QB ARG 70 OK 39 95 43 96 3.2-6.6 990/3.3=78, 277/4.0=46, 2556/4.6=43, 1003/995=24 QD1 LEU 84 + QB ARG 70 OK 31 100 33 95 2.2-6.2 2574/2.5=72, 2572/2.5=64, 2567/3.2=44, 8315/1010=8 QD1 LEU 84 - QB ARG 370 poor 20 100 20 - 1.3-7.2 QD1 LEU 87 - QB ARG 370 far 15 100 15 - 3.0-9.3 QD1 LEU 87 - QB ARG 70 far 7 100 8 - 2.1-8.7 ?HB3 LEU 73 - QB ARG 370 lone 5 95 50 9 1.4-8.1 1003/995=5, 277/4.0=3, 2560/6.2=1 QD1 LEU 65 - QB ARG 370 far 0 97 0 - 5.6-11.6 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 6.9-10.5 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 8.3-13.7 QD2 LEU 89 - QB ARG 370 far 0 99 0 - 8.5-15.2 QD2 LEU 45 - QB ARG 370 far 0 93 0 - 9.5-16.5 Violated in 9 structures by 0.28 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 0 out of 11 assignments used, quality = 0.00: QD1 LEU 84 - HG2 ARG 70 poor 17 77 28 83 1.7-8.3 2572/1.8=62, 2567/3.0=37, 2573/2.5=23, 1933/1897=4 QD1 LEU 84 - HG2 ARG 370 poor 17 77 23 - 1.9-9.4 QD1 LEU 87 - HG2 ARG 370 far 12 77 15 - 2.7-9.6 ?HB3 LEU 73 - HG2 ARG 70 far 7 70 10 - 3.1-7.6 QD1 LEU 87 - HG2 ARG 70 far 6 77 8 - 2.0-10.0 ?HB3 LEU 73 - HG2 ARG 370 far 3 70 5 - 2.0-7.1 QD1 LEU 65 - HG2 ARG 370 far 0 73 0 - 6.1-12.4 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 6.8-12.8 QD2 LEU 89 - HG2 ARG 370 far 0 76 0 - 7.8-15.7 QD2 LEU 89 - HG2 ARG 70 far 0 76 0 - 9.3-16.6 QD2 LEU 45 - HG2 ARG 370 far 0 68 0 - 9.4-18.3 Violated in 12 structures by 0.67 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 14 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HG3 ARG 70 - HG2 ARG 370 far 6 77 8 - 1.7-11.7 HB3 LYS 80 - HG2 ARG 370 far 0 46 0 - 4.3-18.5 HB2 ARG 44 - HG2 ARG 370 far 0 54 0 - 4.6-16.0 HB3 LEU 68 - HG2 ARG 370 far 0 74 0 - 4.6-14.1 HB2 ARG 44 - HG2 ARG 70 far 0 54 0 - 5.7-14.4 HB3 LYS 80 - HG2 ARG 70 far 0 46 0 - 5.7-16.3 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 6.4-10.4 QB ALA 63 - HG2 ARG 370 far 0 48 0 - 8.2-17.3 HB3 ARG 78 - HG2 ARG 370 far 0 77 0 - 8.7-15.6 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 8.8-15.5 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 1 out of 8 assignments used, quality = 0.97: QB ARG 70 + HD2 ARG 70 OK 97 100 98 100 2.0-3.4 3.2=100 QB ARG 70 - HD2 ARG 370 far 10 100 10 - 2.7-8.7 QG PRO 75 - HD2 ARG 370 far 7 100 8 - 2.3-12.8 QG PRO 75 - HD2 ARG 70 far 0 100 0 - 4.2-10.6 QB GLU 76 - HD2 ARG 370 far 0 99 0 - 5.1-14.8 QB GLN 82 - HD2 ARG 370 far 0 90 0 - 8.0-17.2 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 8.0-13.3 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 8.8-16.2 Violated in 3 structures by 0.01 A. Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A): 1 out of 15 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 far 12 97 13 - 3.2-9.8 HG2 ARG 70 - HD2 ARG 370 far 7 100 8 - 2.6-11.1 QB LEU 84 - HD2 ARG 370 far 2 97 3 - 3.1-10.9 QD LYS 80 - HD2 ARG 370 far 0 100 0 - 5.1-16.6 QE MET 83 - HD2 ARG 370 far 0 63 0 - 5.7-12.0 QE MET 83 - HD2 ARG 70 far 0 63 0 - 6.8-11.3 QD LYS 80 - HD2 ARG 70 far 0 100 0 - 6.9-14.1 HB2 LEU 86 - HD2 ARG 70 far 0 85 0 - 8.1-16.2 HB2 LEU 45 - HD2 ARG 370 far 0 97 0 - 8.3-18.7 HB2 LEU 86 - HD2 ARG 370 far 0 85 0 - 8.4-16.4 HB2 LEU 45 - HD2 ARG 70 far 0 97 0 - 9.1-15.6 HB2 LEU 62 - HD2 ARG 370 far 0 99 0 - 10.0-18.0 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 3.3-5.0 5.2=96, 1188/1.8=89, 1195/3.0=89, 3.0/2599=73...(11) HA ARG 70 - HD2 ARG 370 far 12 99 13 - 1.7-9.4 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 14 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QB LEU 84 - HG3 ARG 70 poor 17 85 20 - 1.6-9.9 HG2 ARG 70 - HG3 ARG 370 far 7 90 8 - 1.7-11.7 QB LEU 84 - HG3 ARG 370 far 6 85 8 - 2.3-11.1 QD LYS 80 - HG3 ARG 370 far 0 89 0 - 4.3-15.6 QE MET 83 - HG3 ARG 370 far 0 51 0 - 4.3-11.3 QE MET 83 - HG3 ARG 70 far 0 51 0 - 4.6-11.5 QD LYS 80 - HG3 ARG 70 far 0 89 0 - 5.8-13.7 HB2 LEU 86 - HG3 ARG 70 far 0 71 0 - 8.3-16.3 HB2 LEU 86 - HG3 ARG 370 far 0 71 0 - 8.9-15.6 HB2 LEU 45 - HG3 ARG 370 far 0 85 0 - 9.1-19.9 HG LEU 89 - HG3 ARG 370 far 0 80 0 - 9.9-18.7 Violated in 0 structures by 0.00 A. Peak 2580 from c13no.peaks (1.99, 1.53, 28.98 ppm; 3.46 A): 1 out of 10 assignments used, quality = 0.87: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.4 2.5=100 QG PRO 75 - HG3 ARG 70 far 5 90 5 - 2.2-9.9 QB ARG 70 - HG3 ARG 370 far 4 87 5 - 1.7-8.6 QB GLU 76 - HG3 ARG 370 far 2 89 3 - 3.3-13.1 QG PRO 75 - HG3 ARG 370 lone 0 90 23 0 1.7-12.0 HB2 GLU 81 - HG3 ARG 370 far 0 53 0 - 4.2-18.2 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 4.3-16.3 QB GLN 82 - HG3 ARG 370 far 0 83 0 - 6.0-16.7 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 6.5-16.4 QB GLU 76 - HG3 ARG 70 far 0 89 0 - 7.0-12.6 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.61 A increased from 2.46 A): 1 out of 16 assignments used, quality = 1.00: HG2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 70 - QB ARG 370 far 7 100 8 - 2.2-9.2 QB LEU 84 - QB ARG 370 far 7 97 8 - 1.4-8.6 ?HB3 LEU 73 - QB ARG 370 poor 6 29 20 - 1.4-8.1 QD LYS 80 - QB ARG 370 far 2 100 3 - 2.5-12.5 QB LEU 84 - QB ARG 70 far 0 97 0 - 2.8-7.8 QE MET 83 - QB ARG 370 far 0 63 0 - 3.2-9.7 QE MET 83 - QB ARG 70 far 0 63 0 - 4.4-8.8 QD LYS 80 - QB ARG 70 far 0 100 0 - 4.8-10.6 HB2 LEU 86 - QB ARG 370 far 0 85 0 - 7.4-14.6 HG3 ARG 123 - HB2 GLU 353 far 0 85 0 - 8.2-14.2 HG2 ARG 78 - QB ARG 370 far 0 76 0 - 8.5-16.1 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 8.8-14.8 HB2 LEU 62 - QB ARG 370 far 0 99 0 - 9.1-16.8 HB2 LEU 45 - QB ARG 370 far 0 97 0 - 9.7-17.5 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 5.21 A increased from 4.17 A): 2 out of 8 assignments used, quality = 0.76: QG2 THR 56 + HB2 GLU 53 OK 67 77 88 100 1.7-5.3 2081/1.8=98, 2078/2.5=85, 4.0/815=69, ~2101=68...(16) ?HB3 LEU 73 + QB ARG 70 OK 27 88 90 34 3.2-6.6 998/995=17, 1905/2.5=10, 1902/2.5=5, 752/8.9=5 ?HB3 LEU 73 - QB ARG 370 lone 6 88 60 11 1.4-8.1 998/995=6, 1905/2.5=3 HG3 GLN 91 - QB ARG 370 far 0 87 0 - 6.8-15.5 QG2 THR 56 - HB2 GLU 353 far 0 77 0 - 7.6-15.5 HB3 LEU 62 - QB ARG 370 far 0 89 0 - 9.3-16.7 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 9.6-15.0 HB3 LEU 62 - HB2 GLU 53 far 0 72 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 1 out of 8 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-3.2 3.2=100 HD3 PRO 75 - QB ARG 370 poor 19 97 20 - 0.8-8.5 HD3 PRO 75 - QB ARG 70 poor 13 97 25 53 1.7-6.9 4.8/995=30, 8315/2573=21, 1010=12, 7.6/2582=3 QD ARG 74 - QB ARG 70 far 8 65 13 - 2.4-9.0 HD3 ARG 70 - QB ARG 370 lone 1 100 25 4 2.5-9.6 2565/2.5=1, 2597/3.3=1 QD ARG 74 - QB ARG 370 far 0 65 0 - 4.4-11.0 HD2 ARG 44 - QB ARG 70 far 0 92 0 - 5.2-14.3 HD2 ARG 44 - QB ARG 370 far 0 92 0 - 5.6-11.9 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 8 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.0-3.4 3.2=100 HD2 ARG 70 - QB ARG 370 far 12 100 13 - 2.7-8.7 HA LEU 73 - QB ARG 370 poor 7 100 23 29 2.0-10.6 1855/995=8, ~1904=6, 214/2.5=6, ~1905=4...(7) HA LEU 73 - QB ARG 70 far 0 100 0 - 5.5-8.2 QD ARG 46 - QB ARG 370 far 0 73 0 - 7.4-15.0 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 8.3-10.3 QD ARG 46 - QB ARG 70 far 0 73 0 - 8.5-12.3 QD ARG 124 - HB2 GLU 353 far 0 83 0 - 9.4-19.4 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 1 out of 8 assignments used, quality = 0.74: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 PRO 75 - HG2 ARG 370 poor 19 76 25 - 1.9-11.0 HD3 ARG 70 - HG2 ARG 370 far 11 74 15 - 1.6-11.3 HD3 PRO 75 - HG2 ARG 70 far 8 76 10 - 2.3-9.1 HD2 ARG 44 - HG2 ARG 70 far 2 73 3 - 3.6-15.0 QD ARG 74 - HG2 ARG 70 far 0 54 0 - 4.2-11.3 QD ARG 74 - HG2 ARG 370 far 0 54 0 - 4.2-11.7 HD2 ARG 44 - HG2 ARG 370 far 0 73 0 - 5.8-13.2 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 6 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 370 far 6 78 8 - 2.5-9.7 HD2 ARG 70 - HG2 ARG 370 far 6 75 8 - 2.6-11.1 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 5.8-9.1 QD ARG 46 - HG2 ARG 370 far 0 59 0 - 8.0-16.9 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 8.1-13.6 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 1 out of 8 assignments used, quality = 0.86: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-3.0 3.0=100 HD3 PRO 75 - HG3 ARG 370 far 13 89 15 - 1.9-11.1 HD3 ARG 70 - HG3 ARG 370 far 11 86 13 - 1.8-11.6 HD3 PRO 75 - HG3 ARG 70 far 4 89 5 - 2.7-9.2 HD2 ARG 44 - HG3 ARG 70 far 0 85 0 - 3.8-16.4 QD ARG 74 - HG3 ARG 70 far 0 65 0 - 3.9-11.5 HD2 ARG 44 - HG3 ARG 370 far 0 85 0 - 5.3-14.3 QD ARG 74 - HG3 ARG 370 far 0 65 0 - 5.3-12.2 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 6 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.2-3.0 3.0=100 HD2 ARG 70 - HG3 ARG 370 far 4 90 5 - 1.0-11.0 HA LEU 73 - HG3 ARG 370 far 2 89 3 - 2.9-10.9 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 5.7-9.6 QD ARG 46 - HG3 ARG 370 far 0 60 0 - 7.2-17.6 QD ARG 46 - HG3 ARG 70 far 0 60 0 - 7.6-14.5 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.41 A increased from 4.15 A): 1 out of 2 assignments used, quality = 0.90: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.2-4.2 3.9=100 HA ARG 70 - HG3 ARG 370 lone 1 90 23 6 3.1-9.1 2565/2.9=2, 3.0/2603=1, 215/2.5=1 Violated in 0 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 1 out of 6 assignments used, quality = 0.32: HA GLN 71 + HD3 ARG 70 OK 32 89 38 98 3.1-7.6 2.9/273=55, ~274=51, 5.4/1188=45, ~276=44...(7) HD2 PRO 75 - HD3 ARG 370 far 17 100 18 - 2.5-11.9 HA GLN 71 - HD3 ARG 370 far 4 89 5 - 3.4-13.2 HD2 PRO 75 - HD3 ARG 70 far 2 100 3 - 5.0-10.5 HB3 SER 79 - HD3 ARG 370 far 0 100 0 - 8.5-18.0 HB3 SER 79 - HD3 ARG 70 far 0 100 0 - 9.0-17.8 Violated in 13 structures by 0.92 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 5.50 A increased from 4.60 A): 1 out of 7 assignments used, quality = 0.75: HA GLU 67 + HD3 ARG 70 OK 75 100 78 97 2.9-6.1 2593/1.8=89, 3.0/2602=44, ~2601=41, 2246/8.4=9 HA GLU 67 - HD3 ARG 370 far 15 100 15 - 3.1-11.9 HA LEU 86 - HD3 ARG 70 far 0 76 0 - 5.6-14.8 HA GLU 76 - HD3 ARG 370 far 0 83 0 - 7.0-15.9 HA GLU 76 - HD3 ARG 70 far 0 83 0 - 8.3-15.2 HA LEU 86 - HD3 ARG 370 far 0 76 0 - 8.7-14.8 HA3 GLY 39 - HD3 ARG 370 far 0 100 0 - 9.9-21.0 Violated in 6 structures by 0.14 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 0 out of 6 assignments used, quality = 0.00: HD2 PRO 75 + HD2 ARG 370 far 18 100 18 - 3.0-12.9 HA GLN 71 + HD2 ARG 70 poor 16 81 20 - 2.3-7.4 HA GLN 71 + HD2 ARG 370 far 2 81 3 - 4.3-13.5 HD2 PRO 75 + HD2 ARG 70 far 0 100 0 - 4.9-10.6 HB3 SER 79 + HD2 ARG 370 far 0 100 0 - 8.6-19.5 HB3 SER 79 + HD2 ARG 70 far 0 100 0 - 9.1-17.9 Violated in 15 structures by 0.65 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 5.12 A increased from 4.31 A): 1 out of 6 assignments used, quality = 0.76: HA GLU 67 + HD2 ARG 70 OK 76 100 85 90 1.5-5.4 2591/1.8=72, 3.0/2601=47, ~2602=29, 2246/8.4=8 HA GLU 67 - HD2 ARG 370 far 15 100 15 - 2.1-11.5 HA LEU 86 - HD2 ARG 70 far 0 65 0 - 7.1-15.6 HA GLU 76 - HD2 ARG 370 far 0 73 0 - 7.4-16.7 HA LEU 86 - HD2 ARG 370 far 0 65 0 - 7.9-15.5 HA GLU 76 - HD2 ARG 70 far 0 73 0 - 9.8-15.4 Violated in 5 structures by 0.04 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 0 out of 6 assignments used, quality = 0.00: HD2 PRO 75 + HG3 ARG 370 poor 18 89 20 - 2.3-11.5 HD2 PRO 75 + HG3 ARG 70 poor 18 89 20 - 2.6-9.3 HA GLN 71 + HG3 ARG 70 far 7 56 13 - 4.3-6.7 HA GLN 71 + HG3 ARG 370 far 1 56 3 - 2.6-13.8 HB3 SER 79 + HG3 ARG 370 far 0 87 0 - 6.3-19.0 HB3 SER 79 + HG3 ARG 70 far 0 87 0 - 6.6-17.7 Violated in 14 structures by 0.54 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 67 + HG3 ARG 70 far 13 89 15 - 2.4-7.0 HA GLU 67 + HG3 ARG 370 far 7 89 8 - 1.9-11.7 HA GLU 76 + HG3 ARG 370 far 2 60 3 - 4.9-14.6 HA LEU 86 + HG3 ARG 370 far 0 53 0 - 7.2-15.8 HA GLU 76 + HG3 ARG 70 far 0 60 0 - 7.5-14.4 HA LEU 86 + HG3 ARG 70 far 0 53 0 - 7.8-16.2 HA3 GLY 39 + HG3 ARG 370 far 0 88 0 - 8.7-21.9 Violated in 15 structures by 0.89 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 1 out of 6 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 1.5-5.1 989/3.2=92, 2599/1.8=84, 2607/3.0=79, 3.0/1188=74...(14) H LEU 73 - HD3 ARG 70 far 8 60 13 - 4.2-7.6 H LEU 73 - HD3 ARG 370 far 6 60 10 - 3.2-10.6 H ARG 70 - HD3 ARG 370 lone 3 100 28 10 2.0-8.5 195/2602=3, 3.0/2565=2, 2603/2.9=2 H GLU 41 - HD3 ARG 370 far 0 100 0 - 6.7-17.4 H GLU 41 - HD3 ARG 70 far 0 100 0 - 8.3-15.7 Violated in 1 structures by 0.00 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 6 assignments used, quality = 0.00: H ARG 66 + HD3 ARG 70 far 12 68 18 - 4.7-9.8 HE ARG 44 + HD3 ARG 370 far 9 89 10 - 3.6-13.3 HE ARG 44 + HD3 ARG 70 far 9 89 10 - 4.4-13.8 H ARG 66 + HD3 ARG 370 far 7 68 10 - 3.8-12.4 H LEU 65 + HD3 ARG 370 far 2 81 3 - 5.1-14.1 H LEU 65 + HD3 ARG 70 far 0 81 0 - 7.2-12.0 Violated in 11 structures by 0.37 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 1 out of 6 assignments used, quality = 0.99: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 1.9-4.1 989/3.2=88, 2597/1.8=71, 2607/3.0=70, 2603/3.0=65...(12) H ARG 70 - HD2 ARG 370 far 17 99 18 - 2.1-8.6 H LEU 73 - HD2 ARG 70 far 4 76 5 - 4.3-8.9 H LEU 73 - HD2 ARG 370 far 4 76 5 - 4.7-11.4 H GLU 41 - HD2 ARG 370 far 0 99 0 - 6.6-18.3 H GLU 41 - HD2 ARG 70 far 0 99 0 - 8.6-16.1 Violated in 0 structures by 0.00 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 6 assignments used, quality = 0.00: H ARG 66 + HD2 ARG 70 poor 14 68 20 - 4.5-10.3 HE ARG 44 + HD2 ARG 370 far 11 89 13 - 2.3-14.1 H ARG 66 + HD2 ARG 370 far 9 68 13 - 4.1-11.9 HE ARG 44 + HD2 ARG 70 far 4 89 5 - 3.8-13.7 H LEU 65 + HD2 ARG 370 far 2 81 3 - 5.0-13.6 H LEU 65 + HD2 ARG 70 far 0 81 0 - 6.9-11.4 Violated in 7 structures by 0.26 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 5.50 A increased from 4.74 A): 1 out of 8 assignments used, quality = 0.79: H GLU 67 + HD2 ARG 70 OK 79 100 83 96 3.5-7.2 3.0/2593=76, ~2591=54, 2602/1.8=51, 199/8.4=19 HH2 TRP 72 - HD2 ARG 70 poor 19 95 20 - 4.0-8.8 HZ2 TRP 72 - HD2 ARG 370 poor 13 83 40 40 1.9-12.6 195/6.0=19, 2602/1.8=13, ~2602=9, 199/8.3=5 H GLU 67 - HD2 ARG 370 far 12 100 13 - 2.0-10.9 HH2 TRP 72 - HD2 ARG 370 poor 11 95 40 29 3.0-11.2 2602/1.8=12, 195/6.0=11, ~2602=9 HZ2 TRP 72 - HD2 ARG 70 far 4 83 5 - 5.2-8.5 QE PHE 47 - HD2 ARG 70 far 2 90 3 - 4.7-10.0 QE PHE 47 - HD2 ARG 370 far 0 90 0 - 5.7-12.2 Violated in 8 structures by 0.17 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.50 A increased from 5.08 A): 1 out of 8 assignments used, quality = 0.50: H GLU 67 + HD3 ARG 70 OK 50 100 53 96 4.2-7.4 3.0/2591=70, 2601/1.8=63, ~2593=58, 199/8.4=19 H GLU 67 - HD3 ARG 370 far 17 100 18 - 3.0-11.3 HZ2 TRP 72 - HD3 ARG 370 poor 12 83 40 37 2.8-11.0 195/6.0=19, 2601/1.8=11, ~2601=6, 199/8.3=5 HH2 TRP 72 - HD3 ARG 370 poor 12 95 48 26 2.7-9.7 195/6.0=11, 2601/1.8=9, ~2601=8 HZ2 TRP 72 - HD3 ARG 70 far 8 83 10 - 4.8-8.6 HH2 TRP 72 - HD3 ARG 70 poor 6 95 25 27 3.0-9.3 195/2597=26 QE PHE 47 - HD3 ARG 370 far 0 90 0 - 5.7-12.0 QE PHE 47 - HD3 ARG 70 far 0 90 0 - 5.8-11.0 Violated in 11 structures by 0.33 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.88: H ARG 70 + HG3 ARG 70 OK 88 90 98 100 1.8-4.7 989/2.5=95, 2607/1.8=87, 4.9=86, 2599/3.0=62...(15) H LEU 73 - HG3 ARG 370 far 2 49 5 - 2.3-10.9 H GLU 41 - HG3 ARG 370 far 2 90 3 - 4.4-18.6 H ARG 70 - HG3 ARG 370 lone 2 90 25 8 2.2-8.9 2597/2.9=2, 2544/8.0=1, 3.0/2589=1, ~2565=1 H LEU 73 - HG3 ARG 70 far 1 49 3 - 4.6-8.1 Violated in 2 structures by 0.02 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.22: H ARG 74 + HG3 ARG 70 OK 22 87 25 99 3.6-8.6 995/2.5=87, 3659/1.8=83, 2610/3.9=54, 3026/2572=25 H ARG 74 - HG3 ARG 370 far 13 87 15 - 1.5-10.1 H ARG 48 - HG3 ARG 370 far 0 51 0 - 9.5-19.3 Violated in 18 structures by 1.49 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 0 out of 3 assignments used, quality = 0.00: H ARG 74 + HD3 ARG 370 far 12 99 13 - 2.4-10.0 H ARG 74 + HD3 ARG 70 far 5 99 5 - 5.0-8.3 H ARG 48 + HD3 ARG 370 far 0 63 0 - 9.2-16.9 Violated in 19 structures by 0.99 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.26 A): 0 out of 4 assignments used, quality = 0.00: H ARG 74 + HD2 ARG 370 far 12 100 13 - 3.6-10.7 H ARG 74 + HD2 ARG 70 far 7 100 8 - 4.7-9.3 H ARG 48 + HD2 ARG 370 far 0 89 0 - 9.0-18.2 H ARG 48 + HD2 ARG 70 far 0 89 0 - 9.3-14.6 Violated in 18 structures by 1.28 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.73: H ARG 70 + HG2 ARG 70 OK 73 77 95 100 1.7-4.2 989/2.5=88, 3.0/1195=72, 4.9=65, 2603/1.8=65...(14) H ARG 70 - HG2 ARG 370 poor 17 77 23 - 1.6-9.2 H GLU 41 - HG2 ARG 370 far 0 77 0 - 5.7-17.6 Violated in 3 structures by 0.03 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.33: H ARG 74 + HG2 ARG 70 OK 33 78 43 99 3.1-7.7 995/2.5=87, 2604/1.8=76, 2610/1195=55, 291/8.1=16 H ARG 74 - HG2 ARG 370 poor 18 78 23 - 2.7-9.1 H ARG 48 - HG2 ARG 370 far 0 58 0 - 8.7-18.8 Violated in 14 structures by 0.88 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.3-2.9 3.0=100 H ARG 70 - HA ARG 370 far 10 100 10 - 1.7-7.1 H GLU 41 - HA ARG 370 far 0 100 0 - 8.3-16.8 H GLU 41 - HA ARG 70 far 0 100 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 4.12 A increased from 3.88 A): 2 out of 2 assignments used, quality = 0.87: H ARG 74 + HA ARG 70 OK 84 100 85 99 1.6-4.8 995/2.5=68, 314=67, 3659/3.9=43, 2604/3.9=40...(11) H ARG 74 + HA ARG 370 OK 22 100 33 69 1.3-7.5 4.8/2687=39, 314=20, 290/319=10, 4.6/1904=10...(9) Violated in 1 structures by 0.02 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 11 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLN 71 - HG2 GLN 371 far 2 100 3 - 2.4-12.3 QB GLU 67 - HG2 GLN 71 far 0 81 0 - 3.4-8.7 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 3.9-8.2 QB GLU 67 - HG2 GLN 371 far 0 81 0 - 5.7-13.6 HB2 LEU 68 - HG2 GLN 371 far 0 83 0 - 6.4-14.6 HG3 MET 83 - HG2 GLN 371 far 0 99 0 - 7.1-16.5 QG GLU 90 - HG2 GLN 71 far 0 100 0 - 7.2-17.8 QG GLU 90 - HG2 GLN 371 far 0 100 0 - 7.9-17.9 HB3 GLN 64 - HG2 GLN 371 far 0 100 0 - 8.9-19.6 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 9.2-16.1 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 10 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.2-3.0 3.0=100 HG3 GLN 71 - QB GLN 371 far 0 100 0 - 3.1-13.4 QB GLU 90 - HB3 GLN 64 far 0 74 0 - 6.4-15.7 HG3 GLN 64 - HB3 GLN 364 far 0 49 0 - 7.1-11.4 QB GLU 90 - QB GLN 371 far 0 87 0 - 7.5-15.8 QB GLU 90 - QB GLN 71 far 0 87 0 - 8.0-15.5 QB GLU 90 - HB3 GLN 364 far 0 74 0 - 9.2-14.4 QG GLN 82 - QB GLN 371 far 0 99 0 - 10.0-18.3 HG3 GLN 59 - HB3 GLN 64 far 0 90 0 - 10.0-13.0 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 8 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 GLN 71 - HG3 GLN 371 far 0 99 0 - 3.5-15.9 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 4.4-9.1 QB PRO 40 - HG3 GLN 371 far 0 76 0 - 4.5-17.8 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 5.0-12.3 QB PRO 40 - QG GLN 382 far 0 75 0 - 5.7-19.7 HA ARG 44 - HG3 GLN 371 far 0 83 0 - 7.5-16.3 QB PRO 40 - QG GLN 82 far 0 75 0 - 7.6-18.2 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 0 out of 5 assignments used, quality = 0.00: ?HB3 LEU 73 + HG2 GLN 371 far 3 54 5 - 4.1-12.3 QG ARG 74 + HG2 GLN 71 far 0 63 0 - 5.3-11.4 QG ARG 74 + HG2 GLN 371 far 0 63 0 - 5.7-15.0 QB ALA 63 + HG2 GLN 371 far 0 98 0 - 10.0-19.2 Violated in 19 structures by 1.53 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 8 assignments used, quality = 0.00: QG ARG 74 + QG GLN 82 far 3 62 5 - 4.1-12.9 QG ARG 74 + HG3 GLN 71 far 2 63 3 - 3.9-11.1 QG ARG 74 + HG3 GLN 371 far 0 63 0 - 5.6-15.7 QG ARG 74 + QG GLN 382 far 0 62 0 - 6.7-15.8 QB ALA 63 + QG GLN 382 far 0 98 0 - 8.0-18.7 QB ALA 63 + QG GLN 82 far 0 98 0 - 9.2-18.3 Violated in 20 structures by 1.93 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 8 assignments used, quality = 0.00: QG1 VAL 77 + HG3 GLN 371 far 0 81 0 - 4.6-13.2 QG1 VAL 77 + HG3 GLN 71 far 0 81 0 - 4.9-12.0 QG1 VAL 77 + QG GLN 82 far 0 80 0 - 6.4-11.0 QG1 VAL 77 + QG GLN 382 far 0 80 0 - 8.3-14.7 QG1 VAL 88 + QG GLN 382 far 0 88 0 - 9.4-14.3 QG1 VAL 88 + QG GLN 82 far 0 88 0 - 9.5-12.8 Violated in 20 structures by 2.37 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 5 assignments used, quality = 0.00: ?HB3 LEU 73 + HG2 GLN 371 far 5 100 5 - 4.1-12.3 QG1 VAL 77 + HG2 GLN 371 far 0 68 0 - 5.4-13.1 QG1 VAL 77 + HG2 GLN 71 far 0 68 0 - 5.8-11.7 QG1 VAL 88 + HG2 GLN 371 far 0 78 0 - 9.6-14.3 Violated in 17 structures by 1.13 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 + HG3 GLN 371 far 0 99 0 - 5.6-17.4 HA PRO 75 + HG3 GLN 71 far 0 99 0 - 6.7-14.6 HA PRO 75 + QG GLN 82 far 0 99 0 - 6.8-10.5 HA PRO 75 + QG GLN 382 far 0 99 0 - 8.9-16.9 Violated in 20 structures by 4.59 A. Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.2-3.8 3.5=100 HE22 GLN 71 - HG2 GLN 371 far 5 100 5 - 2.1-15.5 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 5.24 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 3.5-5.3 5.1=100 HZ2 TRP 72 - HG2 GLN 371 poor 19 96 20 - 4.1-14.3 H TRP 72 - HG2 GLN 371 far 7 99 8 - 3.7-13.6 QE PHE 47 - HG2 GLN 71 far 0 90 0 - 6.6-13.3 QE PHE 47 - HG2 GLN 371 far 0 90 0 - 6.7-14.0 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 6.9-10.7 Violated in 2 structures by 0.00 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 8 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-3.6 3.5=100 HE21 GLN 71 - HG2 GLN 371 far 7 99 8 - 3.4-14.1 H ALA 43 - HG2 GLN 71 far 0 96 0 - 4.3-10.2 H ALA 42 - HG2 GLN 71 far 0 100 0 - 6.9-12.4 H ALA 43 - HG2 GLN 371 far 0 96 0 - 7.1-18.1 H ALA 42 - HG2 GLN 371 far 0 100 0 - 7.8-20.6 H GLN 82 - HG2 GLN 371 far 0 81 0 - 8.8-21.8 H GLU 85 - HG2 GLN 371 far 0 100 0 - 9.8-18.8 Violated in 0 structures by 0.00 A. Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 4.09 A increased from 3.64 A): 1 out of 2 assignments used, quality = 0.88: H GLN 71 + HG2 GLN 71 OK 88 98 90 100 1.5-4.4 271=97, 275/2.5=84, 2.9/221=70, 272/1.8=64...(12) H GLN 71 - HG2 GLN 371 far 5 98 5 - 1.6-12.4 Violated in 1 structures by 0.01 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.6-4.1 3.5=100 HE22 GLN 71 - HG3 GLN 371 far 5 100 5 - 3.5-16.4 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 5.30 A increased from 4.46 A): 1 out of 7 assignments used, quality = 0.87: H TRP 72 + HG3 GLN 71 OK 87 99 88 100 3.2-5.6 5.1=100 HZ2 TRP 72 - HG3 GLN 371 far 14 96 15 - 4.8-15.5 H TRP 72 - HG3 GLN 371 far 2 99 3 - 2.4-14.3 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 6.1-11.0 QE PHE 47 - HG3 GLN 71 far 0 90 0 - 6.2-13.6 QE PHE 47 - HG3 GLN 371 far 0 90 0 - 8.0-14.8 HZ2 TRP 72 - QG GLN 382 far 0 95 0 - 8.9-17.0 Violated in 1 structures by 0.03 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.92: HE21 GLN 71 + HG3 GLN 71 OK 85 95 90 100 2.3-4.0 3.5=100 H GLN 82 + QG GLN 82 OK 47 65 80 91 2.0-4.0 4.4=59, 3.0/305=45, 347/4.3=39, 335/7.1=13...(8) HE21 GLN 71 - HG3 GLN 371 far 0 95 0 - 4.3-15.4 H GLU 85 - QG GLN 82 far 0 100 0 - 4.9-7.0 H ALA 43 - HG3 GLN 71 far 0 87 0 - 4.9-10.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.3-12.3 H GLN 82 - QG GLN 382 far 0 65 0 - 7.5-16.3 H ALA 43 - HG3 GLN 371 far 0 87 0 - 7.8-18.7 H GLU 85 - QG GLN 382 far 0 100 0 - 7.9-14.3 H ALA 42 - HG3 GLN 371 far 0 100 0 - 8.4-21.2 H GLN 82 - HG3 GLN 371 far 0 65 0 - 9.5-21.4 H ALA 42 - QG GLN 382 far 0 100 0 - 10.0-24.7 Violated in 0 structures by 0.00 A. Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 4.65 A increased from 3.72 A): 1 out of 6 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 2.0-4.6 2624/1.8=89, 275/2.5=88, 272=87, ~221=57...(10) H GLN 71 - HG3 GLN 371 far 2 92 3 - 1.8-13.9 H ARG 74 - HG3 GLN 371 far 0 65 0 - 5.1-13.5 H ARG 74 - HG3 GLN 71 far 0 65 0 - 5.4-10.5 H ARG 74 - QG GLN 82 far 0 65 0 - 8.2-14.0 H ARG 74 - QG GLN 382 far 0 65 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.0-2.8 3.1=100 H GLN 71 - QB GLN 371 far 7 98 8 - 3.0-11.1 H TYR 52 - HB3 GLN 364 far 0 67 0 - 7.5-19.7 H GLN 71 - HB3 GLN 364 far 0 87 0 - 8.9-17.2 H TYR 52 - HB3 GLN 64 far 0 67 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.4-2.9 2.9=100 H GLN 71 - HA GLN 371 far 5 98 5 - 2.5-11.8 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 9 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 2.3-3.5 3.6=100 HZ2 TRP 72 - HA GLN 371 far 17 99 18 - 2.9-14.8 H TRP 72 - HA GLN 371 far 14 95 15 - 3.0-12.6 H GLU 67 - HA GLN 371 far 0 60 0 - 7.0-14.6 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 7.2-9.0 H GLU 67 - HA GLN 71 far 0 60 0 - 7.6-10.1 HZ2 TRP 72 - HA GLN 382 far 0 58 0 - 7.8-16.8 QE PHE 47 - HA GLN 371 far 0 97 0 - 8.8-14.6 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 4.02 A increased from 3.57 A): 1 out of 13 assignments used, quality = 0.85: H TRP 72 + QB GLN 71 OK 85 85 100 100 2.4-4.0 3.9=100 HZ2 TRP 72 - QB GLN 371 far 18 100 18 - 2.1-13.7 QE PHE 47 - HB3 GLN 364 poor 13 90 23 62 3.0-12.2 2342/1.8=48, 318/7.2=7, 2405/7.2=7, 315/7.3=6...(7) H TRP 72 - QB GLN 371 far 4 85 5 - 1.9-11.0 QE PHE 47 - HB3 GLN 64 far 2 90 3 - 1.5-9.6 H GLU 67 - HB3 GLN 364 far 2 63 3 - 3.6-12.0 H GLU 67 - HB3 GLN 64 far 0 63 0 - 4.5-8.3 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 5.1-8.3 H GLU 67 - QB GLN 71 far 0 76 0 - 5.8-9.0 QE PHE 47 - QB GLN 371 far 0 100 0 - 6.2-12.1 H GLU 67 - QB GLN 371 far 0 76 0 - 6.7-13.3 QE PHE 47 - QB GLN 71 far 0 100 0 - 6.8-12.0 HZ2 TRP 72 - HB3 GLN 364 far 0 91 0 - 8.7-16.9 Violated in 0 structures by 0.00 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 10 assignments used, quality = 0.80: QB ALA 43 + HB3 TRP 72 OK 80 100 88 91 2.8-4.3 223/3.9=52, 2635/1.8=43, 1629=37, 258/5.3=29...(7) QB ALA 43 - HB3 TRP 372 far 2 100 3 - 3.4-12.3 ?HB3 LEU 73 - HB3 TRP 372 far 2 46 5 - 1.7-10.7 QG ARG 74 - HB3 TRP 372 far 0 63 0 - 5.4-15.7 QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.4-9.7 HG2 LYS 80 - HB3 TRP 372 far 0 99 0 - 7.5-21.1 QG ARG 66 - HB3 TRP 372 far 0 76 0 - 7.5-16.1 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 8.9-12.7 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 9.6-12.8 Violated in 2 structures by 0.01 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 73 + HB3 TRP 372 far 7 100 8 - 2.6-12.3 HG LEU 73 + HB3 TRP 72 far 7 100 8 - 5.1-8.6 ?HB3 LEU 73 + HB3 TRP 372 far 7 98 8 - 1.7-10.7 ?HB3 LEU 73 + HB3 TRP 72 far 2 98 3 - 5.1-7.0 QD1 LEU 45 + HB3 TRP 72 far 0 57 0 - 7.3-10.4 QD1 LEU 89 + HB3 TRP 372 far 0 68 0 - 9.5-18.6 Violated in 10 structures by 0.31 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 5.50 A increased from 4.72 A): 1 out of 10 assignments used, quality = 0.95: QB ALA 43 + HB2 TRP 72 OK 95 97 98 100 3.6-5.6 2633/1.8=99, 223/3.9=82, 258/5.3=52, 1628/6.4=45 ?HB3 LEU 73 - HB2 TRP 72 poor 18 46 40 - 4.7-6.4 QB ALA 43 - HB2 TRP 372 far 7 97 8 - 2.6-13.2 ?HB3 LEU 73 - HB2 TRP 372 far 5 46 10 - 1.1-10.8 QG ARG 46 - HB2 TRP 372 far 0 63 0 - 7.3-19.3 HG2 LYS 80 - HB2 TRP 372 far 0 100 0 - 7.4-20.9 QG ARG 66 - HB2 TRP 372 far 0 63 0 - 8.4-16.0 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 8.9-13.7 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 9.7-13.7 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 9.9-13.6 Violated in 2 structures by 0.01 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.50 A increased from 5.34 A): 1 out of 4 assignments used, quality = 0.38: ?HB3 LEU 73 + HB2 TRP 72 OK 38 97 40 99 4.7-6.4 754/4.6=82, 209/4.2=54, 236/6.1=34, 277/7.4=30...(9) HG LEU 73 - HB2 TRP 372 far 17 99 18 - 2.9-12.0 HG LEU 73 - HB2 TRP 72 far 12 99 13 - 3.8-8.3 ?HB3 LEU 73 - HB2 TRP 372 far 10 97 10 - 1.1-10.8 Violated in 15 structures by 0.56 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 0 out of 2 assignments used, quality = 0.00: HA CYS 69 + HB3 TRP 72 far 14 97 15 - 4.0-6.7 HA CYS 69 + HB3 TRP 372 far 2 97 3 - 4.5-11.1 Violated in 16 structures by 0.56 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 0 out of 2 assignments used, quality = 0.00: HA CYS 69 + HB2 TRP 72 far 5 90 5 - 3.2-7.2 HA CYS 69 + HB2 TRP 372 far 0 90 0 - 5.6-11.2 Violated in 18 structures by 0.92 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 2.5-3.2 3.9=100 HD1 TRP 72 - HB3 TRP 372 far 0 60 0 - 5.7-12.2 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 6 assignments used, quality = 0.97: H TRP 72 + HB3 TRP 72 OK 97 99 98 100 2.2-3.7 228=99, 315/4.6=38, 5.4/220=27, 4.6/2642=26...(10) H TRP 72 - HB3 TRP 372 far 2 99 3 - 2.0-12.7 HZ2 TRP 72 - HB3 TRP 372 far 0 95 0 - 4.6-12.9 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.3-6.5 QE PHE 47 - HB3 TRP 72 far 0 89 0 - 8.9-12.1 QE PHE 47 - HB3 TRP 372 far 0 89 0 - 10.0-13.0 Violated in 1 structures by 0.01 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.77 A increased from 4.24 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 4.1-4.7 4.6=100 H LEU 73 - HB3 TRP 372 far 5 99 5 - 1.8-12.5 H ARG 78 - HB3 TRP 372 far 0 65 0 - 5.1-16.5 H ARG 78 - HB3 TRP 72 far 0 65 0 - 8.0-15.2 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.50 A increased from 5.25 A): 1 out of 4 assignments used, quality = 0.51: H GLN 71 + HB3 TRP 72 OK 51 60 88 97 4.4-5.8 4.6/228=76, 7.4=42, 275/6.4=32, 2928/7.6=32...(8) H GLN 71 - HB3 TRP 372 far 6 60 10 - 3.6-14.2 H ARG 74 - HB3 TRP 372 far 5 95 5 - 2.7-13.4 H ARG 74 - HB3 TRP 72 far 0 95 0 - 5.7-8.2 Violated in 5 structures by 0.04 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: H ARG 44 + HB3 TRP 72 far 11 63 18 - 4.4-6.9 H ARG 44 + HB3 TRP 372 far 0 63 0 - 6.3-13.9 Violated in 17 structures by 0.68 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 2.6-3.7 3.9=100 HD1 TRP 72 - HB2 TRP 372 far 0 60 0 - 5.7-12.7 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.26 A increased from 4.01 A): 1 out of 6 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 3.1-4.2 3.9=100 H TRP 72 - HB2 TRP 372 far 2 99 3 - 3.3-13.3 HZ2 TRP 72 - HB2 TRP 372 far 0 95 0 - 5.1-12.5 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.5 QE PHE 47 - HB2 TRP 372 far 0 89 0 - 9.5-13.3 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.63 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 4.0-4.6 4.6=100 H LEU 73 - HB2 TRP 372 far 2 99 3 - 2.2-12.9 H ARG 78 - HB2 TRP 372 far 2 65 3 - 4.4-16.2 H ARG 78 - HB2 TRP 72 far 0 65 0 - 7.0-14.4 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: H ARG 74 + HB2 TRP 372 far 5 98 5 - 1.1-13.2 H ARG 74 + HB2 TRP 72 far 0 98 0 - 5.7-7.6 Violated in 17 structures by 0.73 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 1 out of 15 assignments used, quality = 0.42: QE MET 83 + HA LEU 73 OK 42 100 43 98 2.0-6.8 1635/4.1=75, 2937/4.1=66, ~1903=32, 1912/4.3=27...(8) QB LEU 84 - HA LEU 373 far 13 89 15 - 3.4-10.2 HB3 ARG 74 - HA LEU 373 poor 10 71 30 45 2.5-12.2 996/1855=17, 6.9/237=9, ~2669=9, 6.7/1854=6...(7) QE MET 83 - HA LEU 373 poor 9 100 25 36 1.8-9.5 1635/237=22, 2937/1783=13, ~751=5 HB3 ARG 74 - HA LEU 73 far 7 71 10 - 4.5-6.3 HG2 ARG 70 - HA LEU 373 far 6 63 10 - 2.5-9.7 QB LEU 84 - HA LEU 73 far 4 89 5 - 4.4-9.7 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 5.8-9.1 HB3 GLU 41 - HA LEU 373 far 0 76 0 - 6.6-17.2 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 6.7-12.9 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 8.2-13.3 HG2 ARG 78 - HA LEU 373 far 0 100 0 - 8.4-15.3 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 8.5-12.7 HB2 LEU 86 - HA LEU 373 far 0 99 0 - 8.7-15.6 HB2 LEU 45 - HA LEU 373 far 0 89 0 - 9.5-19.6 Violated in 14 structures by 0.74 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 1899=77, 753/3.0=72, 1900/2.9=68, 1896/4.3=59...(14) ?HB3 LEU 73 + HA LEU 373 OK 22 100 25 90 2.7-7.6 1895/4.0=32, 1894/4.0=22, 1900/3.0=22, 1906/3.0=21...(14) QD2 LEU 87 - HA LEU 373 far 5 65 8 - 3.4-7.4 QD2 LEU 87 - HA LEU 73 far 3 65 5 - 4.1-6.2 QD2 LEU 68 - HA LEU 373 far 0 100 0 - 6.5-14.0 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 7.5-11.5 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - HA LEU 373 poor 18 91 20 - 2.7-7.6 QD1 LEU 86 - HA LEU 73 far 0 92 0 - 5.4-10.1 QD1 LEU 86 - HA LEU 373 far 0 92 0 - 6.0-12.8 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 3 assignments used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.2-3.0 3.0=100 HA ARG 74 - HB3 ARG 374 poor 20 99 20 - 1.7-10.6 HA ARG 74 - HB3 GLU 341 far 0 91 0 - 8.8-19.2 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 11 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 413 far 2 75 3 - 2.9-9.2 HA ARG 74 - HB2 ARG 374 lone 0 100 25 0 1.3-10.3 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.1-7.3 HA GLN 64 - HB3 GLU 381 far 0 79 0 - 6.1-21.5 HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 6.9-15.2 HA ARG 74 - HB3 GLU 81 far 0 86 0 - 7.8-15.9 HD2 PRO 112 - HB3 GLU 381 far 0 86 0 - 8.4-16.0 HA ARG 74 - HB3 GLU 381 far 0 86 0 - 8.7-15.9 HA GLN 64 - HB3 GLU 81 far 0 79 0 - 9.0-20.9 HA GLN 64 - HB3 GLU 413 far 0 68 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.43 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.94: HA ARG 74 + QD ARG 74 OK 94 99 95 100 1.7-4.5 4.2=100 HA ARG 74 - QD ARG 374 far 17 99 18 - 2.5-10.6 Violated in 1 structures by 0.01 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 HA ARG 74 - QG ARG 374 far 12 99 13 - 2.2-10.4 HA GLN 64 - HG LEU 345 far 0 46 0 - 9.9-22.9 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.40 A): 0 out of 4 assignments used, quality = 0.00: HA ARG 70 + QG ARG 74 far 7 57 13 - 2.1-7.9 HA ARG 70 + QG ARG 374 far 3 57 5 - 2.6-10.0 HA MET 83 + QG ARG 74 far 2 90 3 - 4.4-11.8 HA MET 83 + QG ARG 374 far 0 90 0 - 7.8-14.6 Violated in 15 structures by 0.87 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 1 out of 8 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 1.9-2.1 2.1=100 HD3 PRO 75 - QG ARG 74 far 15 85 18 - 1.8-4.7 QD ARG 74 - QG ARG 374 far 7 100 8 - 2.3-11.5 HD3 PRO 75 - QG ARG 374 far 2 85 3 - 2.4-9.9 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 4.4-10.1 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 7.9-17.0 HD2 ARG 44 - HG LEU 345 far 0 51 0 - 8.1-16.3 HD2 ARG 44 - QG ARG 374 far 0 93 0 - 8.8-15.1 Violated in 0 structures by 0.00 A. Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A): 0 out of 7 assignments used, quality = 0.00: HG2 GLU 41 + HG LEU 45 far 6 57 10 - 3.5-8.4 HB2 LEU 87 + HG LEU 345 far 0 60 0 - 6.9-20.4 HB2 LEU 87 + QG ARG 74 far 0 100 0 - 7.5-11.9 HG2 GLU 41 + QG ARG 374 far 0 99 0 - 8.2-21.2 HB2 LEU 87 + QG ARG 374 far 0 100 0 - 8.6-13.7 HB VAL 88 + HG LEU 345 far 0 60 0 - 9.7-21.0 HB VAL 88 + QG ARG 74 far 0 100 0 - 9.9-17.3 Violated in 19 structures by 1.55 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 41 + QD ARG 374 far 0 100 0 - 7.1-21.2 HB2 LEU 87 + QD ARG 74 far 0 95 0 - 8.4-13.2 HB2 LEU 87 + QD ARG 374 far 0 95 0 - 9.6-14.8 Violated in 20 structures by 5.69 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 8 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 1.9-2.1 2.1=100 QG ARG 74 - QD ARG 374 far 5 100 5 - 2.3-11.5 QB ALA 43 - QD ARG 74 far 0 78 0 - 6.3-11.3 QB ALA 43 - QD ARG 374 far 0 78 0 - 6.7-13.2 QG ARG 66 - QD ARG 74 far 0 100 0 - 7.8-15.1 QG ARG 66 - QD ARG 374 far 0 100 0 - 8.1-15.6 Violated in 0 structures by 0.00 A. Peak 2660 from c13no.peaks (1.80, 1.59, 27.31 ppm; 2.89 A): 1 out of 17 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 ARG 74 - QG ARG 374 far 5 100 5 - 1.8-11.8 HG LEU 84 - QG ARG 74 far 4 89 5 - 2.6-10.0 QE MET 83 - QG ARG 74 far 2 63 3 - 1.8-6.0 QE MET 83 - QG ARG 374 far 2 63 3 - 2.9-10.0 QB ARG 48 - HG LEU 45 far 0 44 0 - 3.1-8.6 HB3 GLU 41 - HG LEU 45 far 0 58 0 - 3.8-9.2 HG LEU 84 - QG ARG 374 far 0 89 0 - 4.1-11.6 HG LEU 87 - QG ARG 74 far 0 99 0 - 6.4-11.4 QB ARG 48 - HG LEU 345 far 0 44 0 - 6.7-14.9 HB3 GLU 41 - QG ARG 374 far 0 99 0 - 6.8-19.5 HG LEU 87 - QG ARG 374 far 0 99 0 - 7.3-12.7 HG LEU 86 - HG LEU 345 far 0 59 0 - 7.8-24.6 HG LEU 86 - QG ARG 74 far 0 100 0 - 8.0-14.3 HG LEU 86 - HG LEU 45 far 0 59 0 - 9.1-23.3 HG LEU 87 - HG LEU 345 far 0 58 0 - 9.3-18.7 HB3 GLU 41 - HG LEU 345 far 0 58 0 - 9.3-20.7 Violated in 0 structures by 0.00 A. Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A): 1 out of 7 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 74 - QG ARG 374 far 10 100 10 - 1.9-11.6 QB ARG 46 - HG LEU 45 far 0 60 0 - 3.6-6.9 QB ARG 46 - HG LEU 345 far 0 60 0 - 4.1-18.4 HB3 GLU 81 - QG ARG 74 far 0 89 0 - 5.0-14.5 HB3 GLU 81 - QG ARG 374 far 0 89 0 - 7.6-16.4 HB2 LEU 65 - HG LEU 45 far 0 37 0 - 8.9-18.0 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.99: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.0-3.3 3.2=100 HD3 PRO 75 + HB3 ARG 74 OK 21 73 33 87 1.9-4.9 2677=55, 1.8/2684=39, 5.6/1012=25, 994/3.9=23...(7) HD3 PRO 75 - HB3 ARG 374 far 13 73 18 - 1.7-10.0 QD ARG 74 - HB3 ARG 374 far 12 99 13 - 2.1-11.6 HD2 ARG 44 - HB3 GLU 41 far 2 74 3 - 3.5-7.9 HD2 ARG 70 - HB3 GLU 341 far 0 58 0 - 4.2-18.3 HD2 ARG 44 - HB3 GLU 341 far 0 74 0 - 4.8-15.1 HD2 ARG 70 - HB3 ARG 74 far 0 68 0 - 5.0-10.5 HD2 ARG 70 - HB3 ARG 374 far 0 68 0 - 5.4-13.1 QD ARG 74 - HB3 GLU 341 far 0 91 0 - 6.3-19.6 HD2 ARG 70 - HB3 GLU 41 far 0 58 0 - 7.6-14.8 HD3 PRO 75 - HB3 GLU 341 far 0 63 0 - 8.4-21.0 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 1 out of 15 assignments used, quality = 0.96: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 2.0-3.5 3.2=100 HD3 PRO 75 - HB2 ARG 374 poor 15 60 25 - 1.3-11.5 QD ARG 74 - HB2 ARG 374 far 12 96 13 - 1.8-12.1 HD3 PRO 75 - HB2 ARG 74 far 11 60 18 - 3.0-5.1 HA LEU 73 - HB2 ARG 74 far 5 63 8 - 3.9-6.3 HA LEU 73 - HB2 ARG 374 far 3 63 5 - 3.6-11.8 HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 4.1-10.8 HD2 ARG 70 - HB2 ARG 374 far 0 81 0 - 4.4-12.8 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 5.2-16.5 HD2 ARG 70 - HB3 GLU 381 far 0 63 0 - 6.5-17.6 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 6.7-15.9 QD ARG 74 - HB3 GLU 381 far 0 79 0 - 7.0-17.8 QD ARG 74 - HB3 GLU 81 far 0 79 0 - 7.1-15.3 HA LEU 73 - HB3 GLU 381 far 0 48 0 - 7.9-16.3 HA LEU 73 - HB3 GLU 81 far 0 48 0 - 8.2-15.0 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 19 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 74 - HB2 ARG 374 far 10 100 10 - 1.9-11.6 QG ARG 66 - HB3 GLU 381 far 0 85 0 - 3.5-16.1 QG ARG 66 - HB3 GLU 81 far 0 85 0 - 4.0-14.9 QG ARG 74 - HB3 GLU 81 far 0 86 0 - 5.0-14.5 QG ARG 66 - HB2 ARG 74 far 0 100 0 - 6.7-15.1 QB ALA 43 - HB2 ARG 374 far 0 78 0 - 7.1-13.6 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 7.6-10.8 QG ARG 74 - HB3 GLU 381 far 0 86 0 - 7.6-16.4 QG ARG 66 - HB3 GLU 413 far 0 75 0 - 7.7-13.7 QG ARG 66 - HB2 ARG 374 far 0 100 0 - 8.1-15.7 QB ALA 95 - HB3 GLU 413 far 0 46 0 - 8.9-14.2 QG ARG 66 - HB3 GLU 113 far 0 75 0 - 8.9-12.9 QB ALA 95 - HB3 GLU 113 far 0 46 0 - 9.1-13.7 HG12 ILE 100 - HB3 GLU 413 far 0 70 0 - 10.0-19.8 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 17 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 74 - HB3 ARG 374 far 5 100 5 - 1.8-11.8 QB ALA 43 - HB3 GLU 341 far 2 68 3 - 1.8-15.7 HG LEU 45 - HB3 GLU 41 far 0 54 0 - 3.8-9.2 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 5.3-6.1 QG ARG 74 - HB3 GLU 341 far 0 93 0 - 6.8-19.5 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 7.0-15.5 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.8-11.4 QB ALA 43 - HB3 ARG 374 far 0 78 0 - 7.9-13.2 QG ARG 66 - HB3 ARG 374 far 0 100 0 - 7.9-16.2 HG LEU 45 - HB3 GLU 341 far 0 54 0 - 9.3-20.7 QG ARG 66 - HB3 GLU 341 far 0 92 0 - 9.5-17.3 QG ARG 66 - HB3 GLU 41 far 0 92 0 - 9.7-16.1 Violated in 0 structures by 0.00 A. Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A): 1 out of 9 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 74 - HB3 ARG 374 far 5 100 5 - 2.0-12.0 QB ARG 46 - HB3 GLU 341 far 0 93 0 - 4.5-20.3 HB3 GLU 81 - HB3 ARG 74 far 0 89 0 - 5.7-17.4 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 8.8-11.3 HB2 LEU 65 - HB3 GLU 41 far 0 63 0 - 9.2-17.0 HB3 GLU 81 - HB3 ARG 374 far 0 89 0 - 9.3-17.3 HB2 ARG 74 - HB3 GLU 341 far 0 93 0 - 9.8-19.6 HB3 PRO 112 - HB3 GLU 341 far 0 83 0 - 9.9-22.7 Violated in 0 structures by 0.00 A. Peak 2667 from c13no.peaks (1.80, 1.92, 29.25 ppm; 2.76 A): 1 out of 26 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 84 - HB2 ARG 74 far 9 89 10 - 1.7-11.7 HB3 ARG 74 - HB2 ARG 374 far 5 100 5 - 2.0-12.0 QE MET 83 - HB2 ARG 74 far 3 63 5 - 2.3-6.8 HG LEU 86 - HB3 GLU 381 far 0 85 0 - 3.3-16.3 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 3.4-7.5 HG3 PRO 112 - HB3 GLU 413 far 0 56 0 - 3.6-8.7 QE MET 83 - HB2 ARG 374 far 0 63 0 - 3.7-10.3 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 4.0-7.3 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 4.6-14.0 HG LEU 84 - HB2 ARG 374 far 0 89 0 - 4.8-11.8 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 5.0-11.8 QE MET 83 - HB3 GLU 381 far 0 48 0 - 5.2-14.6 HB3 ARG 74 - HB3 GLU 81 far 0 85 0 - 5.7-17.4 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 5.9-11.3 QE MET 83 - HB3 GLU 81 far 0 48 0 - 6.2-8.8 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 6.6-11.2 HG LEU 87 - HB3 GLU 381 far 0 84 0 - 6.7-12.9 HG3 PRO 112 - HB3 GLU 381 far 0 65 0 - 7.9-16.3 HG LEU 84 - HB3 GLU 381 far 0 71 0 - 8.0-13.5 HG LEU 86 - HB2 ARG 74 far 0 100 0 - 8.1-14.6 HG LEU 87 - HB2 ARG 374 far 0 99 0 - 8.2-12.9 HG LEU 86 - HB3 GLU 113 far 0 75 0 - 8.8-18.6 HB3 ARG 74 - HB3 GLU 381 far 0 85 0 - 9.3-17.3 HG2 ARG 123 - HB3 GLU 413 far 0 56 0 - 9.4-22.0 HB3 GLU 41 - HB2 ARG 374 far 0 99 0 - 9.8-19.6 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 2 assignments used, quality = 0.00: H LEU 87 + QD ARG 74 far 0 73 0 - 7.3-13.9 H LEU 87 + QD ARG 374 far 0 73 0 - 9.4-16.4 Violated in 20 structures by 5.95 A. Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.50 A increased from 5.03 A): 3 out of 4 assignments used, quality = 0.63: H ARG 78 + QD ARG 74 OK 35 87 55 72 3.3-6.1 2673/2.1=59, 296/311=25, 8.6/2701=5, 8.6/1000=5 H LEU 73 + QD ARG 74 OK 25 89 33 88 4.0-6.5 289/5.1=49, 8.1=32, 754/7.7=27, 1936/8.3=20...(8) H LEU 73 + QD ARG 374 OK 25 89 33 85 2.7-12.2 2707/5.7=42, 2703/5.7=40, 106/7.9=29, 289/5.2=13...(9) H ARG 78 - QD ARG 374 far 7 87 8 - 4.6-14.1 Violated in 0 structures by 0.00 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 2 assignments used, quality = 0.00: H LEU 84 + HA ARG 74 far 0 98 0 - 4.2-10.3 H LEU 84 + HA ARG 374 far 0 98 0 - 5.1-13.0 Violated in 20 structures by 3.85 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 0 out of 5 assignments used, quality = 0.00: H TRP 72 + HA ARG 374 poor 19 93 20 - 1.7-11.6 H TRP 72 + HA ARG 74 far 7 93 8 - 4.8-6.9 HZ2 TRP 72 + HA ARG 374 far 0 100 0 - 6.8-12.8 HZ2 TRP 72 + HA ARG 74 far 0 100 0 - 8.0-10.8 H GLU 67 + HA ARG 374 far 0 63 0 - 8.5-14.8 Violated in 13 structures by 0.60 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 7 assignments used, quality = 0.00: H LEU 84 + HB3 ARG 74 far 2 97 3 - 3.0-11.5 H ARG 78 + HB3 ARG 374 far 0 97 0 - 4.0-13.6 H ARG 78 + HB3 ARG 74 far 0 97 0 - 4.1-9.1 H LEU 84 + HB3 ARG 374 far 0 97 0 - 5.3-14.8 H LEU 84 + HB3 GLU 341 far 0 87 0 - 6.1-19.2 H CYS 49 + HB3 GLU 341 far 0 89 0 - 9.3-19.5 H ARG 78 + HB3 GLU 341 far 0 88 0 - 9.7-21.6 Violated in 20 structures by 2.33 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 5.23 A increased from 4.18 A): 1 out of 6 assignments used, quality = 0.70: H ARG 78 + QG ARG 74 OK 70 100 90 78 3.2-6.0 2714/6.3=30, 296/7.7=29, 300/8.1=25, 4.3/8198=25 H LEU 84 - QG ARG 74 far 6 83 8 - 2.9-10.0 H ARG 78 - QG ARG 374 far 2 100 3 - 4.1-13.4 H LEU 84 - QG ARG 374 far 0 83 0 - 6.4-13.2 H CYS 49 - HG LEU 45 far 0 60 0 - 6.7-9.8 H CYS 49 - HG LEU 345 far 0 60 0 - 10.0-17.8 Violated in 2 structures by 0.05 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 2 out of 6 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 22 97 28 83 1.6-6.1 3.2/2684=36, 5.1/313=28, ~2677=28, 5.9=22...(9) QD ARG 74 - HD2 PRO 375 far 7 97 8 - 2.0-9.9 HD3 ARG 70 - HD2 PRO 375 far 4 83 5 - 2.5-11.9 HD3 PRO 75 - HD2 PRO 375 far 0 99 0 - 3.7-8.8 HD3 ARG 70 - HD2 PRO 75 far 0 83 0 - 5.0-10.5 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 0 out of 7 assignments used, quality = 0.00: HG3 ARG 70 + HA PRO 375 far 14 96 15 - 3.0-12.2 HB3 ARG 78 + HA PRO 75 far 7 96 8 - 3.9-7.4 HG3 ARG 70 + HA PRO 75 far 2 96 3 - 3.9-11.8 ?HB3 LEU 73 + HA PRO 375 far 1 57 3 - 4.5-12.1 HB3 ARG 78 + HA PRO 375 far 0 96 0 - 5.7-16.6 HB3 LEU 68 + HA PRO 375 far 0 71 0 - 10.0-19.0 Violated in 9 structures by 0.37 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 1 out of 9 assignments used, quality = 0.25: HB3 ARG 74 + HD3 PRO 75 OK 25 76 38 89 1.9-4.9 2684/1.8=52, 4.8=48, 3.9/2704=31, 1012/2705=20...(8) HG LEU 84 - HD3 PRO 75 far 15 100 15 - 2.4-9.5 HB3 ARG 74 - HD3 PRO 375 far 13 76 18 - 1.7-10.0 HG LEU 84 - HD3 PRO 375 far 0 100 0 - 4.3-12.4 HG LEU 87 - HD3 PRO 375 far 0 96 0 - 5.2-12.3 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 5.5-11.4 HG LEU 86 - HD3 PRO 375 far 0 92 0 - 7.1-17.5 HB3 GLU 41 - HD3 PRO 375 far 0 71 0 - 8.4-21.0 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 8.9-16.0 Violated in 15 structures by 0.56 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 0 out of 8 assignments used, quality = 0.00: HG3 ARG 70 + HD3 PRO 375 poor 20 100 20 - 1.9-11.1 HG3 ARG 70 + HD3 PRO 75 far 17 100 18 - 2.7-9.2 ?HB3 LEU 73 + HD3 PRO 375 poor 15 58 25 - 3.5-10.6 ?HB3 LEU 73 + HD3 PRO 75 far 6 58 10 - 3.1-6.2 HB3 ARG 78 + HD3 PRO 375 far 0 100 0 - 5.0-16.6 HB3 ARG 78 + HD3 PRO 75 far 0 100 0 - 6.6-10.6 HB3 LEU 68 + HD3 PRO 375 far 0 90 0 - 8.3-15.7 HB3 LEU 68 + HD3 PRO 75 far 0 90 0 - 8.9-14.9 Violated in 9 structures by 0.28 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.27: HB2 LEU 73 + HD3 PRO 375 OK 27 95 38 77 2.7-12.2 4.0/2703=52, 1.8/2681=31, 4.6/2704=10, 998/4.8=7...(9) ?HB3 LEU 73 - HD3 PRO 375 poor 18 91 38 54 3.5-10.6 752/2703=34, 998/4.8=9, 243/7.8=6, 242/7.8=6...(8) ?HB3 LEU 73 - HD3 PRO 75 poor 18 91 20 - 3.1-6.2 HB2 LEU 73 - HD3 PRO 75 poor 18 95 23 83 2.6-7.5 4.6/2704=43, 6.8/2677=33, 1.8/2681=32, 7.6=25 Violated in 14 structures by 3.15 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 4.95 A increased from 3.96 A): 1 out of 8 assignments used, quality = 0.90: QD1 LEU 84 + HD3 PRO 75 OK 90 100 90 100 1.6-5.9 8315=100, 3006/1.8=99, 2697/2.9=79, 3007/3.6=64...(10) QD1 LEU 84 - HD3 PRO 375 poor 18 100 33 55 2.5-8.9 8312/7.8=26, 3067/7.8=25, 3026/4.8=11, 1933/7.8=8 QD1 LEU 87 - HD3 PRO 375 far 15 100 15 - 3.7-11.0 ?HB3 LEU 73 - HD3 PRO 75 poor 14 95 28 54 3.1-6.2 1003/4.8=32, 1918/6.9=12, 1932/6.9=10, 1901/7.6=8 ?HB3 LEU 73 - HD3 PRO 375 poor 9 95 40 24 3.5-10.6 1901/2679=7, 1003/4.8=7, 1003/2704=7, 1918/7.8=3...(6) QD1 LEU 87 - HD3 PRO 75 far 7 100 8 - 3.3-10.2 QD2 LEU 89 - HD3 PRO 375 far 0 99 0 - 9.5-18.5 QD1 LEU 65 - HD3 PRO 375 far 0 98 0 - 9.5-15.8 Violated in 3 structures by 0.09 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.50 A increased from 5.08 A): 2 out of 4 assignments used, quality = 0.64: ?HB3 LEU 73 + HD3 PRO 75 OK 41 100 45 90 3.1-6.2 999/4.8=60, 1933/8315=31, 753/7.4=22, 1899/6.7=19...(8) ?HB3 LEU 73 + HD3 PRO 375 OK 39 100 53 74 3.5-10.6 753/2703=37, 999/4.8=26, 999/2704=12, 1911/2679=11...(10) QG1 VAL 88 - HD3 PRO 375 far 0 68 0 - 7.9-15.2 QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 9.5-14.9 Violated in 5 structures by 0.07 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 0 out of 10 assignments used, quality = 0.00: HG3 ARG 70 + HD2 PRO 75 poor 20 100 20 - 2.6-9.3 HG3 ARG 70 + HD2 PRO 375 far 17 100 18 - 2.3-11.5 ?HB3 LEU 73 + HD2 PRO 375 far 10 58 18 - 3.4-9.1 ?HB3 LEU 73 + HD2 PRO 75 far 3 58 5 - 4.0-7.2 HB3 ARG 78 + HD2 PRO 375 far 0 100 0 - 4.6-15.1 HB3 ARG 78 + HD2 PRO 75 far 0 100 0 - 6.6-10.8 HB3 LEU 68 + HD2 PRO 375 far 0 90 0 - 8.3-16.7 HB3 LEU 68 + HD2 PRO 75 far 0 90 0 - 8.8-15.7 HB2 ARG 44 + HD2 PRO 375 far 0 60 0 - 9.7-17.6 QB ALA 63 + HD2 PRO 375 far 0 87 0 - 9.8-18.9 Violated in 7 structures by 0.29 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.47: QD1 LEU 84 + HD2 PRO 75 OK 47 93 50 100 1.9-5.9 3006=93, 8315/1.8=90, 2697/2.9=59, 2695/3.6=45...(9) ?HB3 LEU 73 - HD2 PRO 375 far 17 96 18 - 3.4-9.1 QD1 LEU 84 - HD2 PRO 375 far 9 93 10 - 2.7-8.1 ?HB3 LEU 73 - HD2 PRO 75 far 5 96 5 - 4.0-7.2 QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 4.7-10.3 QD1 LEU 87 - HD2 PRO 375 far 0 93 0 - 4.9-10.3 Violated in 10 structures by 0.51 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 4.54 A increased from 3.83 A): 1 out of 8 assignments used, quality = 0.66: HB3 ARG 74 + HD2 PRO 75 OK 66 76 88 100 1.6-4.8 2677/1.8=94, 4.8=86, 3.9/313=68, 1012/310=41...(7) HB3 ARG 74 - HD2 PRO 375 poor 17 76 23 - 2.8-8.4 HG LEU 84 - HD2 PRO 75 far 12 100 13 - 3.4-8.8 HG LEU 84 - HD2 PRO 375 far 5 100 5 - 4.2-11.5 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 5.9-11.4 HG LEU 87 - HD2 PRO 375 far 0 96 0 - 6.1-12.1 HB3 GLU 41 - HD2 PRO 375 far 0 71 0 - 7.9-19.6 HG LEU 86 - HD2 PRO 375 far 0 92 0 - 8.8-16.4 Violated in 2 structures by 0.03 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 1 out of 9 assignments used, quality = 0.98: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 - HD2 PRO 375 poor 20 89 23 - 1.7-9.1 QB ARG 70 - HD2 PRO 75 far 16 89 18 - 1.9-7.3 QB GLU 76 - HD2 PRO 375 far 5 100 5 - 2.5-10.3 QB GLU 76 - HD2 PRO 75 far 0 100 0 - 3.9-6.0 QG PRO 75 - HD2 PRO 375 far 0 98 0 - 5.3-9.2 HB2 GLU 81 - HD2 PRO 75 far 0 87 0 - 5.4-14.1 QB GLN 82 - HD2 PRO 375 far 0 100 0 - 5.6-15.4 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 6.9-11.9 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 7 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 375 far 0 87 0 - 5.4-19.0 QB PRO 75 - HD2 PRO 375 far 0 100 0 - 5.8-9.7 QB GLU 67 - HD2 PRO 375 far 0 60 0 - 7.2-15.4 QB GLU 85 - HD2 PRO 75 far 0 57 0 - 7.9-13.1 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 8.3-15.0 QB GLU 85 - HD2 PRO 375 far 0 57 0 - 8.4-15.3 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 70 - HD2 PRO 75 far 17 100 18 - 2.2-7.5 HA ARG 70 - HD2 PRO 375 poor 12 100 23 54 2.5-9.3 319/2707=37, 314/313=12, 2610/2706=7, 1904/7.8=5...(6) Violated in 10 structures by 0.71 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 70 + HD3 PRO 375 far 17 99 18 - 2.8-9.8 HA ARG 70 + HD3 PRO 75 far 10 99 10 - 3.0-6.6 Violated in 15 structures by 0.81 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 6 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 375 far 8 76 10 - 1.3-13.3 HA GLN 71 - HD3 PRO 75 far 2 76 3 - 3.0-9.7 HD2 PRO 75 - HD3 PRO 375 far 0 100 0 - 3.7-8.8 HB3 SER 79 - HD3 PRO 375 far 0 100 0 - 5.6-17.1 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 6.7-13.1 Violated in 0 structures by 0.00 A. Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.86 A): 0 out of 0 assignments used, quality = 0.00: Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A): 0 out of 4 assignments used, quality = 0.00: HB2 LYS 80 + HA PRO 75 far 0 100 0 - 4.7-7.3 QB ARG 66 + HA PRO 375 far 0 99 0 - 6.5-13.4 QB ARG 66 + HA PRO 75 far 0 99 0 - 6.6-13.3 HB2 LYS 80 + HA PRO 375 far 0 100 0 - 7.2-15.0 Violated in 20 structures by 2.60 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 9 assignments used, quality = 0.00: HB3 ARG 74 + HA PRO 375 far 2 99 3 - 3.6-11.6 HG LEU 84 + HA PRO 75 far 2 95 3 - 3.0-7.2 HB3 ARG 74 + HA PRO 75 far 0 99 0 - 4.0-6.2 HG LEU 87 + HA PRO 75 far 0 100 0 - 5.7-11.0 HG LEU 84 + HA PRO 375 far 0 95 0 - 7.0-12.0 HG LEU 86 + HA PRO 75 far 0 100 0 - 7.5-14.7 HG LEU 86 + HA PRO 375 far 0 100 0 - 7.6-18.3 HG LEU 87 + HA PRO 375 far 0 100 0 - 7.8-14.2 HB3 GLU 41 + HA PRO 375 far 0 97 0 - 8.7-23.1 Violated in 19 structures by 1.15 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 4.95 A increased from 3.96 A): 3 out of 9 assignments used, quality = 0.96: QG1 VAL 77 + HA PRO 75 OK 83 100 85 98 2.3-5.4 2764/2714=64, 1007/3.5=53, 2763/6.4=39, 2779/7.2=32...(9) QG2 VAL 77 + HA PRO 75 OK 65 95 73 96 2.8-6.4 4.3/2714=60, 1737/6.4=38, 1741/3.5=37, 1730/1643=37...(8) QG1 VAL 77 + HA PRO 375 OK 24 100 33 75 1.8-11.0 ~1731=38, 3146/3.5=29, 8196/8.8=18, 2770/3.5=16...(8) QG2 VAL 77 - HA PRO 375 poor 19 95 23 90 4.1-13.2 1735/3.6=57, 1731/3.5=57, ~3146=19, 1741/3.5=15...(6) ?HB3 LEU 73 - HA PRO 375 far 15 100 15 - 4.5-12.1 ?HB3 LEU 73 - HA PRO 75 far 5 100 5 - 4.9-8.0 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 5.8-10.4 QD2 LEU 86 - HA PRO 375 far 0 98 0 - 6.2-13.9 QG1 VAL 88 - HA PRO 375 far 0 99 0 - 9.3-15.9 Violated in 1 structures by 0.00 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.75 A increased from 4.48 A): 1 out of 6 assignments used, quality = 0.86: QD1 LEU 84 + HA PRO 75 OK 86 98 88 100 1.9-5.5 3007=97, 2697/2.2=84, 8315/3.6=82, 1636/1643=79...(10) ?HB3 LEU 73 - HA PRO 375 far 7 96 8 - 4.5-12.1 QD1 LEU 84 - HA PRO 375 far 2 98 3 - 4.4-9.2 QD1 LEU 87 - HA PRO 75 far 0 98 0 - 4.9-8.7 QD1 LEU 87 - HA PRO 375 far 0 98 0 - 5.9-12.2 Violated in 1 structures by 0.04 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 0 out of 4 assignments used, quality = 0.00: HB2 LYS 80 + QB PRO 75 far 0 100 0 - 3.2-6.4 QB ARG 66 + QB PRO 375 far 0 99 0 - 4.8-12.3 QB ARG 66 + QB PRO 75 far 0 99 0 - 4.8-12.2 HB2 LYS 80 + QB PRO 375 far 0 100 0 - 8.3-13.8 Violated in 20 structures by 1.46 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.28 A increased from 4.03 A): 1 out of 9 assignments used, quality = 0.83: QD1 LEU 84 + QB PRO 75 OK 83 98 85 99 1.7-6.0 8315/2.9=83, 3006/2.9=74, 3007/2.2=62, 1008/3.9=37...(8) QD1 LEU 87 - QB PRO 75 far 2 98 3 - 3.9-8.7 QD1 LEU 84 - QB PRO 375 far 2 98 3 - 4.2-9.1 ?HB3 LEU 73 - QB PRO 375 far 2 96 3 - 4.3-11.2 QD1 LEU 87 - QB PRO 375 far 0 98 0 - 4.6-11.6 QD1 LEU 65 - QB PRO 375 far 0 100 0 - 8.8-15.6 QD2 LEU 89 - QB PRO 375 far 0 97 0 - 9.3-18.6 QD2 LEU 89 - QB PRO 75 far 0 97 0 - 9.5-17.3 Violated in 2 structures by 0.12 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 HA PRO 75 - QG PRO 375 far 0 100 0 - 4.9-9.7 HA GLN 107 - HG LEU 93 far 0 73 0 - 8.6-14.4 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 18 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 71 - QG PRO 375 far 9 76 13 - 2.2-11.8 HA GLN 71 - QG PRO 75 far 8 76 10 - 1.7-10.7 HA PRO 112 - HG LEU 93 poor 7 73 30 32 1.5-10.6 3279/2.1=24, ~3796=7, 442/5.2=4 HA PHE 92 - HG LEU 93 far 2 94 3 - 3.8-7.7 HA GLN 105 - HG LEU 93 far 1 58 3 - 3.4-9.6 HA PRO 112 - HG LEU 393 far 0 73 0 - 4.3-8.2 HB3 SER 79 - QG PRO 375 far 0 100 0 - 4.6-16.1 HA PHE 92 - HG LEU 393 far 0 94 0 - 5.1-10.3 HD2 PRO 75 - QG PRO 375 far 0 100 0 - 5.3-9.2 HB3 SER 111 - HG LEU 93 far 0 95 0 - 5.5-13.6 HB3 SER 111 - HG LEU 393 far 0 95 0 - 5.9-11.4 HB3 SER 79 - QG PRO 75 far 0 100 0 - 6.7-10.9 HA GLN 105 - HG LEU 393 far 0 58 0 - 7.0-12.2 HA ILE 100 - HG LEU 393 far 0 94 0 - 7.6-18.1 QA GLY 121 - HG LEU 393 far 0 66 0 - 8.4-17.2 HA ILE 100 - HG LEU 93 far 0 94 0 - 8.7-13.8 QA GLY 121 - HG LEU 93 far 0 66 0 - 8.8-16.1 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.97: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-3.5 2.9=100 QD ARG 74 + QB PRO 75 OK 25 99 28 90 2.5-7.0 ~2677=39, ~2684=35, 7.4=27, 311/3.9=26...(10) HD3 ARG 70 - QB PRO 375 far 9 71 13 - 3.4-12.0 QD ARG 74 - QB PRO 375 far 7 99 8 - 2.5-10.7 HD3 ARG 70 - QB PRO 75 far 4 71 5 - 3.4-11.6 HD3 PRO 75 - QB PRO 375 far 0 97 0 - 6.1-9.9 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 2 out of 7 assignments used, quality = 1.00: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 QD ARG 74 + QG PRO 75 OK 25 97 30 85 2.3-6.9 ~2677=38, ~2684=33, 7.0=23, 311/4.8=17...(9) QD ARG 74 - QG PRO 375 far 14 97 15 - 2.3-10.1 HD3 ARG 70 - QG PRO 375 far 12 83 15 - 1.7-11.8 HD3 ARG 70 - QG PRO 75 far 2 83 3 - 3.1-11.1 HD3 PRO 75 - QG PRO 375 far 0 99 0 - 5.4-9.6 HD2 ARG 44 - QG PRO 75 far 0 100 0 - 10.0-17.9 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 = 0.36: H LEU 73 + HD3 PRO 375 OK 36 100 38 97 2.7-12.0 2707/1.8=86, 106/7.8=27, 4.0/2679=26, 4.0/2681=25...(11) H LEU 73 - HD3 PRO 75 far 15 100 15 - 2.3-7.1 Violated in 13 structures by 2.69 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.36 A increased from 4.10 A): 2 out of 2 assignments used, quality = 0.88: H ARG 74 + HD3 PRO 75 OK 85 100 85 100 1.9-4.9 313/1.8=94, 4.8=75, 3.9/2677=61, 305/2705=28...(13) H ARG 74 + HD3 PRO 375 OK 20 100 28 73 2.9-10.6 4.6/2703=37, 4.6/2679=17, 4.6/2681=16, 2706/1.8=14...(10) Violated in 3 structures by 0.05 A. Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.97: H GLU 76 + HD3 PRO 75 OK 97 97 100 100 2.6-4.0 310/1.8=93, 5.6=87, 2719/2.2=86, 1012/4.8=66...(10) H GLU 76 - HD3 PRO 375 far 7 97 8 - 4.7-11.4 Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.62 A increased from 4.10 A): 2 out of 2 assignments used, quality = 0.96: H ARG 74 + HD2 PRO 75 OK 95 100 95 100 2.1-4.7 313=100, 2704/1.8=68, 3.9/2684=56, 292/310=40...(12) H ARG 74 + HD2 PRO 375 OK 24 100 28 87 2.7-8.9 4.6/2707=45, 2610/2687=44, 1739/1735=25, 2704/1.8=16...(10) 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 = 0.29: H LEU 73 + HD2 PRO 375 OK 29 100 30 95 2.5-10.7 2703/1.8=73, 319/2687=55, 106/7.8=23, 290/313=17...(10) H LEU 73 - HD2 PRO 75 far 17 100 18 - 2.3-7.0 Violated in 15 structures by 2.86 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.40 A increased from 4.14 A): 1 out of 4 assignments used, quality = 0.71: H ARG 78 + HA PRO 75 OK 71 83 90 95 3.0-4.7 1647/1643=60, 306/3.5=45, 300/5.3=28, 295/6.4=26...(9) H LEU 84 - HA PRO 75 far 5 100 5 - 4.1-8.7 H ARG 78 - HA PRO 375 far 0 83 0 - 6.8-14.4 H LEU 84 - HA PRO 375 far 0 100 0 - 7.3-13.4 Violated in 2 structures by 0.03 A. Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2716 from c13no.peaks (8.38, 4.35, 64.12 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 2717 from c13no.peaks (9.82, 4.35, 64.12 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.97: H GLU 76 + HA PRO 75 OK 97 97 100 100 2.9-3.6 3.5=100 H GLU 76 - HA PRO 375 far 0 97 0 - 6.4-10.7 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 4.65 A increased from 3.72 A): 2 out of 4 assignments used, quality = 0.96: H LEU 93 + HG LEU 93 OK 95 97 98 100 1.6-4.7 3294/2.1=82, 765/3.0=82, 5.2=73, 766/2.1=63...(17) H LEU 93 + HG LEU 393 OK 26 97 28 95 3.5-7.5 3300/2.1=35, 3281/3.0=27, 2.9/874=21, 4.6/3284=19...(22) H LEU 62 - HG LEU 93 far 0 85 0 - 6.5-14.4 H LEU 62 - HG LEU 393 far 0 85 0 - 7.2-12.7 Violated in 1 structures by 0.00 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 1.7-3.3 4.8=100 H GLU 76 - QG PRO 375 far 7 100 8 - 3.1-9.8 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 2 out of 9 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 2.2-2.9 3.2=70, 1611/1.8=52, 3.2/2734=29, 4.0/233=25...(17) QD1 LEU 122 - HG13 ILE 100 far 0 87 0 - 3.1-7.3 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 3.4-5.5 QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 4.3-9.2 QD1 ILE 100 - HG13 ILE 400 far 0 99 0 - 7.6-12.7 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 7.8-10.7 QQG VAL 104 - HG13 ILE 400 far 0 92 0 - 8.2-12.0 QG2 ILE 100 - HG13 ILE 400 far 0 95 0 - 8.5-13.5 Violated in 0 structures by 0.00 A. Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 1 out of 5 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 100 far 0 99 0 - 4.9-8.4 HG12 ILE 100 - QD1 ILE 400 far 0 100 0 - 8.0-12.5 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 8.0-14.9 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 9.1-11.9 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 - 7.6-12.7 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 400 far 0 71 0 - 8.3-14.4 QD1 LEU 65 + QD1 ILE 400 far 0 98 0 - 9.0-11.4 QD1 LEU 65 + QD1 ILE 100 far 0 98 0 - 9.2-11.8 QD2 LEU 89 + QD1 ILE 100 far 0 71 0 - 9.8-13.5 Violated in 20 structures by 6.06 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 0 out of 13 assignments used, quality = 0.00: HG3 GLN 101 + QD1 ILE 100 far 5 96 5 - 3.2-6.4 HB3 PRO 58 + QD1 ILE 400 far 2 97 3 - 3.1-5.3 HG3 GLN 101 + QD1 ILE 400 far 0 96 0 - 3.7-13.7 HB2 GLN 101 + QD1 ILE 100 far 0 99 0 - 3.8-6.0 QB GLU 99 + QD1 ILE 100 far 0 85 0 - 3.9-5.6 HB2 GLN 101 + QD1 ILE 400 far 0 99 0 - 4.8-15.6 QB GLN 105 + QD1 ILE 100 far 0 57 0 - 5.7-8.9 QB GLN 105 + QD1 ILE 400 far 0 57 0 - 5.9-15.7 HB3 PRO 58 + QD1 ILE 100 far 0 97 0 - 6.1-10.0 HB2 GLU 125 + QD1 ILE 100 far 0 99 0 - 6.9-13.5 QB GLU 99 + QD1 ILE 400 far 0 85 0 - 8.6-14.9 QG PRO 126 + QD1 ILE 400 far 0 100 0 - 8.7-20.6 QG PRO 126 + QD1 ILE 100 far 0 100 0 - 9.6-13.2 Violated in 17 structures by 0.38 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 11 assignments used, quality = 0.87: HG2 PRO 97 + QD1 ILE 100 OK 83 97 85 100 2.3-3.9 2.3/2728=63, 3385=63, 2.3/2731=45, 2.3/2727=30...(22) HB VAL 119 + QD1 ILE 100 OK 27 73 65 56 1.7-4.2 3.0/2730=29, ~3953=24, ~3945=18 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 6.6-12.6 HB VAL 119 - QD1 ILE 400 far 0 73 0 - 7.1-10.7 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 7.7-11.9 HG3 GLU 114 - QD1 ILE 400 far 0 73 0 - 8.6-14.3 HG3 GLU 114 - QD1 ILE 100 far 0 73 0 - 8.9-13.0 HG2 PRO 97 - QD1 ILE 400 far 0 97 0 - 9.0-13.4 HB2 PRO 126 - QD1 ILE 400 far 0 87 0 - 9.0-23.1 QG GLU 125 - QD1 ILE 400 far 0 97 0 - 9.4-19.1 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.05 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.93: HB2 PRO 97 + QD1 ILE 100 OK 93 97 95 100 3.5-5.1 3.0/2728=93, 3395/2.1=81, 2.3/2726=74, 3.0/2731=70...(20) HB2 PRO 97 - QD1 ILE 400 far 0 97 0 - 7.8-15.3 Violated in 2 structures by 0.02 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.6-2.7 1.8/2731=50, 2.3/2726=47, 3327/3472=38, 228/8114=32...(21) QD ARG 103 - QD1 ILE 100 far 0 99 0 - 4.7-8.4 HD3 PRO 97 - QD1 ILE 400 far 0 100 0 - 7.6-12.2 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 7.7-10.7 QD ARG 103 - QD1 ILE 400 far 0 99 0 - 9.6-16.3 HB2 PHE 50 - QD1 ILE 400 far 0 81 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 4.06 A increased from 3.82 A): 1 out of 2 assignments used, quality = 0.84: QD ARG 123 + QD1 ILE 100 OK 84 100 98 86 2.6-4.0 4026=73, 4040/8114=32, ~3554=8, ~3555=6...(7) QD ARG 123 - QD1 ILE 400 far 0 100 0 - 6.3-12.8 Violated in 0 structures by 0.00 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 5.00 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.83: HA VAL 119 + QD1 ILE 100 OK 83 92 98 93 3.5-5.0 3945/2.1=66, 3948/3472=51, ~3953=45, 3.0/2726=22 HA VAL 119 - QD1 ILE 400 far 0 92 0 - 8.7-12.1 Violated in 2 structures by 0.00 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 2 out of 18 assignments used, quality = 0.94: HD2 PRO 97 + QD1 ILE 100 OK 92 100 93 100 2.7-3.7 1.8/2728=80, 3412=67, 2.3/2726=54, 3413/3472=36...(20) HD3 PRO 58 + QD1 ILE 400 OK 26 100 48 55 1.6-4.9 2161/3486=27, 2160/3485=26, 3481/2.1=10, 866/3487=3...(6) HD3 PRO 58 - QD1 ILE 100 far 2 100 3 - 3.5-11.6 HA GLU 54 - QD1 ILE 400 far 0 92 0 - 4.2-5.8 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 4.8-8.0 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 5.0-10.9 HA3 GLY 94 - QD1 ILE 400 far 0 63 0 - 5.2-15.3 HD3 PRO 98 - QD1 ILE 400 far 0 85 0 - 5.4-17.2 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 5.8-16.5 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 6.3-7.3 HD2 PRO 97 - QD1 ILE 400 far 0 100 0 - 7.9-12.5 HA GLU 113 - QD1 ILE 400 far 0 87 0 - 8.1-14.0 HA GLU 113 - QD1 ILE 100 far 0 87 0 - 8.6-11.9 HA GLU 54 - QD1 ILE 100 far 0 92 0 - 8.7-14.6 QA GLY 128 - QD1 ILE 400 far 0 78 0 - 8.8-23.8 HA VAL 104 - QD1 ILE 400 far 0 85 0 - 9.5-14.9 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 9.5-13.1 HD3 PRO 112 - QD1 ILE 400 far 0 97 0 - 9.6-16.2 Violated in 0 structures by 0.00 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 4.37 A increased from 3.49 A): 1 out of 5 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 3.4-4.2 4.2=100 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 7.9-10.5 HA GLU 90 - QD1 ILE 400 far 0 85 0 - 8.3-18.8 HA PHE 92 - QD1 ILE 400 far 0 68 0 - 8.4-14.7 HA ILE 100 - QD1 ILE 400 far 0 99 0 - 9.1-14.0 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 2.8-3.8 3.9=93, 1617/3.2=65, 3.0/233=64, ~237=38...(19) HA GLU 90 - HG13 ILE 400 far 0 95 0 - 10.0-23.2 Violated in 0 structures by 0.00 A. Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.6-2.9 3.0=100 H GLU 76 - HA GLU 376 far 0 100 0 - 6.8-11.6 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 2 assignments used, quality = 1.00: H GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.4-4.3 1005=97, 1011/1.8=90, 3.0/2744=80, 294/5.0=56...(10) H GLU 76 - HG2 GLU 376 far 0 100 0 - 5.8-11.6 Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.9 3.1=100 H GLU 76 - QB GLU 376 far 2 100 3 - 4.1-10.2 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 2 assignments used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.8-4.4 1011=99, 1005/1.8=90, 294/2755=61, ~2744=56...(11) H GLU 76 - HG3 GLU 376 far 0 100 0 - 5.2-11.0 Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 4.25 A increased from 3.40 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 2.9-4.2 3.9=100 HG3 GLU 76 - HA GLU 376 far 0 100 0 - 4.8-12.5 HG2 PRO 40 - HA GLU 76 far 0 81 0 - 7.7-20.3 HG2 PRO 40 - HA GLU 376 far 0 81 0 - 8.6-20.2 Violated in 0 structures by 0.00 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.71 A increased from 3.50 A): 1 out of 3 assignments used, quality = 0.85: HG2 GLU 76 + HA GLU 76 OK 85 99 88 98 2.5-3.9 2748=88, 1005/3.0=45, ~1011=33, ~2741=28...(8) HG2 GLU 76 - HA GLU 376 far 0 99 0 - 5.6-13.3 HG2 GLU 81 - HA GLU 76 far 0 73 0 - 9.0-14.8 Violated in 3 structures by 0.02 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 GLU 76 - QB GLU 376 far 0 100 0 - 3.8-10.7 HG2 PRO 40 - QB GLU 76 far 0 81 0 - 5.3-18.1 HG2 PRO 40 - QB GLU 376 far 0 81 0 - 7.4-16.0 HG2 GLU 41 - QB GLU 76 far 0 63 0 - 9.2-20.9 Violated in 0 structures by 0.00 A. Peak 2746 from c13no.peaks (2.39, 1.99, 28.30 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.2-2.5 2.5=100 HG2 GLU 76 - QB GLU 376 far 2 99 3 - 3.4-11.5 HG2 GLU 81 - QB GLU 76 far 0 73 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 4.20 A increased from 3.96 A): 1 out of 10 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.9-4.2 3.9=100 HA ARG 103 - QG GLU 425 far 2 71 3 - 4.1-29.1 HA GLU 76 - HG3 GLU 376 far 0 100 0 - 4.8-12.5 HA LEU 118 - QG GLU 125 far 0 81 0 - 5.0-14.8 HA ARG 103 - QG GLU 125 far 0 71 0 - 5.6-15.7 HA GLU 60 - QG GLU 425 far 0 50 0 - 7.0-24.4 HA2 GLY 57 - QG GLU 425 far 0 76 0 - 8.2-18.4 HA LEU 118 - QG GLU 425 far 0 81 0 - 9.4-23.6 HA3 GLY 39 - HG3 GLU 76 far 0 93 0 - 9.5-22.0 HA GLU 67 - HG3 GLU 376 far 0 92 0 - 9.7-19.1 Violated in 3 structures by 0.00 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.86 A increased from 3.64 A): 1 out of 3 assignments used, quality = 0.97: HA GLU 76 + HG2 GLU 76 OK 97 100 98 100 2.5-3.9 2744=99, 3.0/1005=52, ~1011=36, ~2741=31...(8) HA GLU 76 - HG2 GLU 376 far 0 100 0 - 5.6-13.3 HA GLU 67 - HG2 GLU 376 far 0 92 0 - 9.1-19.4 Violated in 0 structures by 0.00 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 7 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 76 - HG3 GLU 376 far 0 99 0 - 3.9-10.7 QG GLN 105 - QG GLU 425 far 0 80 0 - 4.6-25.6 HB2 PRO 98 - QG GLU 425 far 0 81 0 - 6.2-31.6 HB2 PRO 98 - QG GLU 125 far 0 81 0 - 6.6-20.1 HG2 GLU 60 - QG GLU 425 far 0 74 0 - 8.7-25.1 HG2 GLN 101 - QG GLU 425 far 0 64 0 - 9.2-27.1 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 4 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 76 - HG2 GLU 376 far 0 100 0 - 3.9-10.7 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 7.2-18.2 HG2 PRO 40 - HG2 GLU 376 far 0 81 0 - 8.1-17.9 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 4.25 A increased from 3.58 A): 1 out of 20 assignments used, quality = 0.80: QG1 VAL 77 + HG3 GLU 76 OK 80 93 88 99 2.3-4.5 2779/1.8=91, 4.0/2755=44, 1007/1011=36, 672/7.0=21...(8) QG2 VAL 77 - HG3 GLU 76 poor 20 100 20 - 2.8-6.5 QG2 VAL 77 - HG3 GLU 376 far 12 100 13 - 1.8-10.7 QG1 VAL 77 - HG3 GLU 376 poor 8 93 28 31 1.8-9.6 ~1731=13, 2770/1011=10, 3146/7.3=6, 2754/1.8=4 QD2 LEU 122 - QG GLU 125 far 8 60 13 - 3.0-9.8 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 4.5-9.8 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 4.8-10.4 QQG VAL 104 - QG GLU 425 far 0 68 0 - 5.2-18.1 QD1 LEU 122 - QG GLU 425 far 0 62 0 - 5.7-21.9 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 5.8-15.2 QD2 LEU 122 - QG GLU 425 far 0 60 0 - 5.9-23.0 QD2 LEU 118 - QG GLU 425 far 0 50 0 - 5.9-19.4 QQG VAL 104 - QG GLU 125 far 0 68 0 - 6.4-11.6 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 6.6-12.6 QG2 ILE 100 - QG GLU 425 far 0 76 0 - 8.1-21.1 QD1 ILE 100 - QG GLU 425 far 0 78 0 - 9.4-19.1 QG1 VAL 88 - QG GLU 125 far 0 66 0 - 9.7-22.6 QD2 LEU 86 - HG3 GLU 76 far 0 100 0 - 9.8-14.4 Violated in 3 structures by 0.02 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 4.44 A increased from 3.55 A): 2 out of 7 assignments used, quality = 0.92: QG1 VAL 77 + HG2 GLU 76 OK 88 93 95 99 1.9-4.5 2779=79, 2753/1.8=75, 2763/5.0=44, 5.7/2744=38...(8) QG2 VAL 77 + HG2 GLU 76 OK 37 100 38 99 3.5-6.6 2.1/2779=82, ~2753=51, 1737/5.0=49, 5.7/2744=38...(10) QG2 VAL 77 - HG2 GLU 376 far 10 100 10 - 2.5-10.8 QG1 VAL 77 - HG2 GLU 376 poor 7 93 23 36 2.5-9.5 ~1731=14, 2770/1005=11, 2753/1.8=7, 3146/7.3=7 QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 9.4-13.3 Violated in 1 structures by 0.01 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 5 assignments used, quality = 0.92: H VAL 77 + HG3 GLU 76 OK 92 100 93 100 2.3-5.2 1015/1.8=90, 1017/2.5=85, 5.0=85, 294/1011=73...(10) H VAL 77 - HG3 GLU 376 far 2 100 3 - 4.4-10.9 H ARG 123 - QG GLU 125 far 0 62 0 - 4.9-8.5 H ALA 117 - QG GLU 125 far 0 54 0 - 7.5-16.8 H ALA 61 - QG GLU 425 far 0 81 0 - 9.0-23.7 Violated in 2 structures by 0.04 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 3.1-4.0 4.0=100 H VAL 77 - QB GLU 376 far 2 97 3 - 4.3-11.6 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 2 assignments used, quality = 0.97: H VAL 77 + HA GLU 76 OK 97 97 100 100 2.5-3.4 3.6=100 H VAL 77 - HA GLU 376 far 0 97 0 - 7.1-13.0 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 4.37 A increased from 3.88 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 2.1-4.3 1024=100, 295/1016=74, 1738/2.1=70, 2764/2.1=63...(13) H LEU 84 - HB VAL 377 far 0 83 0 - 5.7-17.0 H LEU 84 - HB VAL 77 far 0 83 0 - 6.0-11.4 H ARG 78 - HB VAL 377 far 0 100 0 - 6.4-14.6 Violated in 2 structures by 0.01 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 2 out of 10 assignments used, quality = 0.94: QD PHE 92 + QG1 VAL 88 OK 88 100 90 98 2.4-5.5 1149/1159=58, 2395/8282=34, 4.5/2769=28, 147/2262=26...(21) QD PHE 92 + QG1 VAL 388 OK 54 100 55 99 2.1-6.4 468/4.3=53, 3200/6.5=36, 2395/8282=35, 6.8/1159=34...(23) HZ PHE 92 - QG1 VAL 388 far 3 62 5 - 4.7-9.5 HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 5.6-8.5 HE22 GLN 59 - QG1 VAL 388 far 0 99 0 - 7.5-10.9 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 7.5-11.6 H LEU 96 - QG1 VAL 388 far 0 91 0 - 7.5-12.8 H LEU 96 - QG1 VAL 88 far 0 91 0 - 7.5-11.8 H PHE 50 - QG1 VAL 388 far 0 70 0 - 8.3-12.4 H PHE 50 - QG1 VAL 88 far 0 70 0 - 8.5-11.3 Violated in 1 structures by 0.01 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QG1 VAL 388 far 4 84 5 - 4.7-9.2 QD PHE 47 + QG1 VAL 88 far 2 84 3 - 4.8-8.2 Violated in 20 structures by 1.25 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 1 out of 18 assignments used, quality = 0.28: QE PHE 47 + QG1 VAL 388 OK 28 99 30 94 3.0-7.6 95/3.2=70, ~3153=42, 2397/8282=29, 425/1169=15...(10) QE PHE 47 - QG1 VAL 88 poor 20 99 20 - 3.3-6.7 H TRP 72 - QG1 VAL 377 far 9 63 15 - 3.6-8.9 H GLU 67 - QG1 VAL 388 far 9 93 10 - 3.9-8.3 H TRP 72 - QG1 VAL 77 far 6 63 10 - 3.3-8.1 HZ2 TRP 72 - QG1 VAL 388 far 5 98 5 - 3.8-10.4 HH2 TRP 72 - QG1 VAL 388 far 0 73 0 - 4.7-11.7 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 5.1-9.9 H GLU 67 - QG1 VAL 88 far 0 93 0 - 5.3-7.6 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 5.7-9.6 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 5.9-9.5 HH2 TRP 72 - QG1 VAL 377 far 0 73 0 - 6.2-10.7 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 6.7-11.0 HZ2 TRP 72 - QG1 VAL 377 far 0 98 0 - 7.7-11.0 H TRP 72 - QG1 VAL 388 far 0 62 0 - 7.9-13.6 H TRP 72 - QG1 VAL 88 far 0 62 0 - 9.8-13.6 H GLU 67 - QG1 VAL 77 far 0 93 0 - 9.8-14.4 H GLU 67 - QG1 VAL 377 far 0 93 0 - 9.8-14.2 Violated in 17 structures by 1.70 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 1.5-2.9 4.0=82, 1737/2.1=75, 2.9/672=71, 1016/2.1=67...(14) H VAL 77 - QG1 VAL 377 far 0 97 0 - 3.9-9.2 H GLY 94 - QG1 VAL 388 far 0 88 0 - 4.9-10.0 H ALA 61 - QG1 VAL 88 far 0 100 0 - 5.4-9.0 H ALA 61 - QG1 VAL 388 far 0 100 0 - 5.6-8.7 H GLY 94 - QG1 VAL 88 far 0 88 0 - 5.9-8.6 Violated in 0 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 3.95 A): 1 out of 8 assignments used, quality = 0.85: H ARG 78 + QG1 VAL 77 OK 85 87 98 100 1.9-4.0 4.3=78, 1738/2.1=67, 3.6/672=65, 295/2763=54...(16) H LEU 84 - QG1 VAL 77 far 0 100 0 - 4.7-9.4 H ARG 78 - QG1 VAL 377 far 0 87 0 - 5.0-10.3 H LEU 84 - QG1 VAL 377 far 0 100 0 - 5.4-12.1 H LEU 84 - QG1 VAL 388 far 0 100 0 - 6.4-12.1 H LEU 84 - QG1 VAL 88 far 0 100 0 - 7.5-10.5 H CYS 49 - QG1 VAL 388 far 0 88 0 - 8.6-13.5 H CYS 49 - QG1 VAL 88 far 0 88 0 - 9.2-12.3 Violated in 2 structures by 0.01 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 2 out of 8 assignments used, quality = 0.78: H LEU 89 + QG1 VAL 88 OK 68 70 98 99 1.0-3.8 4.1=90, 3159/2.1=47, 1132/8282=35, 365/4.0=35...(15) H LEU 89 + QG1 VAL 388 OK 31 70 53 83 1.9-6.6 3163/2.1=18, 3.6/635=18, 3159/2.1=15, 7.6/1159=14...(16) H SER 79 - QG1 VAL 77 far 5 99 5 - 3.8-6.9 H LEU 68 - QG1 VAL 388 far 0 82 0 - 4.4-10.5 H ALA 116 - QG1 VAL 88 far 0 65 0 - 5.6-10.1 H SER 79 - QG1 VAL 377 far 0 99 0 - 6.2-11.4 H ALA 116 - QG1 VAL 388 far 0 65 0 - 6.2-10.6 H LEU 68 - QG1 VAL 88 far 0 82 0 - 6.4-10.0 Violated in 0 structures by 0.00 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.50 A increased from 5.44 A): 1 out of 3 assignments used, quality = 0.74: H SER 79 + QG2 VAL 77 OK 74 99 75 100 3.0-6.5 1035/1729=89, 321/4.3=72, 1036=67, 4.9/2817=61...(13) H SER 79 - QG2 VAL 377 far 0 99 0 - 7.5-13.5 H LEU 89 - QG2 VAL 77 far 0 71 0 - 9.6-17.0 Violated in 7 structures by 0.17 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.53: H ARG 66 + QG1 VAL 388 OK 53 97 55 100 1.7-6.5 944/2.1=73, 945=69, 941/2426=60, 3.0/2430=59...(16) H ARG 66 - QG1 VAL 88 poor 18 97 28 68 3.3-5.5 945=23, 946/8282=17, 4.3/2412=16, 4.2/2364=15...(9) Violated in 11 structures by 0.67 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.95 A increased from 3.71 A): 2 out of 3 assignments used, quality = 0.98: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 2.2-3.9 4.0=98, 3160/2.1=71, 3161/2.1=62, 401/4.1=38...(16) H VAL 88 + QG1 VAL 388 OK 49 97 55 93 2.2-6.9 1122=28, 3161/2.1=22, 1124/2262=21, 3.0/677=21...(24) H VAL 88 - QG1 VAL 77 far 0 97 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 5.42 A increased from 4.82 A): 2 out of 2 assignments used, quality = 0.98: H PHE 92 + QG1 VAL 88 OK 94 100 95 99 2.4-5.4 3158/3.2=55, 1169=48, 2401/8282=46, 4.5/2760=37...(13) H PHE 92 + QG1 VAL 388 OK 62 100 63 99 1.3-7.5 1165/2.1=84, 4.6/1159=69, 1169=33, 2401/8282=28...(15) Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 2.7-4.0 294/2763=77, 1005/2779=75, 1007=71, 296/4.3=53...(11) H GLU 76 + QG1 VAL 377 OK 34 100 53 66 2.5-9.7 4.8/3146=22, 1741/2.1=19, 1007=16, ~1731=14...(9) Violated in 0 structures by 0.00 A. Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 2772 from c13no.peaks (7.79, 4.42, 62.23 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + HA VAL 77 OK 97 97 100 100 2.8-2.9 2.9=100 H VAL 77 - HA VAL 377 far 0 97 0 - 5.1-12.8 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 3.2-3.6 3.6=100 H ARG 78 - HA VAL 377 far 0 87 0 - 7.1-14.2 H LEU 84 - HA VAL 77 far 0 100 0 - 8.0-11.7 H LEU 84 - HA VAL 377 far 0 100 0 - 8.1-17.7 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 2 assignments used, quality = 0.97: H VAL 77 + HB VAL 77 OK 97 97 100 100 2.6-3.8 1016=95, 1737/2.1=77, 2763/2.1=71, 295/1024=48...(14) H VAL 77 - HB VAL 377 far 0 97 0 - 4.5-13.1 Violated in 1 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 4.11 A increased from 3.66 A): 1 out of 12 assignments used, quality = 0.83: QE MET 83 + HB VAL 77 OK 83 97 93 93 1.7-4.3 1647/4.4=47, 1645/2776=45, 8124=36, 1018/1016=21...(12) HG2 ARG 78 - HB VAL 77 poor 18 90 20 - 2.4-6.6 HB3 ARG 74 - HB VAL 377 far 12 95 13 - 2.9-13.6 HB3 ARG 74 - HB VAL 77 far 7 95 8 - 2.5-7.7 QE MET 83 - HB VAL 377 far 0 97 0 - 5.2-11.3 QB LEU 84 - HB VAL 377 far 0 60 0 - 5.6-14.0 QB LEU 84 - HB VAL 77 far 0 60 0 - 6.4-11.4 HG2 ARG 78 - HB VAL 377 far 0 90 0 - 7.3-15.3 HG LEU 87 - HB VAL 77 far 0 73 0 - 7.4-13.3 HG LEU 86 - HB VAL 77 far 0 81 0 - 8.4-14.5 HB3 GLU 41 - HB VAL 377 far 0 97 0 - 9.6-19.3 HG LEU 87 - HB VAL 377 far 0 73 0 - 9.8-14.4 Violated in 3 structures by 0.09 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.75 A increased from 4.22 A): 1 out of 8 assignments used, quality = 0.87: HB3 ARG 78 + HB VAL 77 OK 87 100 88 100 3.2-4.9 1729/2.1=97, 1645/2775=70, 1026/2759=66, 2.9/2792=57...(10) HB3 LYS 80 - HB VAL 377 far 2 71 3 - 4.6-20.2 HG3 ARG 70 - HB VAL 377 far 0 100 0 - 6.6-13.0 HG3 ARG 70 - HB VAL 77 far 0 100 0 - 7.7-15.1 HB3 ARG 78 - HB VAL 377 far 0 100 0 - 8.5-14.8 HB3 LYS 80 - HB VAL 77 far 0 71 0 - 8.8-12.1 Violated in 3 structures by 0.07 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 87 + QG2 VAL 77 far 0 71 0 - 6.9-11.9 HB2 LEU 87 + QG2 VAL 377 far 0 71 0 - 8.2-13.3 Violated in 20 structures by 5.24 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 388 far 0 95 0 - 3.2-9.3 HB VAL 77 - QG1 VAL 377 far 0 81 0 - 3.9-8.8 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 4.3-7.8 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 5.4-9.4 HG3 GLU 81 - QG1 VAL 377 far 0 99 0 - 6.1-16.4 HB2 MET 83 - QG1 VAL 377 far 0 99 0 - 6.4-10.9 HG3 GLU 81 - QG1 VAL 388 far 0 98 0 - 7.1-15.0 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 7.9-13.8 HG3 GLU 41 - QG1 VAL 377 far 0 87 0 - 8.4-16.3 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.8-13.0 HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 9.1-12.4 HB2 MET 83 - QG1 VAL 388 far 0 98 0 - 9.1-13.3 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 9.3-12.0 HG3 GLU 41 - QG1 VAL 388 far 0 86 0 - 9.5-17.7 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 9.5-12.3 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 15 assignments used, quality = 0.33: HG2 GLU 76 + QG1 VAL 77 OK 33 85 50 77 1.9-4.5 1.8/2753=32, 1015/2763=25, 2754=18, 1005/1007=18...(9) HG2 GLU 76 - QG1 VAL 377 far 6 85 8 - 2.5-9.5 HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 5.7-9.3 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 5.9-9.7 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 6.7-11.9 HG2 GLU 85 - QG1 VAL 388 far 0 77 0 - 6.7-12.7 HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 6.9-10.0 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 6.9-11.8 HG2 GLU 114 - QG1 VAL 388 far 0 77 0 - 7.0-12.1 HG2 GLU 85 - QG1 VAL 377 far 0 78 0 - 7.8-14.7 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 8.2-10.5 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 8.6-12.3 HG2 GLU 85 - QG1 VAL 77 far 0 78 0 - 8.6-12.9 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 8.7-12.7 HG2 GLN 101 - QG1 VAL 388 far 0 99 0 - 8.9-15.3 Violated in 10 structures by 0.46 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 0 out of 1 assignment used, quality = 0.00: HG2 MET 83 + HB2 ARG 78 far 17 97 18 - 4.5-7.5 Violated in 17 structures by 0.89 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 8 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.4-4.0 3.5=100 QB PRO 40 - HB3 ARG 378 poor 17 68 25 - 2.6-17.0 HB3 TRP 72 - HB3 ARG 378 far 10 100 10 - 4.5-17.7 QB PRO 40 - HB3 ARG 78 far 2 68 3 - 4.9-16.3 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 6.5-16.7 HD3 ARG 78 - HB3 ARG 378 far 0 97 0 - 8.1-17.1 HB2 ASP 37 - HB3 ARG 378 far 0 57 0 - 8.3-26.0 HB2 ASP 37 - HB3 ARG 78 far 0 57 0 - 9.3-24.8 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 3 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 87 + HB3 ARG 78 far 0 71 0 - 9.6-14.4 Violated in 20 structures by 6.79 A. Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.9-3.5 3.5=100 HE2 LYS 80 - HB3 ARG 78 far 0 78 0 - 5.6-8.2 HE2 LYS 80 - HB3 ARG 378 far 0 78 0 - 7.8-19.7 HD2 ARG 78 - HB3 ARG 378 far 0 100 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.79 A increased from 4.26 A): 2 out of 8 assignments used, quality = 0.90: QG2 VAL 77 + HG3 ARG 78 OK 83 97 85 100 1.8-5.1 1729/2.9=87, 2817/1.8=86, 2.1/2792=64, 1738/2831=55...(13) QG1 VAL 77 + HG3 ARG 78 OK 40 99 40 100 4.2-6.2 2.1/2792=64, ~2817=60, ~1729=58, 2764/2831=56...(14) QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 6.4-13.6 QG1 VAL 77 - HG3 ARG 378 far 0 99 0 - 6.5-11.3 QG2 VAL 77 - HG3 ARG 378 far 0 97 0 - 7.6-13.2 QD2 LEU 86 - HG3 ARG 378 far 0 99 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.1-3.2 3.8=100 HA ARG 78 - HG3 ARG 378 far 0 99 0 - 9.9-17.6 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 2 assignments used, quality = 0.00: HA PRO 40 + HG3 ARG 378 far 2 71 3 - 4.2-21.6 HA PRO 40 + HG3 ARG 78 far 0 71 0 - 8.1-20.8 Violated in 20 structures by 8.53 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 2.3-3.6 3.8=100 HA ARG 78 - HG2 ARG 378 far 0 89 0 - 9.0-17.9 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 PRO 97 + HB3 GLU 53 far 0 56 0 - 6.5-23.2 HA HIS 51 + HB3 GLU 53 far 0 58 0 - 6.8-8.3 HA HIS 51 + HB3 GLU 353 far 0 58 0 - 6.9-19.3 HA PRO 97 + HB3 GLU 353 far 0 56 0 - 9.0-12.0 Violated in 20 structures by 2.34 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 1 out of 11 assignments used, quality = 0.90: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 - HG3 ARG 78 far 17 97 18 - 2.8-5.1 HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 4.6-12.1 HB3 ARG 74 - HG3 ARG 378 far 0 95 0 - 6.5-16.2 QB LEU 84 - HG3 ARG 378 far 0 60 0 - 6.6-15.8 QE MET 83 - HG3 ARG 378 far 0 97 0 - 7.4-12.7 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 7.4-17.4 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 8.2-12.0 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 9.7-17.9 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 9.8-15.2 HG2 ARG 78 - HG3 ARG 378 far 0 90 0 - 9.8-17.7 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 3 assignments used, quality = 0.95: HB VAL 77 + HG3 ARG 78 OK 95 100 95 100 2.7-5.5 2776/2.9=79, ~2817=71, ~1729=69, 4.4/2831=63...(11) HB VAL 77 - HG3 ARG 378 far 0 100 0 - 8.7-14.4 HG3 GLU 41 - HG3 ARG 378 far 0 99 0 - 9.6-26.3 Violated in 2 structures by 0.02 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 8 assignments used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB PRO 40 - HG3 ARG 378 far 3 68 5 - 3.4-18.3 HB3 TRP 72 - HG3 ARG 378 far 0 100 0 - 4.8-18.8 QB PRO 40 - HG3 ARG 78 far 0 68 0 - 6.2-16.7 HB2 ASP 37 - HG3 ARG 378 far 0 57 0 - 6.6-26.5 HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 7.6-18.1 HB2 ASP 37 - HG3 ARG 78 far 0 57 0 - 9.1-25.4 HD3 ARG 78 - HG3 ARG 378 far 0 97 0 - 9.3-18.0 Violated in 0 structures by 0.00 A. Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HD3 ARG 378 far 0 95 0 - 6.1-22.7 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 6.7-10.8 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 7 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HD2 ARG 378 far 0 89 0 - 4.4-19.1 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 5.7-18.7 HB2 ASP 37 - HD2 ARG 378 far 0 96 0 - 5.7-27.4 HB2 ASP 37 - HD2 ARG 78 far 0 96 0 - 7.7-26.5 HB3 TRP 72 - HD3 ARG 366 far 0 57 0 - 7.9-19.3 HB3 TRP 72 - HD2 ARG 366 far 0 54 0 - 9.2-19.0 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 1 out of 12 assignments used, quality = 0.90: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100 QE MET 83 - HD3 ARG 78 far 10 97 10 - 3.4-5.7 QE MET 83 - HD3 ARG 378 far 0 97 0 - 5.7-13.5 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 6.5-13.6 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 6.6-16.4 QB LEU 84 - HD3 ARG 378 far 0 60 0 - 7.1-15.6 HB3 ARG 74 - HD3 ARG 378 far 0 95 0 - 7.3-18.2 HB3 GLU 41 - HD3 ARG 378 far 0 97 0 - 8.1-24.5 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 8.9-17.5 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 9.3-12.2 HB2 LEU 45 - HD3 ARG 378 far 0 60 0 - 9.9-28.6 HG2 ARG 78 - HD3 ARG 378 far 0 90 0 - 9.9-18.4 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 4 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.1-3.9 3.5=100 HB2 ARG 78 - HD3 ARG 378 far 0 100 0 - 9.0-18.6 Violated in 1 structures by 0.00 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.92 A): 1 out of 6 assignments used, quality = 1.00: HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HD3 ARG 378 far 0 85 0 - 5.1-23.2 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 7.6-12.2 HG3 ARG 78 - HD3 ARG 378 far 0 100 0 - 9.3-18.0 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 2.4-4.0 3.5=100 HB3 ARG 78 - HD3 ARG 378 far 0 100 0 - 8.1-17.1 HG3 ARG 70 - HD3 ARG 378 far 0 100 0 - 9.9-18.7 Violated in 1 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 86 + HD3 ARG 78 far 0 98 0 - 5.4-12.1 Violated in 20 structures by 3.15 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 5.50 A increased from 4.80 A): 2 out of 7 assignments used, quality = 0.91: QG2 VAL 77 + HD3 ARG 78 OK 88 97 90 100 1.9-5.7 1729/3.5=90, 2817/3.0=86, 1738/2837=58, 2786/3.0=55...(12) QG1 VAL 77 + HD3 ARG 78 OK 25 99 25 100 3.9-7.2 ~2817=61, 2764/2837=59, ~2792=52, ~2786=39...(12) QG1 VAL 77 - HD3 ARG 378 far 0 99 0 - 6.1-12.1 QD2 LEU 86 - HD3 ARG 78 far 0 99 0 - 6.1-12.9 QG2 VAL 77 - HD3 ARG 378 far 0 97 0 - 7.8-13.3 Violated in 0 structures by 0.00 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 0 out of 35 assignments used, quality = 0.00: QB GLU 85 + HD3 ARG 366 far 9 50 18 - 3.5-14.7 QB GLU 67 + HD3 ARG 66 far 8 48 18 - 3.3-8.3 QB GLU 85 + HD2 ARG 366 far 7 48 15 - 3.6-14.5 QB GLU 67 + HD2 ARG 66 far 7 46 15 - 3.4-7.7 HG3 MET 83 + HD2 ARG 78 far 5 99 5 - 4.8-8.4 HB2 LEU 68 + HD3 ARG 366 far 4 53 8 - 4.6-17.2 QG GLU 90 + HD3 ARG 66 far 3 70 5 - 2.8-15.4 HB3 GLN 64 + HD2 ARG 66 far 3 68 5 - 4.6-11.3 QG GLU 90 + HD2 ARG 66 far 3 67 5 - 3.6-15.4 QB GLU 67 + HD3 ARG 366 far 2 48 5 - 2.5-11.9 QB GLU 67 + HD2 ARG 366 far 2 46 5 - 2.5-11.6 HB3 GLN 64 + HD3 ARG 366 far 2 70 3 - 4.4-14.6 HB3 GLN 64 + HD2 ARG 366 far 2 68 3 - 3.1-14.4 QG GLU 90 + HD2 ARG 366 far 2 67 3 - 4.5-15.5 QB GLU 85 + HD2 ARG 66 far 1 48 3 - 4.2-14.2 HB3 GLN 64 + HD3 ARG 66 far 0 70 0 - 5.1-11.2 QB GLU 85 + HD3 ARG 66 far 0 50 0 - 5.1-14.5 QG GLU 90 + HD3 ARG 366 far 0 70 0 - 5.3-16.8 HB2 LEU 68 + HD2 ARG 366 far 0 51 0 - 6.1-16.4 QB GLN 71 + HD3 ARG 366 far 0 70 0 - 6.5-16.5 HG3 MET 83 + HD3 ARG 366 far 0 69 0 - 6.7-15.6 QB GLN 71 + HD2 ARG 378 far 0 100 0 - 6.8-17.9 QB GLN 71 + HD2 ARG 366 far 0 68 0 - 7.0-16.3 HB2 LEU 68 + HD2 ARG 66 far 0 51 0 - 7.1-12.6 QB GLN 71 + HD3 ARG 66 far 0 70 0 - 7.2-12.7 QB GLN 71 + HD2 ARG 66 far 0 68 0 - 7.6-12.4 QB GLN 71 + HD2 ARG 78 far 0 100 0 - 7.7-18.0 HB2 LEU 68 + HD3 ARG 66 far 0 53 0 - 7.9-13.0 HG3 MET 83 + HD2 ARG 366 far 0 66 0 - 8.4-16.2 HG3 MET 83 + HD3 ARG 66 far 0 69 0 - 9.0-17.1 HG3 MET 83 + HD2 ARG 66 far 0 66 0 - 9.5-16.2 QG GLU 90 + HD2 ARG 378 far 0 100 0 - 9.6-22.3 QB GLU 85 + HD2 ARG 78 far 0 81 0 - 9.8-12.8 HG3 MET 83 + HD2 ARG 378 far 0 99 0 - 9.8-15.2 QB GLU 85 + HD2 ARG 378 far 0 81 0 - 9.9-18.7 Violated in 4 structures by 0.06 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 1 out of 39 assignments used, quality = 0.90: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.3-3.0 3.0=100 QE MET 83 - HD2 ARG 78 far 17 97 18 - 3.0-4.8 QB LEU 84 - HD3 ARG 366 far 4 35 10 - 1.9-11.0 QB LEU 84 - HD3 ARG 66 far 1 35 3 - 3.7-10.6 QB LEU 84 - HD2 ARG 366 far 1 34 3 - 3.0-11.1 QB LEU 84 - HD2 ARG 66 far 1 34 3 - 3.5-9.8 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 3.7-11.9 HG LEU 87 - HD3 ARG 366 far 0 45 0 - 4.3-11.1 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 4.4-12.4 HG LEU 87 - HD2 ARG 366 far 0 43 0 - 4.5-11.6 HB2 LEU 86 - HD3 ARG 366 far 0 52 0 - 4.8-16.0 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 5.0-12.9 QB ARG 48 - HD2 ARG 366 far 0 68 0 - 5.9-18.1 HG LEU 86 - HD3 ARG 366 far 0 50 0 - 6.2-16.7 HB2 LEU 86 - HD2 ARG 66 far 0 50 0 - 6.5-16.4 HB2 LEU 86 - HD2 ARG 366 far 0 50 0 - 6.5-16.0 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 6.5-16.4 QB ARG 48 - HD3 ARG 366 far 0 71 0 - 6.7-18.1 QE MET 83 - HD3 ARG 366 far 0 65 0 - 6.8-14.4 HB3 ARG 74 - HD3 ARG 66 far 0 62 0 - 6.9-17.4 QE MET 83 - HD2 ARG 378 far 0 97 0 - 6.9-13.0 HB3 ARG 74 - HD3 ARG 366 far 0 62 0 - 6.9-19.3 HG LEU 86 - HD2 ARG 366 far 0 48 0 - 6.9-16.8 HB2 LEU 86 - HD3 ARG 66 far 0 52 0 - 7.3-16.7 HG LEU 86 - HD2 ARG 66 far 0 48 0 - 7.3-17.0 QB LEU 84 - HD2 ARG 378 far 0 60 0 - 7.3-15.2 HB3 ARG 74 - HD2 ARG 366 far 0 60 0 - 7.4-18.2 HB3 ARG 74 - HD2 ARG 378 far 0 95 0 - 7.5-16.7 HG LEU 86 - HD3 ARG 66 far 0 50 0 - 7.8-17.2 HB3 GLU 41 - HD2 ARG 378 far 0 97 0 - 8.0-23.7 QE MET 83 - HD2 ARG 366 far 0 62 0 - 8.3-15.2 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 8.4-16.4 HB3 ARG 74 - HD2 ARG 66 far 0 60 0 - 8.4-17.7 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 8.5-11.4 HB2 LEU 45 - HD3 ARG 366 far 0 35 0 - 9.0-21.3 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 9.0-15.0 QE MET 83 - HD3 ARG 66 far 0 65 0 - 9.2-15.2 QE MET 83 - HD2 ARG 66 far 0 62 0 - 9.4-14.9 HB2 LEU 45 - HD2 ARG 366 far 0 34 0 - 9.4-21.5 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 17 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HD2 ARG 378 far 0 85 0 - 4.5-22.7 HB2 ARG 44 - HD3 ARG 366 far 0 46 0 - 5.5-15.8 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 5.7-20.9 HB2 ARG 44 - HD2 ARG 366 far 0 44 0 - 6.2-16.0 HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 6.2-20.5 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 6.8-19.5 HB2 ARG 44 - HD2 ARG 66 far 0 44 0 - 7.1-17.0 HB3 LYS 80 - HD2 ARG 66 far 0 51 0 - 7.8-18.7 HB2 ARG 44 - HD3 ARG 66 far 0 46 0 - 8.0-17.8 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 2806 from c13no.peaks (1.53, 3.06, 43.48 ppm; 3.64 A): 1 out of 23 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 1.9-3.5 3.5=100 QB ALA 63 - HD3 ARG 66 far 6 57 10 - 3.2-7.9 QB ALA 63 - HD2 ARG 366 far 1 54 3 - 3.4-9.9 QB ALA 63 - HD2 ARG 66 far 0 54 0 - 3.8-7.9 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 3.9-11.9 HB3 LEU 68 - HD3 ARG 366 far 0 57 0 - 4.2-15.8 QB ALA 63 - HD3 ARG 366 far 0 57 0 - 4.8-9.6 HG3 ARG 70 - HD2 ARG 366 far 0 67 0 - 5.1-15.5 HG3 ARG 70 - HD3 ARG 366 far 0 70 0 - 5.3-15.3 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 5.5-10.9 HB3 LEU 68 - HD2 ARG 366 far 0 54 0 - 5.9-15.3 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 7.4-12.2 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 7.6-12.4 QB ALA 117 - HD2 ARG 366 far 0 63 0 - 9.1-18.4 HG3 ARG 70 - HD2 ARG 378 far 0 100 0 - 9.5-17.6 QB ALA 117 - HD3 ARG 366 far 0 66 0 - 9.6-18.3 HB3 ARG 78 - HD2 ARG 378 far 0 100 0 - 9.7-16.4 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 15 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.0-3.7 3.5=100 HB3 LEU 87 - HD2 ARG 66 far 7 56 13 - 1.7-10.1 HB3 LEU 87 - HD3 ARG 66 far 4 58 8 - 1.8-10.5 HB3 LEU 87 - HD2 ARG 366 far 3 56 5 - 2.7-9.6 HB3 LEU 87 - HD3 ARG 366 far 1 58 3 - 2.0-10.4 QB GLN 91 - HD2 ARG 366 far 0 48 0 - 5.6-13.7 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 5.7-16.0 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 6.2-15.4 QB GLN 91 - HD3 ARG 366 far 0 50 0 - 6.3-13.9 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 6.3-14.1 HG LEU 89 - HD2 ARG 366 far 0 39 0 - 7.5-15.3 HG LEU 89 - HD3 ARG 366 far 0 41 0 - 7.5-16.9 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 7.8-13.3 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 5.50 A increased from 4.47 A): 6 out of 25 assignments used, quality = 0.98: QG2 VAL 77 + HD2 ARG 78 OK 80 97 83 100 1.9-6.4 1729/3.5=90, 2817/3.0=86, 2802/1.8=64, 1738/2835=58...(14) QG1 VAL 77 + HD2 ARG 78 OK 45 99 45 100 4.3-7.3 ~2817=61, 2764/2835=60, ~2792=52, 5.7/273=51...(13) QG1 VAL 88 + HD2 ARG 366 OK 40 62 65 100 1.6-7.5 2426/3.2=87, ~3145=71, 2430/4.7=67, ~2425=65...(17) QG1 VAL 88 + HD3 ARG 366 OK 36 65 55 100 2.5-8.7 2426/3.2=87, ~3145=71, 2430/4.7=67, ~2425=65...(15) QG1 VAL 88 + HD2 ARG 66 OK 30 62 53 90 1.5-7.1 2412/2.5=38, ~2411=28, ~3139=25, ~3144=24...(13) QG1 VAL 88 + HD3 ARG 66 OK 24 65 40 92 1.8-7.9 2412/2.5=38, ~2411=28, ~3139=25, ~3150=24...(12) QD2 LEU 86 - HD3 ARG 366 far 3 69 5 - 4.1-12.3 QD2 LEU 86 - HD2 ARG 66 far 3 66 5 - 4.5-12.3 QD2 LEU 86 - HD2 ARG 366 far 3 66 5 - 5.5-12.6 QD2 LEU 86 - HD2 ARG 78 far 2 99 3 - 5.1-13.1 QD2 LEU 86 - HD3 ARG 66 far 2 69 3 - 4.7-13.1 QG1 VAL 77 - HD2 ARG 378 far 0 99 0 - 7.4-11.1 QG2 VAL 77 - HD2 ARG 378 far 0 97 0 - 8.7-12.7 QD2 LEU 86 - HD2 ARG 378 far 0 99 0 - 8.9-15.2 QG2 VAL 77 - HD3 ARG 366 far 0 66 0 - 9.0-15.9 QG1 VAL 77 - HD3 ARG 366 far 0 68 0 - 9.4-14.6 QG2 VAL 77 - HD2 ARG 366 far 0 63 0 - 9.5-16.7 QG2 VAL 77 - HD2 ARG 66 far 0 63 0 - 9.7-17.0 QG1 VAL 77 - HD2 ARG 366 far 0 66 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 0 out of 11 assignments used, quality = 0.00: QD1 LEU 86 + HD3 ARG 366 far 2 67 3 - 4.3-14.6 QD1 LEU 86 + HD2 ARG 78 far 0 98 0 - 4.7-11.8 QD1 LEU 86 + HD2 ARG 366 far 0 64 0 - 5.8-14.8 QD1 LEU 86 + HD3 ARG 66 far 0 67 0 - 6.4-14.9 QD1 LEU 86 + HD2 ARG 66 far 0 64 0 - 6.4-14.4 Violated in 20 structures by 1.74 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.28 A): 0 out of 3 assignments used, quality = 0.00: HD3 PRO 40 + HD3 ARG 378 far 15 87 18 - 2.1-23.7 HD3 PRO 40 + HD3 ARG 78 far 0 87 0 - 5.6-22.0 HA MET 83 + HD3 ARG 78 far 0 89 0 - 5.8-10.8 Violated in 18 structures by 1.90 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 378 far 0 85 0 - 6.0-21.5 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 9.2-11.2 HG3 ARG 78 - HG2 ARG 378 far 0 100 0 - 9.8-17.7 Violated in 0 structures by 0.00 A. Peak 2815 from c13no.peaks (1.53, 1.77, 30.22 ppm; 3.36 A): 1 out of 8 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 QB ALA 63 - HB3 GLU 353 far 0 63 0 - 7.1-18.4 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 7.9-12.9 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 8.1-20.7 HB2 LEU 96 - HB3 GLU 353 far 0 71 0 - 8.9-13.8 HB3 ARG 78 - HG2 ARG 378 far 0 100 0 - 9.1-16.6 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 3.01 A increased from 2.83 A): 1 out of 5 assignments used, quality = 1.00: HB2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 QB GLN 91 - HB3 GLU 53 far 0 56 0 - 9.6-20.6 QG ARG 124 - HB3 GLU 353 far 0 46 0 - 9.8-18.8 Violated in 1 structures by 0.00 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 4.49 A increased from 3.99 A): 1 out of 12 assignments used, quality = 0.90: QG2 VAL 77 + HG2 ARG 78 OK 90 97 93 100 3.2-5.0 1729/2.9=82, 2786/1.8=48, 1738/4.9=45, ~2792=43...(15) QG1 VAL 77 - HG2 ARG 78 far 17 99 18 - 2.8-7.0 QG1 VAL 77 - HG2 ARG 378 far 0 99 0 - 5.4-12.2 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 6.3-12.5 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 7.2-8.8 QG2 VAL 77 - HG2 ARG 378 far 0 97 0 - 7.7-14.3 HB3 LEU 96 - HB3 GLU 353 far 0 50 0 - 8.0-13.4 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 8.7-11.2 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 8.8-19.6 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 9.7-16.4 Violated in 3 structures by 0.03 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 10 assignments used, quality = 0.97: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB PRO 40 - HG2 ARG 378 far 7 68 10 - 3.5-19.4 HB3 TRP 72 - HG2 ARG 378 far 0 100 0 - 4.9-20.3 QB TYR 52 - HB3 GLU 353 far 0 54 0 - 5.4-16.0 QB TYR 52 - HB3 GLU 53 far 0 54 0 - 5.4-6.4 QB PRO 40 - HG2 ARG 78 far 0 68 0 - 5.6-17.3 HB2 ASP 37 - HG2 ARG 378 far 0 57 0 - 6.4-28.0 HB3 TRP 72 - HG2 ARG 78 far 0 100 0 - 7.6-18.8 HB2 ASP 37 - HG2 ARG 78 far 0 57 0 - 8.2-26.5 HD3 ARG 78 - HG2 ARG 378 far 0 97 0 - 9.9-18.4 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 3 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 7.1-9.0 HE2 LYS 80 - HG2 ARG 378 far 0 95 0 - 8.0-21.5 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 70 - HB2 ARG 378 far 0 100 0 - 8.2-17.3 HG3 ARG 70 - HB2 ARG 78 far 0 100 0 - 8.8-18.5 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 5 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LYS 80 - HB2 ARG 378 far 0 85 0 - 6.4-21.7 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.9-9.4 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 10 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 1.6-3.4 1645=100, 1647/1026=52, 1034/1035=47, 1642/3.5=44...(14) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-3.0 2.9=100 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 4.2-11.0 HB3 ARG 74 - HB3 ARG 378 far 0 78 0 - 5.5-15.8 QB LEU 84 - HB3 ARG 378 far 0 83 0 - 6.2-13.4 QE MET 83 - HB3 ARG 378 far 0 100 0 - 7.2-10.9 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.6-9.6 HB3 GLU 41 - HB3 ARG 378 far 0 83 0 - 8.4-22.4 HG2 ARG 78 - HB3 ARG 378 far 0 99 0 - 9.1-16.6 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 9.2-15.1 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.50 A increased from 5.29 A): 1 out of 3 assignments used, quality = 0.72: HG2 MET 83 + HB3 ARG 78 OK 72 97 75 98 3.1-6.2 3.3/1645=98, ~277=30, ~272=11 HG2 MET 83 - HB3 ARG 378 far 0 97 0 - 9.6-15.1 HB2 CYS 69 - HB3 ARG 378 far 0 100 0 - 9.9-16.2 Violated in 5 structures by 0.09 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.6-3.3 4.1=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 5.6-8.5 H LEU 84 - HB3 ARG 378 far 0 87 0 - 7.4-15.8 H ARG 78 - HB3 ARG 378 far 0 100 0 - 8.3-14.5 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 1.7-3.3 4.6=100 H GLY 39 - HB3 ARG 378 far 0 73 0 - 7.5-25.2 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 3.6-4.0 4.1=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.1-9.2 H LEU 84 - HB2 ARG 378 far 0 87 0 - 8.8-17.1 H ARG 78 - HB2 ARG 378 far 0 100 0 - 9.1-15.6 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 1.5-2.9 4.6=100 H GLY 39 - HB2 ARG 378 far 0 73 0 - 6.8-26.9 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; 5.25 A increased from 4.43 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 3.1-5.1 4.9=100 H ARG 78 - HG2 ARG 378 far 0 100 0 - 6.6-16.0 H LEU 84 - HG2 ARG 378 far 0 87 0 - 7.5-17.4 H LEU 84 - HG2 ARG 78 far 0 87 0 - 7.6-10.9 Violated in 0 structures by 0.00 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.93: H SER 79 + HG2 ARG 78 OK 93 96 98 100 3.0-4.6 4.9=77, 1035/2.9=77, 3.6/272=56, 1030/3.0=50...(10) H GLU 60 - HB3 GLU 53 far 0 50 0 - 5.4-11.0 H GLY 39 - HG2 ARG 378 far 0 73 0 - 6.7-27.8 H GLU 60 - HB3 GLU 353 far 0 50 0 - 8.5-16.6 H SER 79 - HG2 ARG 378 far 0 96 0 - 9.2-17.7 H GLY 39 - HG2 ARG 78 far 0 73 0 - 9.5-25.4 Violated in 2 structures by 0.01 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 3.1-4.2 4.9=83, 1026/2.9=81, 2835/3.0=50, 2837/3.0=50...(11) H LEU 84 - HG3 ARG 78 far 0 98 0 - 6.6-11.2 H LEU 84 - HG3 ARG 378 far 0 98 0 - 6.8-18.6 H ARG 78 - HG3 ARG 378 far 0 96 0 - 7.9-16.4 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 = 0.46: H VAL 77 + HG3 ARG 78 OK 46 93 50 99 4.7-6.0 295/2831=77, 2774/2792=64, 1737/2786=49, 2763/7.3=39...(6) H VAL 77 - HG3 ARG 378 far 0 93 0 - 6.2-15.3 Violated in 13 structures by 0.18 A. Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: H SER 79 + HG3 ARG 78 OK 100 100 100 100 1.8-4.5 4.9=100 Violated in 0 structures by 0.00 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 10 assignments used, quality = 0.81: H ARG 78 + HD2 ARG 78 OK 81 96 85 100 3.9-5.7 1026/3.5=87, 2831/3.0=83, 2837/1.8=81, 2.9/273=80...(12) H LEU 84 - HD3 ARG 366 far 7 67 10 - 3.4-14.9 H LEU 84 - HD2 ARG 366 far 2 64 3 - 5.1-15.4 H CYS 49 - HD2 ARG 366 far 2 62 3 - 5.3-19.2 H CYS 49 - HD3 ARG 366 far 0 65 0 - 6.0-19.5 H LEU 84 - HD3 ARG 66 far 0 67 0 - 6.3-15.0 H LEU 84 - HD2 ARG 66 far 0 64 0 - 6.4-14.2 H LEU 84 - HD2 ARG 78 far 0 98 0 - 7.0-10.2 H ARG 78 - HD2 ARG 378 far 0 96 0 - 7.6-17.1 H LEU 84 - HD2 ARG 378 far 0 98 0 - 8.2-18.0 Violated in 6 structures by 0.04 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 0 out of 26 assignments used, quality = 0.00: H GLU 85 + HD3 ARG 366 far 10 58 18 - 3.1-15.0 H GLU 85 + HD2 ARG 366 far 4 56 8 - 4.2-15.1 H GLU 85 + HD2 ARG 66 far 1 56 3 - 5.2-14.3 H GLU 85 + HD3 ARG 66 far 0 58 0 - 5.8-14.9 H GLN 82 + HD3 ARG 366 far 0 68 0 - 5.8-19.2 H ALA 42 + HD2 ARG 378 far 0 85 0 - 5.9-24.7 HE21 GLN 71 + HD3 ARG 366 far 0 68 0 - 6.5-18.3 HE21 GLN 71 + HD3 ARG 66 far 0 68 0 - 6.6-13.8 H GLN 82 + HD2 ARG 378 far 0 99 0 - 6.8-21.3 H ALA 43 + HD2 ARG 378 far 0 100 0 - 6.8-23.6 H GLN 82 + HD2 ARG 366 far 0 66 0 - 6.8-19.4 HE21 GLN 71 + HD2 ARG 366 far 0 66 0 - 7.3-18.5 H GLN 82 + HD3 ARG 66 far 0 68 0 - 7.6-18.5 H GLN 82 + HD2 ARG 78 far 0 99 0 - 7.8-10.4 HE21 GLN 71 + HD2 ARG 66 far 0 66 0 - 8.1-13.7 H GLN 82 + HD2 ARG 66 far 0 66 0 - 8.3-17.7 H ALA 43 + HD3 ARG 366 far 0 71 0 - 8.6-20.3 H GLU 114 + HD2 ARG 366 far 0 37 0 - 9.1-15.9 H GLU 85 + HD2 ARG 78 far 0 90 0 - 9.2-12.6 H ALA 43 + HD2 ARG 78 far 0 100 0 - 9.2-22.9 H ALA 42 + HD2 ARG 78 far 0 85 0 - 9.2-23.8 HE21 GLN 71 + HD2 ARG 378 far 0 99 0 - 9.5-21.7 H GLU 114 + HD3 ARG 66 far 0 39 0 - 9.6-17.9 H ALA 43 + HD2 ARG 366 far 0 68 0 - 9.7-20.3 H GLU 114 + HD3 ARG 366 far 0 39 0 - 9.9-16.9 H GLU 85 + HD2 ARG 378 far 0 90 0 - 10.0-18.8 Violated in 16 structures by 1.01 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.74: H ARG 78 + HD3 ARG 78 OK 74 96 78 100 4.2-6.1 1021=95, 1026/3.5=88, 2831/3.0=84, 2835/1.8=83...(11) H ARG 78 - HD3 ARG 378 far 0 96 0 - 5.9-17.6 H LEU 84 - HD3 ARG 78 far 0 98 0 - 7.7-11.3 H LEU 84 - HD3 ARG 378 far 0 98 0 - 8.6-18.7 Violated in 7 structures by 0.09 A. Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 3.4-5.1 1030=91, 1035/3.5=87, 2830/3.0=86, 2839/1.8=82...(9) H GLY 39 - HD3 ARG 378 far 2 73 3 - 4.7-27.6 H GLY 39 - HD3 ARG 78 far 0 73 0 - 7.6-25.6 H SER 79 - HD3 ARG 378 far 0 96 0 - 7.8-18.4 Violated in 0 structures by 0.00 A. Peak 2839 from c13no.peaks (8.55, 3.06, 43.48 ppm; 5.50 A): 1 out of 7 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 3.2-4.9 1035/3.5=87, 2830/3.0=86, 1030/1.8=85, 3.6/273=74...(11) H GLY 39 - HD2 ARG 378 far 4 73 5 - 5.0-26.6 H GLY 39 - HD2 ARG 78 far 0 73 0 - 8.5-25.4 H SER 79 - HD2 ARG 378 far 0 96 0 - 9.3-17.7 H GLU 60 - HD3 ARG 66 far 0 45 0 - 9.8-13.9 H GLU 60 - HD2 ARG 66 far 0 43 0 - 9.9-13.9 H SER 79 - HD3 ARG 366 far 0 63 0 - 9.9-20.2 Violated in 0 structures by 0.00 A. Peak 2841 from c13no.peaks (4.45, 4.00, 65.81 ppm; 3.52 A): 2 out of 5 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 77 - HB3 SER 379 far 0 73 0 - 8.0-18.9 HA VAL 77 - HB3 SER 79 far 0 73 0 - 8.1-10.0 HA GLU 41 - HB3 SER 379 far 0 89 0 - 8.3-23.3 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 5 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 5.9-12.1 HD2 PRO 75 - HB2 SER 379 far 0 100 0 - 7.2-14.9 HA GLN 71 - HB2 SER 379 far 0 71 0 - 8.0-19.7 HA GLN 71 - HB2 SER 79 far 0 71 0 - 9.7-18.5 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 5 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.2-3.0 3.0=100 HA GLN 71 - HA SER 379 far 0 71 0 - 6.6-19.5 HD2 PRO 75 - HA SER 79 far 0 100 0 - 6.7-10.9 HD2 PRO 75 - HA SER 379 far 0 100 0 - 7.5-15.8 HA GLN 71 - HA SER 79 far 0 71 0 - 9.5-18.2 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 2.2-3.6 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 2 assignments used, quality = 0.99: H GLU 81 + HB3 SER 79 OK 99 99 100 100 3.6-4.7 344/1.8=99, 334/332=72, 346=57, 1049/7.3=39...(8) H GLU 81 - HB3 SER 379 far 0 99 0 - 8.8-18.0 Violated in 0 structures by 0.00 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.6-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 84 + HB3 LYS 80 far 7 100 8 - 4.3-6.7 QD1 LEU 87 + HB3 LYS 80 far 0 100 0 - 5.9-10.6 QD1 LEU 84 + HB3 LYS 380 far 0 100 0 - 6.4-10.8 QD1 LEU 87 + HB3 LYS 380 far 0 100 0 - 7.1-13.5 QD1 LEU 65 + HB3 LYS 380 far 0 96 0 - 9.8-18.2 QD1 LEU 65 + HB3 LYS 80 far 0 96 0 - 10.0-17.8 Violated in 19 structures by 0.74 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 380 far 0 90 0 - 4.3-16.7 QB ARG 66 - HB3 LYS 80 far 0 90 0 - 4.6-16.0 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 1 out of 12 assignments used, quality = 0.76: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.5-3.4 3.3=100 HG2 ARG 70 - HB3 LYS 380 far 0 83 0 - 4.3-18.5 QB LEU 84 - HB3 LYS 80 far 0 98 0 - 4.4-8.6 QE MET 83 - HB3 LYS 380 far 0 98 0 - 4.8-14.7 QE MET 83 - HB3 LYS 80 far 0 98 0 - 5.0-6.8 HG2 ARG 70 - HB3 LYS 80 far 0 83 0 - 5.7-16.3 HG2 ARG 78 - HB3 LYS 380 far 0 100 0 - 6.0-21.5 QB LEU 84 - HB3 LYS 380 far 0 98 0 - 8.1-12.5 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 9.2-11.2 HB2 LEU 86 - HB3 LYS 380 far 0 100 0 - 9.7-20.5 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 3 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 84 + QD LYS 80 far 7 100 8 - 2.7-6.3 QD1 LEU 84 + QD LYS 380 far 0 100 0 - 6.4-10.1 QD1 LEU 87 + QD LYS 80 far 0 100 0 - 6.6-10.5 QD1 LEU 87 + QD LYS 380 far 0 100 0 - 6.9-12.1 Violated in 18 structures by 0.63 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 9 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 70 - HG3 LYS 380 far 0 100 0 - 4.2-19.0 QB LEU 84 - HG3 LYS 80 far 0 96 0 - 4.7-9.3 HG2 ARG 70 - HG3 LYS 80 far 0 100 0 - 5.2-16.4 HG2 ARG 78 - HG3 LYS 380 far 0 71 0 - 5.3-22.0 QB LEU 84 - HG3 LYS 380 far 0 96 0 - 8.1-13.4 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 8.5-11.6 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 2.3-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.6 3.6=100 HD2 ARG 78 - HG2 LYS 380 far 9 92 10 - 3.3-23.5 HD2 ARG 66 - HG2 LYS 380 far 0 97 0 - 6.9-21.7 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 8.3-12.8 HD2 ARG 66 - HG2 LYS 80 far 0 97 0 - 9.1-19.4 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.9-4.2 4.8=100 HD2 ARG 78 - HB3 LYS 380 far 9 92 10 - 4.5-22.7 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 5.7-20.9 HD2 ARG 66 - HB3 LYS 80 far 0 97 0 - 7.8-18.7 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 8.8-11.7 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 = 0.97: HE3 LYS 80 + HB3 LYS 80 OK 97 100 98 100 1.9-5.2 4.8=100 Violated in 3 structures by 0.01 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 84 + HB2 LYS 80 far 17 100 18 - 3.9-6.3 QD1 LEU 84 + HB2 LYS 380 far 0 100 0 - 5.6-10.0 QD1 LEU 87 + HB2 LYS 80 far 0 100 0 - 6.3-10.8 QD1 LEU 87 + HB2 LYS 380 far 0 100 0 - 6.5-12.9 QD1 LEU 65 + HB2 LYS 380 far 0 96 0 - 9.2-17.5 QD2 LEU 89 + HB2 LYS 380 far 0 100 0 - 9.8-19.4 Violated in 17 structures by 0.51 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.65 A increased from 4.37 A): 1 out of 7 assignments used, quality = 0.68: QD1 LEU 84 + HA LYS 80 OK 68 100 98 70 2.5-4.7 3025/2904=41, 1074/2903=36, 3004/2991=14, 2.1/812=6 QD1 LEU 87 - HA LYS 80 far 0 100 0 - 4.9-9.6 QD1 LEU 84 - HA LYS 380 far 0 100 0 - 5.4-9.0 QD1 LEU 87 - HA LYS 380 far 0 100 0 - 6.4-11.7 QD2 LEU 89 - HA LYS 380 far 0 100 0 - 9.6-18.2 Violated in 1 structures by 0.00 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 1 out of 8 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 5.9-10.3 HG2 ARG 70 - HE3 LYS 380 far 0 100 0 - 5.9-18.4 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 7.0-10.4 HG2 ARG 78 - HE3 LYS 380 far 0 71 0 - 7.2-22.3 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 8.2-16.5 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 4 assignments used, quality = 0.82: HG2 LYS 80 + HE3 LYS 80 OK 82 100 83 100 2.3-4.1 3.6=100 QB ALA 43 - HE3 LYS 380 far 0 90 0 - 9.4-18.9 Violated in 3 structures by 0.04 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 5.06 A increased from 4.27 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 3.1-4.9 4.8=100 QB ARG 66 - HE3 LYS 380 far 0 90 0 - 6.0-18.2 QB ARG 66 - HE3 LYS 80 far 0 90 0 - 9.0-17.4 Violated in 0 structures by 0.00 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.36 A increased from 4.11 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.4-4.2 3.6=100 HG3 LYS 80 - HE3 LYS 380 far 0 99 0 - 10.0-19.8 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 5 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 78 - HE3 LYS 380 far 0 92 0 - 5.2-23.4 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 6.6-11.9 HD2 ARG 66 - HE3 LYS 380 far 0 97 0 - 7.6-22.7 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 9.5-21.1 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 3 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-4.2 1.8/2871=77, 4.8=68, 3.0/285=53, 4.0/1039=44...(13) QB ARG 66 - HE2 LYS 380 far 0 90 0 - 7.3-18.1 QB ARG 66 - HE2 LYS 80 far 0 90 0 - 8.1-16.9 Violated in 2 structures by 0.00 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 11 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.2-2.5 2.5=100 QE MET 83 - HE2 LYS 80 far 0 76 0 - 4.1-6.6 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 5.2-9.8 HG2 ARG 70 - HE2 LYS 380 far 0 99 0 - 5.5-19.0 QE MET 83 - HE2 LYS 380 far 0 76 0 - 5.7-14.2 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 7.1-9.0 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 7.2-16.5 HG2 ARG 78 - HE2 LYS 380 far 0 87 0 - 8.0-21.5 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 9.9-13.3 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 4 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-3.6 3.6=100 QB ALA 43 - HE2 LYS 380 far 0 90 0 - 9.2-19.3 Violated in 0 structures by 0.00 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.78: HB3 LYS 80 + HE2 LYS 80 OK 78 81 98 100 1.9-4.2 1.8/2868=77, 4.8=68, 3.0/285=53, 4.0/1039=44...(13) HG3 ARG 70 - HE2 LYS 380 far 0 98 0 - 4.7-18.6 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 5.6-8.2 HG3 ARG 70 - HE2 LYS 80 far 0 98 0 - 6.2-17.4 HB3 ARG 78 - HE2 LYS 380 far 0 98 0 - 7.8-19.7 Violated in 1 structures by 0.01 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 5.14 A increased from 4.33 A): 1 out of 8 assignments used, quality = 0.61: HB3 LYS 80 + HE3 LYS 80 OK 61 63 98 100 1.9-5.2 4.8=100 HG3 ARG 70 - HE3 LYS 380 far 0 100 0 - 5.6-19.2 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 5.9-8.9 HG3 ARG 70 - HE3 LYS 80 far 0 100 0 - 7.6-17.2 HB3 ARG 78 - HE3 LYS 380 far 0 100 0 - 7.6-21.2 QB ALA 63 - HE3 LYS 380 far 0 76 0 - 8.1-23.0 Violated in 3 structures by 0.02 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.50 A increased from 5.01 A): 1 out of 3 assignments used, quality = 0.69: QB PRO 75 + HE3 LYS 80 OK 69 100 85 81 2.1-5.8 2879/2.5=61, 2874/1.8=52 QB PRO 75 - HE3 LYS 380 far 0 100 0 - 8.8-14.8 HG3 PRO 40 - HE3 LYS 380 far 0 78 0 - 9.0-25.2 Violated in 5 structures by 0.04 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.50 A increased from 5.02 A): 1 out of 5 assignments used, quality = 0.64: QB PRO 75 + HE2 LYS 80 OK 64 81 80 98 1.9-5.8 2879/2.5=97, 2873/1.8=52, 8.6/1020=4 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 7.4-10.2 HG3 PRO 40 - HE2 LYS 380 far 0 100 0 - 8.1-23.6 QB PRO 75 - HE2 LYS 380 far 0 81 0 - 8.8-14.3 QB GLU 67 - HE2 LYS 380 far 0 96 0 - 9.8-20.7 Violated in 6 structures by 0.06 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.0-3.8 3.6=100 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.80: HA SER 79 + HE3 LYS 80 OK 80 100 88 92 2.2-4.7 2877/1.8=61, 3.6/1037=55, 4.8/731=43, ~2877=11 HB2 SER 79 - HE3 LYS 80 far 10 100 10 - 4.5-6.9 HA VAL 77 - HE3 LYS 380 far 0 92 0 - 5.9-20.5 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 6.6-10.4 Violated in 1 structures by 0.00 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: HA SER 79 + HE2 LYS 80 OK 98 100 100 98 2.0-4.0 2876/1.8=73, 3.6/1039=55, 4.8/285=41, 6.5/2868=28...(8) HB2 SER 79 + HE2 LYS 80 OK 31 100 33 95 4.1-5.7 4.5/1039=45, ~2876=42, 344/2894=40, 342/1054=34...(9) HA VAL 77 - HE2 LYS 380 far 0 78 0 - 5.7-19.9 HA VAL 77 - HE2 LYS 80 far 0 78 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 10 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.5-3.4 3.3=100 HG3 ARG 70 - QD LYS 380 far 0 100 0 - 4.3-15.6 HB3 ARG 78 - QD LYS 380 far 0 100 0 - 4.8-17.9 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 5.7-8.4 HG3 ARG 70 - QD LYS 80 far 0 100 0 - 5.8-13.7 HB3 LEU 68 - QD LYS 380 far 0 97 0 - 8.8-20.7 QB ALA 63 - QD LYS 380 far 0 76 0 - 8.9-19.7 QB ALA 63 - QD LYS 80 far 0 76 0 - 9.1-19.3 Violated in 0 structures by 0.00 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.37: QB PRO 75 + QD LYS 80 OK 37 81 93 50 1.9-5.7 2874/2.5=35, 2873/2.5=22 QB GLU 85 - QD LYS 80 far 0 95 0 - 6.9-9.9 QB GLU 67 - QD LYS 380 far 0 96 0 - 7.6-17.7 QB PRO 75 - QD LYS 380 far 0 81 0 - 8.1-11.1 HG3 PRO 40 - QD LYS 380 far 0 100 0 - 8.7-22.2 QB GLU 67 - QD LYS 80 far 0 96 0 - 8.7-17.6 Violated in 2 structures by 0.12 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 ARG 78 - QD LYS 380 far 4 78 5 - 2.6-19.2 HD2 ARG 66 - QD LYS 380 far 0 100 0 - 6.2-19.2 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 7.6-10.2 HD2 ARG 66 - QD LYS 80 far 0 100 0 - 8.4-17.7 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 76 + HG3 LYS 380 far 0 60 0 - 6.4-17.9 HG3 GLU 76 + HG3 LYS 80 far 0 60 0 - 6.8-12.5 HB2 LEU 87 + HG3 LYS 80 far 0 93 0 - 8.5-15.3 Violated in 20 structures by 4.77 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 5 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 380 far 0 90 0 - 7.1-19.2 QB ALA 43 - HG3 LYS 80 far 0 90 0 - 9.7-18.6 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 6 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 78 - HG3 LYS 380 far 0 85 0 - 3.9-21.8 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 8.4-11.4 HB3 LEU 68 - HG3 LYS 380 far 0 89 0 - 8.6-23.4 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 3 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 6 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 78 - HB2 LYS 380 far 2 85 3 - 3.1-22.4 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 8.2-11.4 HB3 LEU 68 - HB2 LYS 380 far 0 89 0 - 9.5-22.2 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 4 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.8 3.0=100 QB ALA 43 - HB3 LYS 380 far 0 90 0 - 8.6-19.3 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 1.6-3.7 4.7=95, 1048/1.8=94, 334/4.0=58, 1047/3.0=58...(13) 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 1.7-3.0 4.7=100 Violated in 0 structures by 0.00 A. Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 4 assignments used, quality = 0.00: H GLU 67 + HG3 LYS 380 far 0 96 0 - 7.5-21.2 HH2 TRP 72 + HG3 LYS 380 far 0 78 0 - 7.5-16.0 HH2 TRP 72 + HG3 LYS 80 far 0 78 0 - 8.7-15.5 HZ2 TRP 72 + HG3 LYS 380 far 0 97 0 - 8.8-17.2 Violated in 20 structures by 6.36 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 1 assignment used, quality = 0.00: H LEU 68 + HG3 LYS 380 far 0 89 0 - 7.6-22.6 Violated in 20 structures by 10.68 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 2.0-3.5 1039=96, 1037/1.8=89, 1040/2.5=88, 2.9/285=81...(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 1 assignment used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 3.1-5.0 2896/2.5=81, 1044=81, 1048/2871=79, 3.6/285=75...(11) 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 2.5-4.2 1037=99, 1039/1.8=96, 1040/2.5=93, 2.9/731=81...(11) 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 3.7-4.9 1049/3.3=84, 1048/3.3=80, 5.3=79, 3.6/284=78...(14) Violated in 0 structures by 0.00 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 1.8-4.1 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 2 assignments used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.1-3.5 4.0=100 H LYS 80 - HB3 LYS 380 far 0 100 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.7 4.0=100 H LYS 80 - HB2 LYS 380 far 0 100 0 - 9.5-17.6 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 5.50 A increased from 4.89 A): 1 out of 2 assignments used, quality = 0.78: H MET 83 + HA LYS 80 OK 78 97 80 100 3.8-5.5 350/3.6=73, 347/2905=69, 1074/2861=60, 353/2904=56...(7) H MET 83 - HA LYS 380 far 0 97 0 - 7.6-14.0 Violated in 0 structures by 0.00 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.50 A increased from 5.18 A): 1 out of 4 assignments used, quality = 0.52: H LEU 84 + HA LYS 80 OK 52 99 53 99 3.0-6.2 3025/2861=79, 353/2903=65, 2917/5.4=59, 337/3.6=58...(7) H ARG 78 - HA LYS 80 poor 8 65 58 22 5.3-6.0 1026/8.8=16, 1020/285=6 H ARG 78 - HA LYS 380 far 0 65 0 - 6.4-16.1 H LEU 84 - HA LYS 380 far 0 99 0 - 7.3-12.2 Violated in 11 structures by 0.19 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 5.29 A increased from 4.98 A): 1 out of 5 assignments used, quality = 0.94: H GLN 82 + HA LYS 80 OK 94 99 95 100 3.6-5.4 335/3.6=88, 1060/3.0=81, 347/2903=61, 6.4=56...(13) H GLU 85 - HA LYS 80 far 2 90 3 - 5.2-8.1 HE21 GLN 71 - HA LYS 380 far 0 99 0 - 7.3-20.5 H GLU 85 - HA LYS 380 far 0 90 0 - 8.5-13.9 HE21 GLN 71 - HA LYS 80 far 0 99 0 - 8.8-18.2 Violated in 3 structures by 0.01 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.85 A increased from 3.63 A): 1 out of 7 assignments used, quality = 0.96: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 3.5-3.8 3.8=100 HA GLU 81 - HG2 GLU 85 far 3 58 5 - 3.9-7.0 HA GLU 81 - HG2 GLU 385 far 0 58 0 - 6.3-14.7 HD2 PRO 40 - HG2 GLU 385 far 0 65 0 - 8.3-25.8 HD2 PRO 40 - HG2 GLU 85 far 0 65 0 - 8.5-24.5 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 8.6-16.8 HA2 GLY 110 - HG2 GLU 385 far 0 37 0 - 9.4-17.9 Violated in 0 structures by 0.00 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 4.30 A increased from 3.44 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 3.1-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 9 assignments used, quality = 0.98: H GLN 82 + HG2 GLU 81 OK 95 100 98 98 1.8-3.4 1058/1.8=59, 335/1052=46, 3.6/294=45, 1062/2.9=42...(10) H GLU 85 + HG2 GLU 85 OK 47 49 98 98 2.0-3.6 1085=85, 3037/1.8=64, ~325=32, ~1389=31...(9) H GLN 82 - HG2 GLU 85 far 0 65 0 - 3.7-6.9 H GLU 85 - HG2 GLU 81 far 0 85 0 - 4.7-7.2 H GLU 85 - HG2 GLU 385 far 0 49 0 - 5.4-11.8 H GLN 82 - HG2 GLU 385 far 0 65 0 - 8.5-15.6 H GLU 85 - HG2 GLU 381 far 0 85 0 - 8.7-14.9 HE21 GLN 71 - HG2 GLU 381 far 0 97 0 - 9.3-23.1 H GLU 114 - HG2 GLU 85 far 0 41 0 - 9.4-16.5 Violated in 0 structures by 0.00 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.8-2.6 1052=98, 1051/1.8=88, 1050/2.9=81, 3.0/294=69...(13) H GLU 81 - HG2 GLU 85 far 0 65 0 - 4.9-8.0 H GLU 81 - HG2 GLU 385 far 0 65 0 - 8.4-16.7 Violated in 0 structures by 0.00 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 2.0-3.6 1052/1.8=91, 1050/2.9=85, 1051=83, 2920/2.9=72...(13) Violated in 0 structures by 0.00 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 1 out of 5 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 2.1-3.9 1058=99, 2911/1.8=60, 1062/2.9=59, 335/2913=53...(9) H GLU 85 - HG3 GLU 81 far 0 85 0 - 4.5-7.1 H GLU 85 - HG3 GLU 381 far 0 85 0 - 8.1-15.1 HE21 GLN 71 - HG3 GLU 381 far 0 97 0 - 9.3-22.6 H GLN 82 - HG3 GLU 381 far 0 100 0 - 9.3-16.9 Violated in 0 structures by 0.00 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 2 out of 6 assignments used, quality = 0.97: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.1-3.6 3.6=100 H GLU 85 + HA GLU 81 OK 45 97 58 81 2.7-4.8 355/2917=53, 385/5.4=35, 356/2918=32, 2919/3.0=6 H GLU 85 - HA GLU 381 far 0 97 0 - 5.9-11.8 HE21 GLN 71 - HA GLU 381 far 0 100 0 - 7.5-19.5 H GLN 82 - HA GLU 381 far 0 95 0 - 8.3-14.2 HE21 GLN 71 - HA GLU 81 far 0 100 0 - 9.2-19.1 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 4 assignments used, quality = 0.70: H LEU 84 + HA GLU 81 OK 70 100 88 80 2.8-4.9 353/2918=42, 337/3.0=39, 2904/5.4=22, 355/2916=18 H LEU 84 - HA GLU 381 far 0 100 0 - 5.6-11.2 H ARG 78 - HA GLU 381 far 0 83 0 - 6.3-17.1 H ARG 78 - HA GLU 81 far 0 83 0 - 8.1-10.0 Violated in 3 structures by 0.05 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.90: H MET 83 + HA GLU 81 OK 90 90 100 100 3.2-4.8 338/3.6=82, 353/2917=77, 336/3.0=70, 6.9=41...(7) H MET 83 - HA GLU 381 far 0 90 0 - 5.2-13.3 Violated in 0 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 4.36 A increased from 3.87 A): 1 out of 19 assignments used, quality = 1.00: H GLN 82 + HB3 GLU 81 OK 100 100 100 100 3.1-4.2 4.6=84, 1058/2.9=68, 335/2920=65, 2911/2.9=52...(9) H GLU 114 - HB3 GLU 113 poor 20 28 70 - 1.9-4.6 H GLU 114 - HB3 GLU 413 poor 14 28 48 - 1.7-9.3 H GLU 85 - HB3 GLU 81 poor 13 85 30 53 3.3-5.7 385/6.0=28, 2916/3.0=21, 356/7.3=17 H GLN 82 - HB2 ARG 74 far 2 85 3 - 4.0-14.2 H LEU 118 - HB3 GLU 413 far 1 33 3 - 4.0-13.8 H GLU 85 - HB2 ARG 74 far 0 67 0 - 4.7-13.6 H LEU 118 - HB3 GLU 113 far 0 33 0 - 5.3-10.4 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 5.9-13.1 H GLU 85 - HB3 GLU 381 far 0 85 0 - 6.1-13.5 HE21 GLN 71 - HB2 ARG 374 far 0 81 0 - 7.1-16.2 H GLN 82 - HB3 GLU 381 far 0 100 0 - 7.7-16.0 HE21 GLN 71 - HB3 GLU 381 far 0 97 0 - 8.4-20.9 H GLN 82 - HB2 ARG 374 far 0 85 0 - 8.7-16.4 H GLU 85 - HB2 ARG 374 far 0 67 0 - 9.0-15.8 H GLU 85 - HB3 GLU 113 far 0 34 0 - 9.4-17.4 H ALA 43 - HB2 ARG 374 far 0 85 0 - 9.8-18.6 HE21 GLN 71 - HB3 GLU 81 far 0 97 0 - 9.9-21.6 H GLU 114 - HB3 GLU 81 far 0 73 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 3.6-3.7 1050/1.8=91, 4.0=88, 1051/2.9=61, 1052/2.9=60...(13) H GLU 81 - HB2 ARG 74 far 0 85 0 - 4.9-14.1 H GLU 81 - HB2 ARG 374 far 0 85 0 - 7.5-16.1 H GLU 81 - HB3 GLU 381 far 0 100 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.5-3.2 4.0=87, 2920/1.8=74, 1051/2.9=61, 1052/2.9=60...(13) H GLU 81 - HB2 GLU 381 far 0 100 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 4.32 A increased from 3.63 A): 2 out of 11 assignments used, quality = 0.97: H GLN 82 + HB2 GLU 81 OK 95 100 95 100 3.0-4.3 4.6=82, 1062/1.8=76, 1058/2.9=67, 335/1050=65...(9) H GLU 114 + HB2 GLU 113 OK 40 42 95 100 2.2-4.4 4.2=100 H GLU 114 - HB2 GLU 413 poor 13 42 53 58 1.5-9.0 1280/1.8=30, 3819/3.0=16, 3817/3.0=14, 5.7/1684=5...(7) H GLU 85 - HB2 GLU 81 far 2 85 3 - 4.2-6.7 H LEU 118 - HB2 GLU 413 far 0 49 0 - 4.7-14.4 H GLU 85 - HB2 GLU 381 far 0 85 0 - 6.1-14.1 H LEU 118 - HB2 GLU 113 far 0 49 0 - 6.1-9.8 HE21 GLN 71 - HB2 GLU 381 far 0 97 0 - 7.3-20.9 H GLN 82 - HB2 GLU 381 far 0 100 0 - 7.8-16.5 HE21 GLN 71 - HB2 GLU 81 far 0 97 0 - 8.8-21.1 H GLU 85 - HB2 GLU 113 far 0 50 0 - 9.5-15.7 Violated in 0 structures by 0.00 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.58: HA TRP 72 + HA GLN 71 OK 58 58 100 100 4.3-4.5 5.4=100 HA TRP 72 - HA GLN 371 poor 12 58 20 - 4.0-15.2 HA TRP 72 - HA GLN 382 far 0 100 0 - 9.6-19.2 Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 4.65 A increased from 3.72 A): 1 out of 6 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 2.0-4.6 4.9=85, 2624/1.8=85, 275/2.5=81, ~221=57...(10) H GLN 71 - HG3 GLN 371 far 2 84 3 - 1.8-13.9 H ARG 74 - HG3 GLN 371 far 0 75 0 - 5.1-13.5 H ARG 74 - HG3 GLN 71 far 0 75 0 - 5.4-10.5 H ARG 74 - QG GLN 82 far 0 76 0 - 8.2-14.0 H ARG 74 - QG GLN 382 far 0 76 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 2 out of 14 assignments used, quality = 0.94: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.7-2.9 3.0=100 H GLU 85 + HA GLN 82 OK 29 99 30 98 3.4-5.8 385=94, 356/3.6=36, 355/6.7=17, 2982/6.8=10...(6) HE21 GLN 71 - HA GLN 71 far 1 59 3 - 3.6-5.5 HE21 GLN 71 - HA GLN 371 far 0 59 0 - 4.4-14.3 H ALA 43 - HA GLN 71 far 0 58 0 - 6.8-9.9 H GLU 85 - HA LEU 389 far 0 79 0 - 7.3-13.2 H ALA 43 - HA GLN 371 far 0 58 0 - 7.7-17.7 H ALA 42 - HA GLN 371 far 0 54 0 - 8.0-20.2 H GLU 85 - HA LEU 89 far 0 79 0 - 8.0-11.8 H GLN 82 - HA GLN 371 far 0 49 0 - 8.3-20.1 H ALA 42 - HA GLN 71 far 0 54 0 - 8.4-11.8 H GLU 85 - HA GLN 382 far 0 99 0 - 9.3-13.8 H GLN 82 - HA GLN 71 far 0 49 0 - 9.8-19.3 H GLU 85 - HA GLN 371 far 0 56 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.95: HE21 GLN 71 + HG3 GLN 71 OK 88 98 90 100 2.3-4.0 3.5=100 H GLN 82 + QG GLN 82 OK 56 76 80 92 2.0-4.0 4.4=59, 3.0/305=45, 347/4.3=41, 335/7.1=14...(8) HE21 GLN 71 - HG3 GLN 371 far 0 98 0 - 4.3-15.4 H GLU 85 - QG GLN 82 far 0 100 0 - 4.9-7.0 H ALA 43 - HG3 GLN 71 far 0 93 0 - 4.9-10.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.3-12.3 H GLN 82 - QG GLN 382 far 0 76 0 - 7.5-16.3 H ALA 43 - HG3 GLN 371 far 0 93 0 - 7.8-18.7 H GLU 85 - QG GLN 382 far 0 100 0 - 7.9-14.3 H ALA 42 - HG3 GLN 371 far 0 100 0 - 8.4-21.2 H GLN 82 - HG3 GLN 371 far 0 75 0 - 9.5-21.4 H ALA 42 - QG GLN 382 far 0 100 0 - 10.0-24.7 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 0 assignments used, quality = 0.00: Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: H SER 79 + HA GLN 82 far 0 100 0 - 5.7-8.2 H SER 79 + HA GLN 371 far 0 59 0 - 8.0-18.6 H SER 79 + HA GLN 71 far 0 59 0 - 9.3-17.9 Violated in 20 structures by 3.73 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 + QG GLN 82 far 5 100 5 - 3.3-7.5 Violated in 19 structures by 2.48 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 2 out of 2 assignments used, quality = 0.78: H PHE 92 + HA LEU 89 OK 70 82 90 95 3.2-5.6 406/3.6=44, 4.0/1386=41, 3158/5.4=38, 1164/5.4=28...(12) H PHE 92 + HA LEU 389 OK 28 82 43 82 2.4-7.3 1165/6.2=37, 4.0/1386=22, 406/3.6=17, 2769/5.5=16...(11) Violated in 3 structures by 0.04 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.47: QD2 LEU 73 + QE MET 83 OK 47 100 48 100 2.2-5.0 2.1/1635=83, 3067/1636=44, 2956/3.3=38, 2949/3.3=32...(18) QD2 LEU 73 - QE MET 383 far 5 100 5 - 2.9-7.5 Violated in 11 structures by 0.51 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.34 A increased from 4.08 A): 2 out of 2 assignments used, quality = 0.91: QD2 LEU 73 + QB LEU 84 OK 80 95 85 100 1.7-4.8 3067/2.3=54, 1782=40, 2.1/2939=35, 1082/3.1=34...(32) QD2 LEU 73 + QB LEU 384 OK 54 95 58 100 1.1-6.0 ~8312=64, 8186/3117=33, 2.1/2939=32, ~2993=30...(29) Violated in 5 structures by 0.11 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.65 A increased from 4.38 A): 2 out of 8 assignments used, quality = 0.96: QD1 LEU 73 + QB LEU 84 OK 84 99 85 100 1.2-4.8 2997/2.3=54, 2.1/2938=49, ~3067=41, 8279/2.5=40...(28) QD1 LEU 73 + QB LEU 384 OK 77 99 78 100 1.6-6.6 ~3067=59, 2993/2.5=51, 8280/3114=40, 2997/2.3=39...(28) ?HB3 LEU 73 - QB LEU 84 poor 13 39 35 - 2.9-7.5 ?HB3 LEU 73 - QB LEU 384 poor 8 39 20 - 3.1-8.2 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 6.3-10.1 QD2 LEU 62 - QB LEU 84 far 0 96 0 - 7.2-11.0 HB3 ARG 44 - QB LEU 384 far 0 81 0 - 7.8-13.5 HB3 ARG 44 - QB LEU 84 far 0 81 0 - 8.8-14.4 Violated in 0 structures by 0.00 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.76 A increased from 4.48 A): 2 out of 8 assignments used, quality = 0.96: QD1 LEU 73 + HA LEU 84 OK 89 99 90 100 2.3-4.7 2997/816=48, 1923=43, 2939/2.5=38, 2.1/2941=37...(23) QD1 LEU 73 + HA LEU 384 OK 67 99 68 100 3.0-7.2 8278/3128=50, 2993/3.6=43, 8280/3124=42, 2997/816=35...(23) ?HB3 LEU 73 - HA LEU 84 far 7 39 18 - 4.4-7.6 ?HB3 LEU 73 - HA LEU 384 far 4 39 10 - 3.5-9.4 HB3 ARG 44 - HA LEU 384 far 0 81 0 - 7.1-16.6 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 8.1-12.8 QD2 LEU 62 - HA LEU 384 far 0 96 0 - 8.3-11.3 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 8.3-15.2 Violated in 0 structures by 0.00 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HA LEU 84 OK 99 99 100 100 1.4-4.2 3067/816=60, 1082/3.0=53, 2938/2.5=53, 2.1/2940=51...(25) QD2 LEU 73 + HA LEU 384 OK 67 99 68 99 1.7-5.9 8186/3123=57, 2.1/2940=38, 2938/2.5=36, 3067/816=33...(20) 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 2.9=100 HB2 MET 83 - HG2 MET 383 far 0 100 0 - 5.4-11.3 HG3 GLU 81 - HG2 MET 383 far 0 100 0 - 5.7-18.0 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 7.0-10.2 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 11 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 - 5.0-7.9 QB GLN 71 - HG2 MET 383 far 0 98 0 - 6.0-14.5 HG3 MET 83 - HG2 MET 383 far 0 100 0 - 6.4-10.8 QB GLU 85 - HG2 MET 383 far 0 65 0 - 7.2-13.5 QG GLU 90 - HG2 MET 383 far 0 97 0 - 7.5-15.5 QB GLN 71 - HG2 MET 83 far 0 98 0 - 7.7-14.3 QG GLU 90 - HG2 MET 83 far 0 97 0 - 8.2-14.9 QB GLU 67 - HG2 MET 383 far 0 63 0 - 8.8-16.4 HB2 LEU 68 - HG2 MET 83 far 0 95 0 - 9.9-16.9 HB2 LEU 68 - HG2 MET 383 far 0 95 0 - 9.9-17.6 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 2.3-3.0 2.9=100 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 6.2-9.2 HB3 MET 83 - HG2 MET 383 far 0 100 0 - 6.8-12.4 HB3 LEU 87 - HG2 MET 383 far 0 63 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 0 out of 6 assignments used, quality = 0.00: HB3 ARG 78 + HG2 MET 83 far 8 85 10 - 3.1-6.2 HG3 ARG 70 + HG2 MET 383 far 2 85 3 - 4.2-12.6 ?HB3 LEU 73 + HG2 MET 383 far 1 56 3 - 4.0-10.3 ?HB3 LEU 73 + HG2 MET 83 far 1 56 3 - 4.1-8.6 HG3 ARG 70 + HG2 MET 83 far 0 85 0 - 5.3-13.8 HB3 ARG 78 + HG2 MET 383 far 0 85 0 - 9.6-15.1 Violated in 13 structures by 0.20 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 1 out of 19 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-3.4 3.3=100 QB LEU 84 - HG2 MET 383 far 5 93 5 - 3.6-10.1 QB LEU 84 - HG2 MET 83 far 2 93 3 - 3.7-6.4 HB3 ARG 74 - HG2 MET 83 far 2 63 3 - 3.7-11.1 HB3 ARG 74 - HG2 MET 383 far 0 63 0 - 4.0-13.0 QD LYS 80 - HG2 MET 83 far 0 63 0 - 4.9-9.1 HG2 ARG 78 - HG2 MET 83 far 0 100 0 - 4.9-8.6 HB3 GLU 41 - HG2 MET 383 far 0 68 0 - 5.2-19.1 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 5.2-13.1 HG2 ARG 70 - HG2 MET 383 far 0 71 0 - 5.3-13.4 QD LYS 80 - HG2 MET 383 far 0 63 0 - 5.3-15.6 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 5.4-9.7 QE MET 83 - HG2 MET 383 far 0 100 0 - 5.7-9.5 HB2 LEU 86 - HG2 MET 383 far 0 100 0 - 7.7-14.5 HB3 GLU 41 - HG2 MET 83 far 0 68 0 - 9.4-17.8 HB2 LEU 45 - HG2 MET 383 far 0 93 0 - 9.5-22.5 HG2 ARG 78 - HG2 MET 383 far 0 100 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 4.88 A): 2 out of 9 assignments used, quality = 0.98: QD1 LEU 84 + HG2 MET 83 OK 95 100 95 100 1.7-5.3 1636/3.3=95, 3002=89, 3004/2.9=68, 1080/2983=63...(14) QD1 LEU 87 + HG2 MET 83 OK 70 100 73 96 2.7-5.3 2.1/2961=38, 3097/2983=36, 3133/2949=34, 2954/1.8=31...(11) QD1 LEU 84 - HG2 MET 383 poor 17 100 40 42 1.7-8.3 2.3/3005=12, 3002=10, 3004/3.0=10, 2954/1.8=8...(7) ?HB3 LEU 73 - HG2 MET 83 lone 3 95 23 15 4.1-8.6 1932/2949=15 QD1 LEU 87 - HG2 MET 383 far 2 100 3 - 4.8-7.6 ?HB3 LEU 73 - HG2 MET 383 far 2 95 3 - 4.0-10.3 QD2 LEU 89 - HG2 MET 383 far 0 100 0 - 7.9-14.6 QD2 LEU 89 - HG2 MET 83 far 0 100 0 - 8.7-14.5 QD1 LEU 65 - HG2 MET 383 far 0 97 0 - 9.4-13.9 Violated in 1 structures by 0.00 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + HG2 MET 83 OK 92 100 93 100 1.5-5.7 2956/1.8=91, 2937/3.3=87, 2964/2.9=76, 2970/2.9=73...(23) QD2 LEU 73 - HG2 MET 383 far 17 100 18 - 1.6-7.4 Violated in 2 structures by 0.05 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 6 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 5.9-11.9 HB2 CYS 69 - HG3 MET 383 far 0 100 0 - 6.1-12.0 HG2 MET 83 - HG3 MET 383 far 0 100 0 - 6.4-10.8 HD3 ARG 44 - HG3 MET 383 far 0 96 0 - 7.7-18.4 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 8.2-16.2 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 1 out of 15 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.0-3.4 3.3=100 QB LEU 84 - HG3 MET 383 poor 16 81 20 - 3.0-9.4 QB LEU 84 - HG3 MET 83 far 4 81 5 - 3.5-6.2 HB3 GLU 41 - HG3 MET 383 far 2 85 3 - 3.6-20.6 HB3 ARG 74 - HG3 MET 383 far 2 81 3 - 3.6-12.3 HG LEU 86 - HG3 MET 83 far 0 60 0 - 4.3-8.4 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 5.3-10.2 QE MET 83 - HG3 MET 383 far 0 100 0 - 5.6-9.7 HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 5.8-9.4 HG LEU 86 - HG3 MET 383 far 0 60 0 - 6.3-12.3 HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 6.6-9.6 HB2 LEU 86 - HG3 MET 383 far 0 96 0 - 7.9-13.7 HB3 GLU 41 - HG3 MET 83 far 0 85 0 - 8.4-17.5 HG2 ARG 78 - HG3 MET 383 far 0 99 0 - 8.7-16.9 HB2 LEU 45 - HG3 MET 383 far 0 81 0 - 9.3-23.2 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 6 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 5.1-9.2 HB3 MET 83 - HG3 MET 383 far 0 100 0 - 6.6-11.6 HB3 LEU 87 - HG3 MET 383 far 0 63 0 - 7.4-11.6 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.52 A): 0 out of 6 assignments used, quality = 0.00: HB3 ARG 78 + HG3 MET 83 far 11 85 13 - 4.4-6.9 ?HB3 LEU 73 + HG3 MET 383 far 4 56 8 - 4.4-10.2 HG3 ARG 70 + HG3 MET 383 far 2 85 3 - 4.1-12.6 ?HB3 LEU 73 + HG3 MET 83 far 1 56 3 - 3.5-7.3 HG3 ARG 70 + HG3 MET 83 far 0 85 0 - 5.7-13.0 HB3 ARG 78 + HG3 MET 383 far 0 85 0 - 8.4-14.2 Violated in 14 structures by 0.13 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 2 out of 9 assignments used, quality = 0.98: QD1 LEU 84 + HG3 MET 83 OK 95 100 95 100 1.7-4.8 1636/3.3=94, 3002/1.8=83, 3004/2.9=65, 1080/2980=64...(13) QD1 LEU 87 + HG3 MET 83 OK 70 100 73 96 2.1-5.4 3133/2956=37, 3097/4.9=34, 6.9/3056=30, 2948/1.8=29...(11) QD1 LEU 84 - HG3 MET 383 poor 19 100 45 41 1.8-7.4 ~3005=10, 2997/2955=10, 3004/3.0=10, 3002/1.8=10...(7) ?HB3 LEU 73 - HG3 MET 383 far 12 95 13 - 4.4-10.2 QD1 LEU 87 - HG3 MET 383 far 5 100 5 - 4.8-8.2 ?HB3 LEU 73 - HG3 MET 83 far 5 95 5 - 3.5-7.3 QD2 LEU 89 - HG3 MET 83 far 0 100 0 - 8.0-13.9 QD2 LEU 89 - HG3 MET 383 far 0 100 0 - 8.6-14.8 QD1 LEU 65 - HG3 MET 383 far 0 97 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 2 out of 6 assignments used, quality = 0.96: QD1 LEU 73 + HG3 MET 83 OK 92 100 93 100 1.9-5.5 1635/3.3=95, 2.1/2956=89, 3.1/1903=71, ~2949=62...(19) QD1 LEU 73 + HG3 MET 383 OK 46 100 63 74 1.3-6.7 1081/5.0=20, 2969/3.0=18, 2939/6.7=18, 1923/7.0=15...(9) ?HB3 LEU 73 - HG3 MET 383 poor 8 39 20 - 4.4-10.2 ?HB3 LEU 73 - HG3 MET 83 far 4 39 10 - 3.5-7.3 HB3 ARG 44 - HG3 MET 383 far 0 93 0 - 8.4-19.9 HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 8.7-15.7 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 = 0.95: QD2 LEU 73 + HG3 MET 83 OK 95 100 95 100 1.7-4.5 2937/3.3=76, 2949/1.8=66, 2964/2.9=65, 2970/2.9=61...(20) QD2 LEU 73 - HG3 MET 383 far 17 100 18 - 2.4-8.2 Violated in 2 structures by 0.02 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 4 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 383 far 0 100 0 - 4.4-17.2 HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 6.6-9.1 HB2 MET 83 - HB3 MET 383 far 0 100 0 - 6.9-11.9 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 2.9=100 QB GLU 85 - HB3 MET 83 far 0 65 0 - 5.7-7.4 QB GLU 85 - HB3 MET 383 far 0 65 0 - 6.5-13.0 HG3 MET 83 - HB3 MET 383 far 0 100 0 - 6.6-11.6 QB GLN 71 - HB3 MET 383 far 0 98 0 - 7.3-16.4 QG GLU 90 - HB3 MET 383 far 0 97 0 - 8.0-16.2 QG GLU 90 - HB3 MET 83 far 0 97 0 - 9.7-15.6 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 6 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 MET 83 - HB3 MET 383 far 0 100 0 - 6.8-12.4 HB2 CYS 69 - HB3 MET 383 far 0 100 0 - 7.7-14.6 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 8.2-13.8 HD3 ARG 44 - HB3 MET 383 far 0 96 0 - 8.6-20.6 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 9.9-18.8 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 87 + HB3 MET 383 far 2 93 3 - 5.3-8.9 QD2 LEU 87 + HB3 MET 83 far 2 93 3 - 5.3-7.9 Violated in 18 structures by 0.73 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 5.50 A increased from 4.77 A): 2 out of 6 assignments used, quality = 0.71: QD2 LEU 87 + HG2 MET 83 OK 59 93 68 93 3.8-5.8 3134/2949=37, 2.1/2948=34, 3124/6.3=28, ~2954=27...(11) ?HB3 LEU 73 + HG2 MET 83 OK 31 100 35 88 4.1-8.6 1894/2949=58, 1933/3002=56, 1897/3.3=20, 1897/6.8=16...(6) QD2 LEU 87 - HG2 MET 383 poor 9 93 25 37 4.7-7.8 3114/6.7=19, 3124/7.0=15, 3114/3005=6, 3109/3002=1 ?HB3 LEU 73 - HG2 MET 383 far 2 100 3 - 4.0-10.3 QD2 LEU 68 - HG2 MET 383 far 0 87 0 - 8.5-15.3 QD2 LEU 68 - HG2 MET 83 far 0 87 0 - 9.8-15.0 Violated in 5 structures by 0.10 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 5.14 A increased from 4.33 A): 2 out of 8 assignments used, quality = 0.92: QD1 LEU 84 + HB3 MET 83 OK 87 100 88 100 3.1-5.8 1636/4.2=89, 3004/1.8=83, 1080/4.3=78, 3002/2.9=77...(11) QD1 LEU 87 + HB3 MET 83 OK 34 100 35 97 4.3-7.1 3097/4.3=45, 3133/2964=43, 3123/6.1=36, 3117/6.2=32...(9) QD1 LEU 84 - HB3 MET 383 poor 13 100 33 39 3.3-8.6 3004/1.8=13, ~3005=10, 3002/3.0=9, 2954/3.0=8...(6) QD1 LEU 87 - HB3 MET 383 far 0 100 0 - 6.1-9.6 QD2 LEU 89 - HB3 MET 83 far 0 100 0 - 8.8-15.1 QD2 LEU 89 - HB3 MET 383 far 0 100 0 - 8.9-15.8 Violated in 2 structures by 0.03 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 73 + HB3 MET 83 far 15 99 15 - 3.5-6.6 QD1 LEU 73 + HB3 MET 383 far 7 99 8 - 2.6-8.7 HB3 ARG 44 + HB3 MET 383 far 0 81 0 - 9.1-20.7 Violated in 17 structures by 0.49 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.35: QD2 LEU 73 + HB3 MET 83 OK 35 99 35 100 3.3-6.3 2970/1.8=70, 2956/2.9=64, 2937/4.2=63, 2949/2.9=55...(15) QD2 LEU 73 - HB3 MET 383 far 10 99 10 - 3.1-9.1 Violated in 13 structures by 0.65 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 87 - HB2 MET 83 far 0 63 0 - 6.5-9.6 HB3 MET 83 - HB2 MET 383 far 0 100 0 - 6.9-11.9 HB3 LEU 87 - HB2 MET 383 far 0 63 0 - 7.0-11.0 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 1 out of 10 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 5.3-7.3 HG3 MET 83 - HB2 MET 383 far 0 100 0 - 5.4-11.3 QB GLU 85 - HB2 MET 383 far 0 65 0 - 5.6-11.9 QB GLN 71 - HB2 MET 383 far 0 98 0 - 6.3-15.6 QG GLU 90 - HB2 MET 383 far 0 97 0 - 6.8-15.2 QG GLU 90 - HB2 MET 83 far 0 97 0 - 8.4-14.4 QB GLN 71 - HB2 MET 83 far 0 98 0 - 8.8-14.3 HB2 LEU 68 - HB2 MET 383 far 0 95 0 - 9.4-18.8 QB GLU 67 - HB2 MET 383 far 0 63 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 2 out of 9 assignments used, quality = 0.96: QD1 LEU 84 + HB2 MET 83 OK 92 100 93 100 1.8-5.1 1636/4.2=74, 3004=74, 3002/2.9=64, 1080/2987=63...(13) QD1 LEU 87 + HB2 MET 83 OK 42 100 45 93 2.8-6.2 3097/4.3=35, 3133/2970=31, 3123/6.1=26, 3117/6.2=23...(10) QD1 LEU 84 - HB2 MET 383 poor 15 100 35 42 2.1-7.4 3004=11, 3002/3.0=7, 2997/2969=7, ~3005=7...(8) ?HB3 LEU 73 - HB2 MET 83 far 2 95 3 - 3.9-8.6 QD1 LEU 87 - HB2 MET 383 far 0 100 0 - 4.6-8.3 QD2 LEU 89 - HB2 MET 83 far 0 100 0 - 7.7-14.2 QD2 LEU 89 - HB2 MET 383 far 0 100 0 - 7.9-14.8 QD1 LEU 65 - HB2 MET 383 far 0 97 0 - 9.5-14.6 Violated in 1 structures by 0.01 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 6 assignments used, quality = 0.91: QD1 LEU 73 + HB2 MET 83 OK 87 99 88 100 2.2-5.3 1635/4.2=79, 2.1/2970=78, ~2964=64, ~2956=51...(15) QD1 LEU 73 + HB2 MET 383 OK 30 99 40 75 1.2-8.2 2997/3004=23, 1081/4.2=21, 2955/3.0=21, 2939/5.8=20...(8) ?HB3 LEU 73 - HB2 MET 383 far 2 39 5 - 5.0-10.9 HB3 ARG 44 - HB2 MET 383 far 0 81 0 - 8.0-19.9 HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 9.7-17.3 Violated in 2 structures by 0.01 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + HB2 MET 83 OK 90 100 90 100 1.8-5.4 2964/1.8=85, 2956/2.9=73, 2937/4.2=71, 2949/2.9=64...(16) QD2 LEU 73 - HB2 MET 383 poor 20 100 20 - 1.6-8.0 Violated in 4 structures by 0.05 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 4.05 A increased from 3.60 A): 1 out of 8 assignments used, quality = 0.98: HG3 MET 83 + HA MET 83 OK 98 100 98 100 2.2-4.1 3.8=100 QB GLU 85 - HA MET 83 far 5 65 8 - 4.0-5.8 QB GLU 85 - HA MET 383 far 0 65 0 - 5.2-12.6 QG GLU 90 - HA MET 383 far 0 97 0 - 6.7-15.3 HG3 MET 83 - HA MET 383 far 0 100 0 - 7.7-12.8 QG GLU 90 - HA MET 83 far 0 97 0 - 7.7-14.2 QB GLN 71 - HA MET 383 far 0 98 0 - 7.8-16.7 QB GLN 71 - HA MET 83 far 0 98 0 - 10.0-16.0 Violated in 3 structures by 0.01 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 73 + HA MET 383 far 7 99 8 - 3.8-9.3 QD1 LEU 73 + HA MET 83 far 5 99 5 - 4.1-7.1 HB3 ARG 44 + HA MET 383 far 0 81 0 - 8.3-20.9 HB3 ARG 44 + HA MET 83 far 0 81 0 - 9.7-18.0 Violated in 19 structures by 0.94 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HA MET 83 poor 20 100 20 - 3.3-6.6 QD2 LEU 73 + HA MET 383 far 2 100 3 - 3.3-9.2 Violated in 14 structures by 0.97 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 4.57 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.59 A increased from 4.08 A): 1 out of 10 assignments used, quality = 0.74: QD2 LEU 86 + HA MET 83 OK 74 98 90 84 2.3-5.0 2.1/3062=80, 1090/6.9=20 QG2 VAL 77 - HA MET 83 far 2 95 3 - 4.5-9.6 QD2 LEU 86 - HA MET 383 far 0 98 0 - 5.4-10.8 QG1 VAL 77 - HA MET 83 far 0 100 0 - 5.9-9.9 QG1 VAL 77 - HA MET 383 far 0 100 0 - 7.5-12.2 QG2 VAL 77 - HA MET 383 far 0 95 0 - 7.6-14.3 QG1 VAL 88 - HA MET 383 far 0 99 0 - 8.6-13.3 QG1 VAL 88 - HA MET 83 far 0 99 0 - 9.0-11.2 Violated in 2 structures by 0.07 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 0 out of 14 assignments used, quality = 0.00: HG LEU 86 + HA MET 83 poor 14 60 23 - 2.5-6.7 QB LEU 84 + HA MET 383 far 0 81 0 - 3.7-10.2 QE MET 83 + HA MET 83 far 0 100 0 - 3.9-5.3 HB3 GLU 41 + HA MET 383 far 0 85 0 - 4.0-21.9 HG2 ARG 78 + HA MET 83 far 0 99 0 - 4.7-10.7 HB2 LEU 86 + HA MET 83 far 0 96 0 - 4.9-7.7 QB LEU 84 + HA MET 83 far 0 81 0 - 5.5-5.7 HB3 ARG 74 + HA MET 83 far 0 81 0 - 5.9-14.1 HG LEU 86 + HA MET 383 far 0 60 0 - 6.6-13.3 HB2 LEU 86 + HA MET 383 far 0 96 0 - 7.1-14.3 HB3 ARG 74 + HA MET 383 far 0 81 0 - 7.4-16.1 QE MET 83 + HA MET 383 far 0 100 0 - 7.6-10.9 HB3 GLU 41 + HA MET 83 far 0 85 0 - 9.1-20.2 HB2 LEU 45 + HA MET 383 far 0 81 0 - 10.0-24.7 Violated in 16 structures by 0.35 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 4.12 A increased from 3.66 A): 1 out of 14 assignments used, quality = 0.87: QE MET 83 + HB2 MET 83 OK 87 100 88 100 2.0-4.3 4.2=96, 1636/3004=46, 1648/3.8=43, 2937/2970=40...(7) QB LEU 84 - HB2 MET 83 far 6 81 8 - 4.0-6.0 QB LEU 84 - HB2 MET 383 poor 6 81 25 29 2.9-9.2 2.3/3004=7, 3005/3.0=7, ~3002=4, 2939/2969=4...(8) HB3 ARG 74 - HB2 MET 83 far 2 81 3 - 3.4-12.0 HG LEU 86 - HB2 MET 83 far 0 60 0 - 4.4-8.1 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 5.7-9.8 QE MET 83 - HB2 MET 383 far 0 100 0 - 5.7-9.7 HB3 ARG 74 - HB2 MET 383 far 0 81 0 - 5.8-14.1 HB3 GLU 41 - HB2 MET 383 far 0 85 0 - 6.2-20.6 HG LEU 86 - HB2 MET 383 far 0 60 0 - 6.5-12.1 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 6.6-9.0 HB2 LEU 86 - HB2 MET 383 far 0 96 0 - 7.9-13.9 HB3 GLU 41 - HB2 MET 83 far 0 85 0 - 9.1-19.1 HG2 ARG 78 - HB2 MET 383 far 0 99 0 - 9.3-15.6 Violated in 2 structures by 0.01 A. Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + HA MET 83 OK 100 100 100 100 3.3-3.6 3.6=100 H LEU 84 - HA MET 383 far 0 100 0 - 6.0-11.8 H ARG 78 - HA MET 83 far 0 85 0 - 6.2-9.8 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 2.8-2.9 3.0=100 H MET 83 - HA MET 383 far 0 87 0 - 6.5-13.0 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.95: H LEU 84 + HG3 MET 83 OK 95 100 95 100 1.8-4.8 4.9=83, 1078/2.9=75, 2983/1.8=74, 353/2981=59...(12) H ARG 78 - HG3 MET 83 far 2 85 3 - 4.6-7.1 H LEU 84 - HG3 MET 383 far 0 100 0 - 4.9-11.8 H ARG 78 - HG3 MET 383 far 0 85 0 - 8.0-13.1 Violated in 3 structures by 0.01 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.66 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 1.7-4.7 1068/1.8=96, 5.0=78, 353/2980=60, 1648/3.3=59...(9) H MET 83 - HG3 MET 383 far 0 97 0 - 5.9-13.1 Violated in 5 structures by 0.01 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.50 A increased from 5.38 A): 2 out of 9 assignments used, quality = 0.88: H GLU 85 + HG2 MET 83 OK 81 99 83 100 3.9-6.1 354/2983=74, 356/1068=73, 5.2/3002=56, 1087/6.8=45...(9) H GLN 82 + HG2 MET 83 OK 34 92 38 99 3.6-7.4 347/1068=95, 1056/7.4=34, 7.5/2983=34, 8.1=32 H GLU 85 - HG2 MET 383 far 0 99 0 - 6.6-13.0 H ALA 43 - HG2 MET 383 far 0 99 0 - 6.9-18.9 H GLN 82 - HG2 MET 383 far 0 92 0 - 7.0-16.1 H ALA 42 - HG2 MET 383 far 0 97 0 - 7.2-20.5 HE21 GLN 71 - HG2 MET 383 far 0 100 0 - 9.0-17.9 H ALA 43 - HG2 MET 83 far 0 99 0 - 9.0-18.2 H ALA 42 - HG2 MET 83 far 0 97 0 - 9.4-19.4 Violated in 3 structures by 0.01 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.97: H LEU 84 + HG2 MET 83 OK 97 97 100 100 1.6-4.7 4.9=89, 2980/1.8=79, 348/1068=76, 1078/2.9=76...(12) H ARG 78 - HG2 MET 83 far 5 97 5 - 4.4-6.8 H LEU 84 - HG2 MET 383 far 0 97 0 - 5.0-12.5 H ARG 78 - HG2 MET 383 far 0 97 0 - 8.3-13.7 Violated in 0 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.62 A increased from 4.11 A): 1 out of 2 assignments used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 1.6-4.7 1068=100, 2981/1.8=76, 348/4.9=56, 1648/3.3=53...(9) H MET 83 - HG2 MET 383 far 0 100 0 - 6.7-13.8 Violated in 2 structures by 0.00 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.48 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.97: H LEU 84 + HB3 MET 83 OK 97 97 100 100 3.2-4.4 4.3=100 H ARG 78 - HB3 MET 83 far 7 97 8 - 4.0-8.2 H LEU 84 - HB3 MET 383 far 0 97 0 - 5.7-11.5 H ARG 78 - HB3 MET 383 far 0 97 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.2-3.2 3.8=100 H MET 83 - HB3 MET 383 far 0 97 0 - 6.0-12.4 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 = 0.97: H LEU 84 + HB2 MET 83 OK 97 100 98 100 1.7-4.3 4.3=98, 348/3.8=64, 2980/2.9=56, 2983/2.9=52...(15) H LEU 84 - HB2 MET 383 far 2 100 3 - 4.1-10.2 H ARG 78 - HB2 MET 83 far 0 85 0 - 4.5-8.7 H ARG 78 - HB2 MET 383 far 0 85 0 - 8.8-12.9 Violated in 1 structures by 0.01 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 3.8=100 H MET 83 - HB2 MET 383 far 0 100 0 - 4.9-11.3 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.54 A): 0 out of 5 assignments used, quality = 0.00: HA LYS 80 + HB3 MET 83 poor 20 100 20 - 3.3-7.8 HA LYS 80 + HB3 MET 383 far 0 100 0 - 5.0-14.5 HA LEU 84 + HB3 MET 83 far 0 71 0 - 5.4-5.7 HA LEU 84 + HB3 MET 383 far 0 71 0 - 7.1-10.7 HA ARG 66 + HB3 MET 383 far 0 96 0 - 8.6-15.0 Violated in 13 structures by 0.32 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 5.11 A increased from 4.54 A): 2 out of 6 assignments used, quality = 0.84: HA LEU 84 + HB2 MET 83 OK 69 71 98 100 3.8-5.0 3.0/2987=82, 6.1=60, 4.0/3004=51, ~2980=43...(10) HA LYS 80 + HB2 MET 83 OK 47 100 53 90 3.0-8.0 2903/3.8=54, 2861/3004=45, 2904/4.3=43, 2905/6.9=31 HA LYS 80 - HB2 MET 383 far 5 100 5 - 4.5-13.0 HA LEU 84 - HB2 MET 383 far 0 71 0 - 5.4-9.5 HA ARG 66 - HB2 MET 383 far 0 96 0 - 7.5-14.1 HA ARG 66 - HB2 MET 83 far 0 96 0 - 9.3-13.3 Violated in 1 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 1 out of 10 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 384 far 7 100 8 - 2.5-7.8 QD1 LEU 87 - HG LEU 84 far 5 100 5 - 2.8-6.0 QD1 LEU 84 - HG LEU 384 far 2 100 3 - 2.9-7.2 QD1 LEU 65 - HG LEU 384 far 0 97 0 - 7.0-12.9 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 7.1-13.4 QD2 LEU 89 - HG LEU 384 far 0 99 0 - 7.4-14.8 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.57: QD1 LEU 73 + HG LEU 384 OK 42 100 45 93 1.3-7.0 ~3067=44, 2997/2.1=34, 1921/2.5=25, 8279/3.6=17...(17) QD1 LEU 73 + HG LEU 84 OK 26 100 28 96 2.3-6.1 2997/2.1=46, ~3067=31, 2939/2.5=26, 8279/3.7=23...(18) QD2 LEU 62 - HG LEU 384 far 0 99 0 - 8.5-13.3 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 9.5-14.6 Violated in 9 structures by 0.22 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.40 A): 1 out of 17 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.9-2.4 2.3=100 QE MET 83 - QD1 LEU 84 far 16 93 18 - 1.5-4.0 HG2 ARG 70 - QD1 LEU 84 far 14 92 15 - 1.7-8.3 QB LEU 84 - QD1 LEU 384 far 5 100 5 - 1.9-5.3 HG2 ARG 70 - QD1 LEU 384 far 2 92 3 - 1.9-9.4 ?HB3 LEU 73 - QD1 LEU 84 far 1 28 5 - 1.6-6.1 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 2.7-6.3 QE MET 83 - QD1 LEU 384 far 0 93 0 - 2.8-7.0 HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 5.3-11.1 HG2 ARG 78 - QD1 LEU 384 far 0 98 0 - 5.8-12.1 QD LYS 80 - QD1 LEU 384 far 0 87 0 - 6.4-10.1 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 6.6-9.7 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 6.9-8.8 HG LEU 89 - QD1 LEU 384 far 0 63 0 - 8.2-14.1 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 9.2-12.8 HB2 LEU 62 - QD1 LEU 384 far 0 99 0 - 9.5-15.7 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 12 assignments used, quality = 1.00: HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 74 - QD1 LEU 84 far 4 73 5 - 2.0-8.1 HG LEU 87 - QD1 LEU 84 far 2 95 3 - 2.5-5.4 HB3 ARG 74 - QD1 LEU 384 far 2 73 3 - 1.8-9.2 HG LEU 84 - QD1 LEU 384 far 0 100 0 - 2.9-7.2 HG LEU 87 - QD1 LEU 384 far 0 95 0 - 3.4-6.5 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 3.8-9.6 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 5.2-8.3 HB3 GLU 41 - QD1 LEU 384 far 0 68 0 - 5.7-14.6 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 8.1-13.8 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 8.2-12.5 HG2 GLN 91 - QD1 LEU 384 far 0 90 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 70 + QD1 LEU 384 far 15 98 15 - 1.1-7.8 HA ARG 70 + QD1 LEU 84 far 15 98 15 - 1.8-5.7 Violated in 16 structures by 0.97 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 3.43 A increased from 2.74 A): 2 out of 8 assignments used, quality = 0.96: QD1 LEU 73 + QD1 LEU 84 OK 89 100 90 99 1.4-3.7 1635/1636=66, 2.1/3067=42, 3.1/1933=28, 1918=24...(24) QD1 LEU 73 + QD1 LEU 384 OK 65 100 73 90 1.2-4.5 2993/2.1=34, 2.1/3067=23, 1921/2.3=21, 1918=19...(19) ?HB3 LEU 73 - QD1 LEU 84 poor 14 39 35 - 1.6-6.1 ?HB3 LEU 73 - QD1 LEU 384 far 4 39 10 - 2.6-6.5 HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 7.8-13.8 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 7.9-11.4 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 8.7-11.6 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 1 out of 10 assignments used, quality = 0.23: QD2 LEU 86 + QB LEU 384 OK 23 100 50 45 1.3-7.6 3049/3117=19, 2.1/3055=9, 1090/4.0=8, 6.9/3114=7...(6) QD2 LEU 86 - QB LEU 84 far 15 100 15 - 3.3-5.8 ?HB3 LEU 73 - QB LEU 84 far 10 100 10 - 2.9-7.5 ?HB3 LEU 73 - QB LEU 384 far 5 100 5 - 3.1-8.2 QG2 VAL 77 - QB LEU 384 far 2 99 3 - 3.8-11.3 QG1 VAL 88 - QB LEU 384 far 0 95 0 - 3.9-9.0 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 4.1-9.6 QG1 VAL 77 - QB LEU 84 far 0 98 0 - 4.4-8.5 QG1 VAL 77 - QB LEU 384 far 0 98 0 - 4.7-9.9 QG1 VAL 88 - QB LEU 84 far 0 95 0 - 5.1-8.2 Violated in 16 structures by 3.15 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 8 assignments used, quality = 0.00: ?HB3 LEU 73 + QB LEU 84 far 4 83 5 - 2.9-7.5 ?HB3 LEU 73 + QB LEU 384 far 4 83 5 - 3.1-8.2 HB3 LEU 86 + QB LEU 384 far 0 96 0 - 3.7-11.0 HB3 LEU 65 + QB LEU 384 far 0 100 0 - 4.3-10.8 HB3 LEU 89 + QB LEU 384 far 0 89 0 - 5.4-11.6 HB3 LEU 89 + QB LEU 84 far 0 89 0 - 5.4-10.7 HB3 LEU 65 + QB LEU 84 far 0 100 0 - 6.2-11.2 HB3 LEU 86 + QB LEU 84 far 0 96 0 - 6.3-7.8 Violated in 19 structures by 1.21 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 0 out of 9 assignments used, quality = 0.00: HB2 MET 83 + QB LEU 384 poor 19 76 25 - 2.9-9.2 HB2 MET 83 + QB LEU 84 far 6 76 8 - 4.0-6.0 HG3 GLU 81 + QB LEU 84 far 0 76 0 - 5.5-8.3 HB VAL 77 + QB LEU 384 far 0 99 0 - 5.6-14.0 HB VAL 77 + QB LEU 84 far 0 99 0 - 6.4-11.4 HG3 GLU 41 + QB LEU 384 far 0 100 0 - 8.6-17.1 HG3 GLU 113 + QB LEU 84 far 0 65 0 - 8.6-15.0 HG3 GLU 81 + QB LEU 384 far 0 76 0 - 9.0-12.9 HG3 GLU 113 + QB LEU 384 far 0 65 0 - 9.9-15.2 Violated in 18 structures by 0.49 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.94 A increased from 4.16 A): 2 out of 6 assignments used, quality = 0.79: HB2 LEU 87 + QB LEU 84 OK 68 81 85 100 2.4-5.2 3.1/3117=58, 4.2/3015=47, 3.1/3114=47, 4.0/3011=43...(21) HB2 LEU 87 + QB LEU 384 OK 32 81 43 94 2.9-5.9 3.1/3114=36, 7.1/2998=32, 3.1/3117=32, ~3124=18...(17) HB VAL 88 - QB LEU 384 far 2 71 3 - 4.0-10.9 HB VAL 88 - QB LEU 84 far 2 71 3 - 5.0-8.9 HG2 GLU 67 - QB LEU 384 far 0 68 0 - 6.7-13.3 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 7.8-12.8 Violated in 2 structures by 0.00 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 4.08 A increased from 3.84 A): 1 out of 6 assignments used, quality = 0.84: HG2 MET 83 + QD1 LEU 84 OK 84 100 85 100 1.7-5.3 3.3/1636=80, 2.9/3004=50, 1068/1074=45, 2983/1080=45...(13) HG2 MET 83 - QD1 LEU 384 poor 10 100 25 40 1.7-8.3 2949/3067=13, 3005/2.3=8, 2.9/3004=8, 1.8/2954=6...(8) HB2 CYS 69 - QD1 LEU 384 far 0 97 0 - 4.4-8.8 HB2 CYS 69 - QD1 LEU 84 far 0 97 0 - 4.7-7.9 HD3 ARG 44 - QD1 LEU 384 far 0 87 0 - 7.4-13.9 HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 7.4-13.7 Violated in 4 structures by 0.11 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 76 + QD1 LEU 84 far 0 57 0 - 5.1-9.2 HG2 GLU 76 + QD1 LEU 384 far 0 57 0 - 6.7-11.1 HG2 GLU 67 + QD1 LEU 384 far 0 89 0 - 6.9-13.0 HG2 GLU 67 + QD1 LEU 84 far 0 89 0 - 8.4-12.1 Violated in 20 structures by 2.95 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 4.25 A increased from 3.40 A): 1 out of 7 assignments used, quality = 0.76: HB2 MET 83 + QD1 LEU 84 OK 76 85 90 100 1.8-5.1 4.2/1636=68, 1078/1080=60, 2.9/3002=59, 3.8/1074=45...(14) HB2 MET 83 - QD1 LEU 384 poor 12 85 28 49 2.1-7.4 2970/3067=13, 2969/2997=12, 2968=7, 2.9/3002=7...(10) HB VAL 77 - QD1 LEU 384 far 10 97 10 - 2.7-11.1 HB VAL 77 - QD1 LEU 84 far 10 97 10 - 3.4-8.9 HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 5.5-8.0 HG3 GLU 81 - QD1 LEU 384 far 0 85 0 - 7.4-11.5 HG3 GLU 41 - QD1 LEU 384 far 0 99 0 - 7.4-16.5 Violated in 3 structures by 0.05 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.50 A increased from 5.17 A): 2 out of 4 assignments used, quality = 0.78: HG2 MET 83 + QB LEU 84 OK 72 87 83 100 3.7-6.4 3002/2.3=76, ~1636=71, 2983/3.1=70, ~2980=62...(19) HG2 MET 83 + QB LEU 384 OK 23 87 43 61 3.6-10.1 2949/2938=18, 2961/3114=13, 3002/2.3=9, 2948/3117=9...(11) HB2 CYS 69 - QB LEU 84 far 9 73 13 - 3.9-8.3 HB2 CYS 69 - QB LEU 384 poor 5 73 28 27 4.2-8.7 2563/3117=14, 2563/3117=12, 2550/203=1 Violated in 4 structures by 0.10 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.34: HD2 PRO 75 + QD1 LEU 84 OK 34 100 35 99 1.9-5.9 1.8/8315=85, 2683=60, 2.9/2697=44, 3.6/3007=33...(9) HD2 PRO 75 - QD1 LEU 384 far 7 100 8 - 2.7-8.1 HB3 SER 79 - QD1 LEU 84 far 2 99 3 - 3.6-7.4 HA GLN 71 - QD1 LEU 384 far 0 68 0 - 4.1-11.2 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 4.4-9.7 HB3 SER 79 - QD1 LEU 384 far 0 99 0 - 5.8-10.7 Violated in 14 structures by 0.83 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 4.69 A increased from 3.95 A): 1 out of 2 assignments used, quality = 0.86: HA PRO 75 + QD1 LEU 84 OK 86 99 88 100 1.9-5.5 2695=93, 3.6/8315=82, 2.2/2697=81, 3.6/3006=74...(10) HA PRO 75 - QD1 LEU 384 far 2 99 3 - 4.4-9.2 Violated in 1 structures by 0.04 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 67 + QB LEU 384 far 2 93 3 - 3.8-11.4 HA LEU 86 + QB LEU 384 far 0 99 0 - 4.4-9.9 HA LEU 86 + QB LEU 84 far 0 99 0 - 5.8-7.0 HA GLU 67 + QB LEU 84 far 0 93 0 - 6.4-12.5 HA GLU 76 + QB LEU 84 far 0 100 0 - 8.1-11.2 HA GLU 76 + QB LEU 384 far 0 100 0 - 9.0-13.7 Violated in 19 structures by 1.55 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 3.87 A): 0 out of 6 assignments used, quality = 0.00: H LEU 86 + QB LEU 384 poor 20 99 20 - 3.2-8.6 H LEU 86 + QB LEU 84 far 10 99 10 - 3.7-5.0 HD1 TRP 72 + QB LEU 384 far 0 85 0 - 4.1-11.9 HD1 TRP 72 + QB LEU 84 far 0 85 0 - 6.9-12.0 HZ PHE 47 + QB LEU 84 far 0 90 0 - 9.2-12.6 HZ PHE 47 + QB LEU 384 far 0 90 0 - 9.6-12.6 Violated in 15 structures by 0.53 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.88 A increased from 4.34 A): 2 out of 2 assignments used, quality = 0.94: H LEU 87 + QB LEU 84 OK 92 97 95 100 3.6-4.7 3017/2.5=79, 357/3012=63, 1104/3117=53, 364/3015=49...(16) H LEU 87 + QB LEU 384 OK 30 97 35 90 3.2-7.4 1105/2998=58, 1104/3117=29, 4.7/3114=26, 4.0/3001=18...(11) Violated in 2 structures by 0.06 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 8 assignments used, quality = 0.85: H GLU 85 + QB LEU 84 OK 85 100 85 100 2.1-3.9 1087=90, 354/3.1=63, 3021/2.5=52, 3024/2.3=41...(13) H GLU 85 - QB LEU 384 far 2 100 3 - 3.6-7.9 H GLN 82 - QB LEU 84 far 0 73 0 - 4.6-7.1 HE21 GLN 71 - QB LEU 384 far 0 97 0 - 6.6-14.0 H GLN 82 - QB LEU 384 far 0 73 0 - 6.9-10.8 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 7.7-13.4 H ALA 43 - QB LEU 384 far 0 92 0 - 8.7-15.5 H ALA 42 - QB LEU 384 far 0 100 0 - 9.6-16.7 Violated in 6 structures by 0.05 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.6-2.9 3.1=100 H LEU 84 - QB LEU 384 far 0 100 0 - 4.0-7.3 H ARG 78 - QB LEU 84 far 0 68 0 - 6.7-9.8 H ARG 78 - QB LEU 384 far 0 68 0 - 7.5-12.9 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 5.26 A increased from 4.68 A): 1 out of 2 assignments used, quality = 0.88: H MET 83 + QB LEU 84 OK 88 90 98 100 4.4-5.3 353/3.1=94, 1074/2.3=77, 356/3012=69, 6.2=60...(9) H MET 83 - QB LEU 384 far 5 90 5 - 5.2-9.5 Violated in 1 structures by 0.01 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.50 A increased from 5.25 A): 1 out of 2 assignments used, quality = 0.39: H VAL 88 + QB LEU 84 OK 39 93 43 99 3.5-6.4 3020/2.5=74, 364/3011=52, 5.0/3117=48, 4.2/3001=44...(11) H VAL 88 - QB LEU 384 far 14 93 15 - 3.6-8.1 Violated in 14 structures by 0.50 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 1 out of 6 assignments used, quality = 0.93: H LEU 86 + HA LEU 84 OK 93 93 100 100 2.8-3.7 383=86, 358/3.6=84, 361/3.0=65, 363/3017=62...(14) HD1 TRP 72 - HA LEU 384 far 3 65 5 - 3.4-13.5 H LEU 86 - HA LEU 384 far 0 93 0 - 5.8-9.2 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 7.5-12.2 HZ PHE 47 - HA LEU 84 far 0 73 0 - 9.1-13.8 HZ PHE 47 - HA LEU 384 far 0 73 0 - 9.2-13.8 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 = 0.80: H LEU 87 + HA LEU 84 OK 80 85 95 99 2.5-4.4 357/3.6=49, 363/383=45, 1104/3123=43, 3011/2.5=42...(14) H LEU 87 - HA LEU 384 far 2 85 3 - 4.4-7.5 Violated in 3 structures by 0.05 A. Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 1 out of 7 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 2.5-3.5 3.6=100 H GLU 85 - HA LEU 384 far 0 100 0 - 5.7-8.9 H GLN 82 - HA LEU 84 far 0 73 0 - 6.1-7.7 H ALA 43 - HA LEU 384 far 0 92 0 - 7.7-17.4 H GLN 82 - HA LEU 384 far 0 73 0 - 8.4-12.1 H ALA 42 - HA LEU 384 far 0 100 0 - 8.4-19.4 HE21 GLN 71 - HA LEU 384 far 0 97 0 - 9.1-15.6 Violated in 0 structures by 0.00 A. Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 84 - HA LEU 384 far 0 100 0 - 4.8-8.3 H ARG 78 - HA LEU 84 far 0 68 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.44: H VAL 88 + HA LEU 84 OK 44 93 48 100 4.1-6.4 3015/2.5=74, 4.6/3017=68, 5.0/3123=53, 362/383=51...(12) H VAL 88 - HA LEU 384 far 7 93 8 - 3.9-8.8 Violated in 13 structures by 0.46 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.38: H GLU 85 + HG LEU 84 OK 38 97 40 98 3.1-5.6 1087/2.5=72, 354/3022=66, 3024/2.1=56, 5.5=42...(7) H GLU 85 - HG LEU 384 far 0 97 0 - 4.6-10.6 HE21 GLN 71 - HG LEU 384 far 0 85 0 - 6.4-17.9 HE21 GLN 71 - HG LEU 84 far 0 85 0 - 8.7-15.7 Violated in 13 structures by 0.54 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.88: H LEU 84 + HG LEU 84 OK 88 100 93 96 1.4-3.6 3025/2.1=72, 354/3021=42, 5.3=31, ~816=30...(12) H LEU 84 - HG LEU 384 far 0 100 0 - 3.8-9.3 H ARG 78 - HG LEU 84 far 0 68 0 - 5.5-9.3 H ARG 78 - HG LEU 384 far 0 68 0 - 7.6-14.2 Violated in 2 structures by 0.00 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 0 out of 5 assignments used, quality = 0.00: H LEU 86 + QD1 LEU 384 far 5 93 5 - 4.4-8.8 HD1 TRP 72 + QD1 LEU 384 far 2 65 3 - 4.2-11.4 H LEU 86 + QD1 LEU 84 far 0 93 0 - 4.9-6.5 HD1 TRP 72 + QD1 LEU 84 far 0 65 0 - 7.1-10.8 HZ PHE 47 + QD1 LEU 84 far 0 73 0 - 9.7-13.0 Violated in 19 structures by 0.68 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.84 A increased from 4.08 A): 1 out of 6 assignments used, quality = 0.85: H GLU 85 + QD1 LEU 84 OK 85 97 88 100 4.1-5.5 1087/2.3=89, 3021/2.1=89, 354/1080=85, 3.6/816=82...(14) H GLU 85 - QD1 LEU 384 far 7 97 8 - 3.9-8.5 HE21 GLN 71 - QD1 LEU 384 far 0 85 0 - 5.7-13.4 HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 6.4-11.9 H ALA 43 - QD1 LEU 384 far 0 73 0 - 8.0-14.1 H ALA 42 - QD1 LEU 384 far 0 99 0 - 8.3-15.6 Violated in 4 structures by 0.05 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.90: H LEU 84 + QD1 LEU 84 OK 90 100 90 100 1.6-3.5 1080=100, 3022/2.1=60, 3.0/816=53, 348/1074=29...(15) H LEU 84 - QD1 LEU 384 far 5 100 5 - 2.5-7.2 H ARG 78 - QD1 LEU 84 far 0 68 0 - 3.9-7.1 H ARG 78 - QD1 LEU 384 far 0 68 0 - 5.4-9.9 Violated in 3 structures by 0.06 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 5.28 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.55: H ARG 74 + QD1 LEU 84 OK 55 63 88 100 1.3-5.7 4.8/8315=75, 4.8/3006=70, 5.9/3007=46, 4.6/1933=45...(12) H ARG 74 - QD1 LEU 384 poor 19 63 45 66 2.8-7.6 5.0/2997=29, 5.0/3067=24, 4.6/1933=23, 4.8/2680=7...(7) H GLN 71 - QD1 LEU 384 far 16 93 18 - 3.7-10.2 H GLN 71 - QD1 LEU 84 far 7 93 8 - 4.4-8.6 Violated in 4 structures by 0.11 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 6 assignments used, quality = 0.00: H ARG 66 + QD1 LEU 384 far 0 87 0 - 6.1-11.7 HE ARG 44 + QD1 LEU 384 far 0 71 0 - 6.2-14.2 H ARG 66 + QD1 LEU 84 far 0 87 0 - 6.6-10.1 H LEU 65 + QD1 LEU 384 far 0 60 0 - 7.9-13.0 HE ARG 44 + QD1 LEU 84 far 0 71 0 - 8.0-13.6 H LEU 65 + QD1 LEU 84 far 0 60 0 - 9.2-13.5 Violated in 20 structures by 2.23 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 84 + HG3 GLU 81 far 0 96 0 - 5.5-8.0 QD1 LEU 87 + HG3 GLU 381 far 0 96 0 - 6.4-13.3 QD1 LEU 87 + HG3 GLU 81 far 0 96 0 - 7.0-10.5 QD2 LEU 89 + HG3 GLU 381 far 0 93 0 - 7.3-18.0 QD2 LEU 89 + HG3 GLU 81 far 0 93 0 - 7.4-15.4 QD1 LEU 84 + HG3 GLU 381 far 0 96 0 - 7.4-11.5 QD1 LEU 65 + HG3 GLU 381 far 0 100 0 - 9.3-16.5 Violated in 20 structures by 1.95 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 18 assignments used, quality = 0.00: QD1 LEU 87 + HG2 GLU 85 far 4 58 8 - 4.2-7.7 QD2 LEU 89 + HG2 GLU 385 far 1 56 3 - 3.5-12.5 QD1 LEU 87 + HG2 GLU 385 far 0 58 0 - 4.6-10.5 QD1 LEU 84 + HG2 GLU 85 far 0 58 0 - 5.2-7.4 QD1 LEU 84 + HG2 GLU 81 far 0 96 0 - 5.3-7.5 QD1 LEU 84 + HG2 GLU 385 far 0 58 0 - 5.4-10.2 QD2 LEU 89 + HG2 GLU 85 far 0 56 0 - 5.6-10.7 QD1 LEU 87 + HG2 GLU 381 far 0 96 0 - 6.2-12.8 QD1 LEU 87 + HG2 GLU 81 far 0 96 0 - 7.4-10.0 QD1 LEU 84 + HG2 GLU 381 far 0 96 0 - 7.6-11.2 QD2 LEU 89 + HG2 GLU 381 far 0 93 0 - 7.9-17.2 QD2 LEU 89 + HG2 GLU 81 far 0 93 0 - 8.4-15.3 QD1 LEU 65 + HG2 GLU 85 far 0 65 0 - 8.6-12.8 QD1 LEU 65 + HG2 GLU 385 far 0 65 0 - 8.8-12.9 QD1 LEU 65 + HG2 GLU 381 far 0 100 0 - 9.6-16.8 Violated in 16 structures by 0.29 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 5.04 A increased from 4.03 A): 1 out of 10 assignments used, quality = 0.68: QD2 LEU 86 + HG3 GLU 85 OK 68 68 100 100 3.3-5.0 3031/1.8=93, 2.1/3057=70, 6.6/325=39, 1098/5.8=36...(8) QD2 LEU 86 - HG3 GLU 385 poor 14 68 20 - 3.9-11.5 QG1 VAL 88 - HG3 GLU 385 far 0 98 0 - 5.9-12.2 QG1 VAL 88 - HG3 GLU 85 far 0 98 0 - 6.0-8.8 QG1 VAL 77 - HG3 GLU 385 far 0 95 0 - 8.1-15.1 QG1 VAL 77 - HG3 GLU 85 far 0 95 0 - 8.4-13.0 QD1 LEU 93 - HG3 GLU 385 far 0 85 0 - 9.6-14.7 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.35 A): 1 out of 16 assignments used, quality = 0.28: QD2 LEU 86 + HG2 GLU 85 OK 28 68 45 91 3.3-6.1 3030/1.8=60, ~3057=41, 1098/5.8=26, 1090/1085=23...(7) QD2 LEU 86 - HG2 GLU 385 far 3 68 5 - 3.8-11.5 QD2 LEU 86 - HG2 GLU 381 far 0 37 0 - 5.6-15.2 QG1 VAL 77 - HG2 GLU 381 far 0 57 0 - 6.4-15.9 QG1 VAL 88 - HG2 GLU 385 far 0 98 0 - 6.7-12.7 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 6.8-10.1 QG1 VAL 88 - HG2 GLU 85 far 0 98 0 - 6.9-10.0 QG1 VAL 88 - HG2 GLU 381 far 0 61 0 - 7.1-16.0 QG1 VAL 77 - HG2 GLU 385 far 0 95 0 - 7.8-14.7 QG1 VAL 77 - HG2 GLU 81 far 0 57 0 - 8.3-11.7 QG1 VAL 77 - HG2 GLU 85 far 0 95 0 - 8.6-12.9 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 8.7-13.7 QD1 LEU 93 - HG2 GLU 385 far 0 85 0 - 9.8-15.5 Violated in 16 structures by 0.68 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 0 out of 8 assignments used, quality = 0.00: QG1 VAL 88 + HA GLU 385 far 2 90 3 - 3.8-9.9 QG1 VAL 88 + HA GLU 85 far 0 90 0 - 4.3-7.4 QG1 VAL 77 + HA GLU 85 far 0 83 0 - 8.3-13.0 QD1 LEU 93 + HA GLU 85 far 0 96 0 - 8.7-14.1 QD1 LEU 93 + HA GLU 385 far 0 96 0 - 8.7-13.6 QG1 VAL 77 + HA GLU 385 far 0 83 0 - 9.0-14.6 Violated in 20 structures by 2.24 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 0 out of 8 assignments used, quality = 0.00: QG1 VAL 88 + QB GLU 385 far 0 90 0 - 5.1-10.6 QG1 VAL 88 + QB GLU 85 far 0 90 0 - 5.3-8.0 QG1 VAL 77 + QB GLU 85 far 0 83 0 - 7.8-11.8 QD1 LEU 93 + QB GLU 85 far 0 96 0 - 8.1-12.9 QD1 LEU 93 + QB GLU 385 far 0 96 0 - 8.1-12.8 QG1 VAL 77 + QB GLU 385 far 0 83 0 - 8.7-13.8 Violated in 20 structures by 1.81 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 5.50 A increased from 4.82 A): 1 out of 7 assignments used, quality = 0.30: HB2 SER 79 + HG2 GLU 81 OK 30 52 70 83 3.7-5.7 344/4.9=58, 342/5.0=51, 331/7.3=16 HA SER 79 - HG2 GLU 81 far 4 52 8 - 5.5-7.3 HB2 SER 79 - HG2 GLU 85 far 2 89 3 - 5.4-8.6 HA GLU 41 - HG2 GLU 385 far 0 100 0 - 7.7-22.3 HA SER 79 - HG2 GLU 85 far 0 89 0 - 8.1-11.3 HA GLU 41 - HG2 GLU 85 far 0 100 0 - 8.5-20.6 HB2 SER 79 - HG2 GLU 381 far 0 52 0 - 9.7-19.8 Violated in 6 structures by 0.09 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 4 assignments used, quality = 0.00: HB2 SER 79 + HG3 GLU 85 far 0 89 0 - 5.7-9.7 HA GLU 41 + HG3 GLU 385 far 0 100 0 - 7.1-21.7 HA SER 79 + HG3 GLU 85 far 0 89 0 - 8.6-11.5 HA GLU 41 + HG3 GLU 85 far 0 100 0 - 8.7-19.7 Violated in 20 structures by 2.11 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 0 100 0 - 8.2-14.1 H SER 111 + HG3 GLU 385 far 0 100 0 - 8.4-16.0 Violated in 20 structures by 6.38 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 6 assignments used, quality = 0.73: H GLU 85 + HG3 GLU 85 OK 73 83 90 98 1.8-4.1 1085/1.8=69, 3.0/325=63, 5.2=43, 358/5.8=24...(10) H GLN 82 - HG3 GLU 85 far 0 100 0 - 4.2-7.6 H GLU 85 - HG3 GLU 385 far 0 83 0 - 5.5-12.4 H GLU 114 - HG3 GLU 85 far 0 76 0 - 7.7-15.5 H GLN 82 - HG3 GLU 385 far 0 100 0 - 8.7-16.3 H ALA 42 - HG3 GLU 385 far 0 76 0 - 9.3-24.3 Violated in 1 structures by 0.01 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: H SER 111 + HG2 GLU 85 far 0 99 0 - 9.1-15.3 H SER 111 + HG2 GLU 385 far 0 99 0 - 9.3-17.0 Violated in 20 structures by 6.88 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 2 out of 8 assignments used, quality = 0.96: H GLU 85 + HG2 GLU 85 OK 91 96 98 98 2.0-3.6 1085=75, 3037/1.8=62, ~325=32, ~1389=31...(10) H GLN 82 + HG2 GLU 81 OK 56 60 98 97 1.8-3.4 1058/1.8=57, 1062/2.9=41, 5.0=37, 335/4.9=31...(11) H GLN 82 - HG2 GLU 85 far 0 97 0 - 3.7-6.9 H GLU 85 - HG2 GLU 81 far 0 58 0 - 4.7-7.2 H GLU 85 - HG2 GLU 385 far 0 96 0 - 5.4-11.8 H GLN 82 - HG2 GLU 385 far 0 97 0 - 8.5-15.6 H GLU 85 - HG2 GLU 381 far 0 58 0 - 8.7-14.9 HE21 GLN 71 - HG2 GLU 381 far 0 65 0 - 9.3-23.1 Violated in 0 structures by 0.00 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 0 out of 2 assignments used, quality = 0.00: H SER 111 + QB GLU 85 far 0 99 0 - 7.0-13.4 H SER 111 + QB GLU 385 far 0 99 0 - 8.2-14.6 Violated in 20 structures by 5.45 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.65: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.1-2.7 3.3=100 H GLN 82 - QB GLU 85 far 5 100 5 - 3.7-5.6 H GLU 85 - QB GLU 385 far 0 65 0 - 6.8-10.6 H GLU 114 - QB GLU 85 far 0 90 0 - 7.5-12.8 H GLU 114 - QB GLU 385 far 0 90 0 - 8.8-14.7 H GLN 82 - QB GLU 385 far 0 100 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 0 out of 4 assignments used, quality = 0.00: H GLU 113 + QB GLU 85 far 0 100 0 - 5.9-11.5 H GLU 113 + QB GLU 385 far 0 100 0 - 6.8-13.6 H GLY 110 + QB GLU 85 far 0 99 0 - 7.3-14.9 H GLY 110 + QB GLU 385 far 0 99 0 - 9.3-16.0 Violated in 20 structures by 3.57 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 7 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.6-2.9 3.0=100 H GLN 82 - HA GLU 85 far 0 100 0 - 5.5-7.5 H GLU 85 - HA GLU 385 far 0 83 0 - 5.9-10.4 H GLU 114 - HA GLU 85 far 0 76 0 - 8.6-14.0 HE21 GLN 71 - HA GLU 385 far 0 97 0 - 9.5-19.0 H GLU 114 - HA GLU 385 far 0 76 0 - 9.8-15.7 H GLN 82 - HA GLU 385 far 0 100 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: H VAL 88 + HA GLU 85 far 5 100 5 - 3.5-6.2 H VAL 88 + HA GLU 385 far 0 100 0 - 4.4-9.2 Violated in 20 structures by 1.42 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 1 out of 10 assignments used, quality = 0.99: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.2-2.6 2.9=100 HB3 LEU 89 - HA LEU 386 far 15 100 15 - 2.2-9.1 HB3 LEU 89 - HA LEU 86 far 7 100 8 - 3.5-5.6 HB3 LEU 86 - HA LEU 386 far 0 99 0 - 4.6-11.8 HB3 LEU 65 - HA LEU 386 far 0 89 0 - 6.4-11.6 HB3 LEU 62 - HA LEU 386 far 0 87 0 - 6.4-15.0 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 7.0-12.8 HB3 LEU 62 - HA LEU 86 far 0 87 0 - 7.1-15.3 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 1.9-2.7 3.1=100 QD1 LEU 86 - HB3 LEU 386 far 0 78 0 - 6.1-10.9 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 8 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-3.2 3.1=100 QG1 VAL 88 - HB3 LEU 386 far 0 83 0 - 4.1-12.0 QD2 LEU 86 - HB3 LEU 386 far 0 100 0 - 5.2-8.5 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 5.2-8.7 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 7.7-14.2 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 3.00 A increased from 2.40 A): 1 out of 12 assignments used, quality = 0.68: QD1 LEU 87 + QD2 LEU 86 OK 68 99 88 78 1.3-3.4 1104/1105=24, 3.1/3052=23, 8271/8187=17, 3117/2998=12...(13) QD1 LEU 87 - QD2 LEU 386 poor 11 99 25 44 1.3-5.9 3117/2998=21, 3133/8187=16, 3096/1105=4, 3.1/3052=3...(7) QD1 LEU 84 - QD2 LEU 386 far 10 99 10 - 2.5-8.3 QD2 LEU 89 - QD2 LEU 386 far 5 99 5 - 2.1-9.3 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 3.3-8.0 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 3.6-6.2 QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 5.8-9.0 QD2 LEU 45 - QD2 LEU 386 far 0 90 0 - 6.1-16.6 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 6.1-9.0 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 7.6-15.1 Violated in 4 structures by 0.06 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 1 out of 20 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 far 17 100 18 - 1.8-4.7 HB3 GLU 41 - QD2 LEU 386 far 9 92 10 - 2.0-16.5 HG LEU 84 - QD2 LEU 386 far 5 99 5 - 2.0-10.2 HG2 ARG 103 - QD2 LEU 122 far 3 54 5 - 2.5-5.7 HG2 ARG 123 - QD2 LEU 122 far 2 72 3 - 2.2-7.8 HB ILE 100 - QD2 LEU 122 far 0 77 0 - 3.2-7.5 HG LEU 87 - QD2 LEU 386 far 0 100 0 - 3.2-7.6 HG LEU 86 - QD2 LEU 386 far 0 100 0 - 3.6-9.2 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 4.3-11.7 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 4.4-7.5 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 5.0-14.6 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 5.3-8.9 HG3 PRO 112 - QD2 LEU 386 far 0 97 0 - 5.3-12.1 HG2 GLN 91 - QD2 LEU 386 far 0 65 0 - 5.5-13.2 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 5.9-11.8 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 6.3-11.6 QB ARG 48 - QD2 LEU 386 far 0 63 0 - 6.9-15.5 HB3 ARG 74 - QD2 LEU 386 far 0 95 0 - 8.0-13.0 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 8.4-14.2 Violated in 0 structures by 0.00 A. Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A): 1 out of 13 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LEU 89 - QD2 LEU 386 far 5 99 5 - 3.3-9.6 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.0-7.3 HB3 LEU 86 - QD2 LEU 386 far 0 100 0 - 5.2-8.5 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 5.6-10.2 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 6.0-11.0 HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 8.2-13.9 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 9.0-14.5 HB3 LEU 93 - QD2 LEU 422 far 0 40 0 - 9.5-19.0 HB3 LEU 93 - QD2 LEU 386 far 0 60 0 - 9.6-15.1 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 4.41 A increased from 3.72 A): 1 out of 14 assignments used, quality = 0.73: HB2 LEU 87 + QD2 LEU 86 OK 73 78 98 96 2.4-4.5 3.1/3049=73, 4.0/1105=49, 6.1/339=34, 3105/3077=31...(7) HB2 LEU 87 - QD2 LEU 386 poor 10 78 35 38 1.7-7.7 3.1/3049=12, 354/7.0=9, 350/6.3=8, 4.0/1105=7...(6) QG GLU 125 - QD2 LEU 122 far 10 78 13 - 3.0-9.8 HG2 GLU 41 - QD2 LEU 386 far 7 97 8 - 4.1-18.7 HB VAL 88 - QD2 LEU 386 far 2 87 3 - 3.8-10.1 QB GLN 107 - QD2 LEU 122 far 2 76 3 - 4.4-10.2 HB2 PRO 126 - QD2 LEU 122 far 2 76 3 - 4.0-13.5 HB VAL 88 - QD2 LEU 86 far 0 87 0 - 5.6-7.9 HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 5.9-11.6 QG GLU 125 - QD2 LEU 422 far 0 78 0 - 5.9-23.0 HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 6.5-16.7 HB2 PRO 126 - QD2 LEU 422 far 0 76 0 - 9.0-28.5 HB2 GLN 64 - QD2 LEU 386 far 0 78 0 - 9.6-14.9 HG3 GLU 76 - QD2 LEU 86 far 0 81 0 - 9.8-14.4 Violated in 1 structures by 0.01 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 11 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 1.9-2.7 3.1=100 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 4.5-7.9 HB3 LEU 89 - QD1 LEU 386 far 0 99 0 - 4.9-11.5 HB3 LEU 86 - QD1 LEU 386 far 0 100 0 - 6.1-10.9 HB3 LEU 65 - QD1 LEU 386 far 0 98 0 - 8.0-12.0 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 8.2-12.7 HB3 LEU 62 - QD1 LEU 386 far 0 68 0 - 8.6-15.9 HB3 LEU 62 - QD1 LEU 86 far 0 68 0 - 9.1-16.2 HB3 LEU 93 - QD1 LEU 386 far 0 60 0 - 9.6-16.2 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 16 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 41 - QD1 LEU 386 far 9 92 10 - 2.2-18.7 HG LEU 84 - QD1 LEU 386 far 2 99 3 - 3.0-12.2 HG LEU 87 - QD1 LEU 86 far 0 100 0 - 4.2-7.2 HG3 PRO 112 - QD1 LEU 386 far 0 97 0 - 4.2-13.6 HG LEU 87 - QD1 LEU 386 far 0 100 0 - 4.5-9.6 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 5.0-13.2 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 5.1-8.0 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 5.4-16.4 HG LEU 86 - QD1 LEU 386 far 0 100 0 - 5.8-10.9 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 7.2-12.6 HG2 GLN 91 - QD1 LEU 386 far 0 65 0 - 7.6-14.9 HB3 ARG 74 - QD1 LEU 386 far 0 95 0 - 7.9-14.6 QB ARG 48 - QD1 LEU 386 far 0 63 0 - 8.0-17.1 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 8.3-13.8 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 9.0-15.6 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 3.25 A increased from 2.89 A): 1 out of 23 assignments used, quality = 0.99: HB2 LEU 86 + QD1 LEU 86 OK 99 99 100 100 2.0-3.2 3.1=100 QB LEU 84 - QD1 LEU 386 poor 15 90 30 54 2.0-9.6 2998/2.1=48, 3011/5.1=4, 8272/7.0=4, 3114/7.0=4 HB3 GLU 41 - QD1 LEU 386 far 9 73 13 - 2.2-18.7 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 4.4-6.3 QE MET 83 - QD1 LEU 86 far 0 100 0 - 4.6-6.6 HB2 LEU 86 - QD1 LEU 386 far 0 99 0 - 5.3-10.2 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 5.4-12.1 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 5.4-16.4 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 6.2-13.3 HG2 ARG 70 - QD1 LEU 386 far 0 65 0 - 6.2-13.0 QE MET 83 - QD1 LEU 386 far 0 100 0 - 6.5-10.6 HB2 LEU 45 - QD1 LEU 386 far 0 90 0 - 6.6-20.6 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 7.2-12.6 HB3 ARG 74 - QD1 LEU 386 far 0 68 0 - 7.9-14.6 QB ARG 48 - QD1 LEU 386 far 0 97 0 - 8.0-17.1 HB2 LEU 62 - QD1 LEU 386 far 0 85 0 - 8.7-16.6 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 9.0-15.6 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 9.2-18.2 HB2 LEU 62 - QD1 LEU 86 far 0 85 0 - 9.7-16.8 HG2 ARG 78 - QD1 LEU 386 far 0 100 0 - 9.8-16.1 HG3 PRO 109 - QD1 LEU 386 far 0 76 0 - 9.9-18.8 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 = 0.27: HG3 MET 83 + QD1 LEU 86 OK 27 99 35 77 3.5-5.7 3.8/3062=54, 1.8/3058=42, 2954/6.9=7, 2954/8.6=6 QG GLU 90 - QD1 LEU 86 far 4 89 5 - 3.9-10.2 QG GLU 90 - QD1 LEU 386 far 4 89 5 - 4.0-10.1 HG3 MET 83 - QD1 LEU 386 far 0 99 0 - 5.2-10.5 QB GLN 71 - QD1 LEU 386 far 0 90 0 - 5.2-14.7 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 6.0-15.3 HB2 LEU 68 - QD1 LEU 386 far 0 99 0 - 7.3-16.3 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 8.6-13.5 Violated in 10 structures by 0.30 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.29 A increased from 4.04 A): 2 out of 10 assignments used, quality = 0.84: HG3 GLU 85 + QD1 LEU 86 OK 80 100 85 94 1.7-4.7 3030/2.1=56, ~3031=51, 5.8/3080=35, 325/6.6=26...(7) HG2 PRO 40 + QD1 LEU 386 OK 23 98 30 78 1.9-18.6 2.2/3059=78 HG3 GLU 85 - QD1 LEU 386 far 5 100 5 - 2.2-12.1 HG2 PRO 40 - QD1 LEU 86 far 2 98 3 - 3.7-17.3 HB2 LEU 89 - QD1 LEU 386 far 0 99 0 - 4.5-11.0 HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.2-8.4 HG3 GLU 114 - QD1 LEU 86 far 0 96 0 - 9.0-18.1 HB2 PRO 38 - QD1 LEU 386 far 0 98 0 - 9.6-24.8 HG3 GLU 114 - QD1 LEU 386 far 0 96 0 - 9.8-17.2 HG3 GLU 67 - QD1 LEU 386 far 0 100 0 - 9.9-15.0 Violated in 3 structures by 0.03 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 5.50 A increased from 4.59 A): 1 out of 7 assignments used, quality = 0.62: HG2 MET 83 + QD1 LEU 86 OK 62 73 85 100 2.2-5.6 1.8/3056=100, 3.8/3062=84, 2982/7.3=17, 2961/6.9=16...(6) HB2 CYS 69 - QD1 LEU 386 far 11 87 13 - 3.8-12.2 HD3 ARG 44 - QD1 LEU 386 far 2 97 3 - 4.2-15.6 HB2 CYS 69 - QD1 LEU 86 far 2 87 3 - 4.3-11.1 HG2 MET 83 - QD1 LEU 386 far 0 73 0 - 6.3-11.3 HD3 ARG 44 - QD1 LEU 86 far 0 97 0 - 6.8-13.1 HB3 ASP 37 - QD1 LEU 386 far 0 83 0 - 9.3-25.7 Violated in 2 structures by 0.01 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 0 out of 7 assignments used, quality = 0.00: QB PRO 40 - QD1 LEU 386 lone 4 90 28 14 2.0-16.0 2.2/3057=14 HB3 TRP 72 - QD1 LEU 386 far 2 97 3 - 3.7-15.2 QB PRO 40 - QD1 LEU 86 far 2 90 3 - 4.1-14.6 HD3 ARG 78 - QD1 LEU 86 far 0 83 0 - 5.4-12.1 HA ARG 44 - QD1 LEU 386 far 0 85 0 - 6.4-16.1 HB3 TRP 72 - QD1 LEU 86 far 0 97 0 - 7.0-13.2 HA ARG 44 - QD1 LEU 86 far 0 85 0 - 8.9-14.7 Violated in 18 structures by 2.24 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: HA CYS 69 + QD1 LEU 386 far 0 65 0 - 4.1-13.6 HD2 ARG 78 + QD1 LEU 86 far 0 68 0 - 4.7-11.8 HA CYS 69 + QD1 LEU 86 far 0 65 0 - 4.8-12.4 HD2 ARG 66 + QD1 LEU 386 far 0 100 0 - 5.8-14.8 HD2 ARG 66 + QD1 LEU 86 far 0 100 0 - 6.4-14.4 HE2 LYS 80 + QD1 LEU 386 far 0 99 0 - 8.5-17.3 HE2 LYS 80 + QD1 LEU 86 far 0 99 0 - 8.7-10.7 HB2 PHE 92 + QD1 LEU 386 far 0 95 0 - 9.5-13.6 HB2 PHE 92 + QD1 LEU 86 far 0 95 0 - 9.8-13.4 Violated in 20 structures by 1.90 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 73 + QD1 LEU 86 far 0 100 0 - 5.4-10.1 HA LEU 73 + QD1 LEU 386 far 0 100 0 - 6.0-12.8 HD2 ARG 70 + QD1 LEU 86 far 0 100 0 - 7.0-13.6 HD2 ARG 70 + QD1 LEU 386 far 0 100 0 - 7.2-13.0 QD ARG 46 + QD1 LEU 386 far 0 73 0 - 8.3-18.6 Violated in 20 structures by 3.10 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.89 A increased from 3.66 A): 1 out of 4 assignments used, quality = 0.65: HA MET 83 + QD1 LEU 86 OK 65 90 90 80 1.8-3.8 2975/2.1=49, 3.8/3056=44, 3.8/3058=30 HD3 PRO 40 - QD1 LEU 386 far 2 85 3 - 4.0-20.5 HA MET 83 - QD1 LEU 386 far 0 90 0 - 4.8-11.6 HD3 PRO 40 - QD1 LEU 86 far 0 85 0 - 6.0-19.2 Violated in 0 structures by 0.00 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 19 assignments used, quality = 0.99: HB2 LEU 86 + HB3 LEU 86 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLU 41 - HB3 LEU 386 far 2 73 3 - 1.9-22.0 QB LEU 84 - HB3 LEU 386 far 0 90 0 - 3.7-11.0 HB3 GLU 41 - HB3 LEU 86 far 0 73 0 - 4.7-20.0 QB LEU 84 - HB3 LEU 86 far 0 90 0 - 6.3-7.8 HB2 LEU 86 - HB3 LEU 386 far 0 99 0 - 6.5-11.7 HB2 LEU 45 - HB3 LEU 386 far 0 90 0 - 6.8-24.3 QE MET 83 - HB3 LEU 86 far 0 100 0 - 7.1-10.0 HG2 ARG 70 - HB3 LEU 386 far 0 65 0 - 8.2-16.7 HG2 ARG 70 - HB3 LEU 86 far 0 65 0 - 8.3-16.9 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 8.4-18.6 HB2 LEU 62 - HB3 LEU 386 far 0 85 0 - 8.5-18.1 QB ARG 48 - HB3 LEU 386 far 0 97 0 - 8.5-19.5 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 8.7-17.3 HB2 LEU 45 - HB3 LEU 86 far 0 90 0 - 9.2-22.2 QE MET 83 - HB3 LEU 386 far 0 100 0 - 9.2-13.4 HB2 LEU 62 - HB3 LEU 86 far 0 85 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 1 out of 12 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.3-3.0 3.0=100 HB3 GLU 41 - HB3 LEU 386 far 4 76 5 - 1.9-22.0 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 4.2-14.1 HG3 PRO 112 - HB3 LEU 386 far 0 100 0 - 4.3-14.0 HB3 GLU 41 - HB3 LEU 86 far 0 76 0 - 4.7-20.0 HG LEU 87 - HB3 LEU 86 far 0 97 0 - 5.0-8.3 HG LEU 86 - HB3 LEU 386 far 0 95 0 - 5.7-11.9 HG2 GLN 91 - HB3 LEU 386 far 0 85 0 - 5.7-17.0 HG LEU 84 - HB3 LEU 386 far 0 100 0 - 6.0-14.1 HG LEU 87 - HB3 LEU 386 far 0 97 0 - 6.1-11.5 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.7-10.1 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 8.4-15.1 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HB3 LEU 86 far 0 83 0 - 5.8-8.2 QD2 LEU 73 + HB3 LEU 386 far 0 83 0 - 6.1-10.6 Violated in 20 structures by 2.49 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HG LEU 86 far 7 100 8 - 4.1-7.1 QD2 LEU 73 + HG LEU 386 far 5 100 5 - 4.4-10.3 Violated in 18 structures by 1.00 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + QD1 LEU 84 OK 92 100 93 99 1.4-3.6 2937/1636=54, 2.1/2997=39, 1782/2.3=30, 3.1/1933=29...(25) QD2 LEU 73 + QD1 LEU 384 OK 50 100 58 87 1.4-5.1 2.1/2997=29, ~2993=21, 1782/2.3=20, 3.1/1933=15...(21) Violated in 0 structures by 0.00 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + QD1 LEU 86 far 0 100 0 - 3.9-5.8 QD2 LEU 73 + QD1 LEU 386 far 0 100 0 - 4.0-8.4 Violated in 20 structures by 1.52 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 10 assignments used, quality = 0.73: HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 86 far 3 60 5 - 2.4-7.7 HB3 LEU 89 - HB2 LEU 386 far 2 60 3 - 3.0-11.2 HB3 LEU 45 - HB2 LEU 386 far 0 63 0 - 6.3-25.4 HB3 LEU 86 - HB2 LEU 386 far 0 73 0 - 6.5-11.7 HB3 LEU 65 - HB2 LEU 386 far 0 95 0 - 6.8-12.7 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 8.1-13.7 HB3 LEU 93 - HB2 LEU 386 far 0 99 0 - 9.6-16.8 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 2.4-3.6 3.9=100 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 5.0-15.0 H LEU 86 - HB3 LEU 386 far 0 100 0 - 5.1-10.7 HZ PHE 47 - HB3 LEU 386 far 0 95 0 - 5.4-16.3 HD1 TRP 72 - HB3 LEU 386 far 0 90 0 - 5.5-18.1 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 7.5-15.7 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 0 out of 8 assignments used, quality = 0.00: HZ2 TRP 72 + HB3 LEU 386 far 6 78 8 - 3.6-14.3 HH2 TRP 72 + HB3 LEU 86 far 2 97 3 - 4.4-11.2 HH2 TRP 72 + HB3 LEU 386 far 2 97 3 - 4.5-13.6 HZ2 TRP 72 + HB3 LEU 86 far 2 78 3 - 4.4-11.6 QE PHE 47 + HB3 LEU 86 far 0 87 0 - 5.7-13.6 QE PHE 47 + HB3 LEU 386 far 0 87 0 - 5.9-14.5 H GLU 67 + HB3 LEU 86 far 0 100 0 - 8.6-16.5 H GLU 67 + HB3 LEU 386 far 0 100 0 - 8.6-16.4 Violated in 17 structures by 2.00 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 2.8-3.7 3.9=100 HZ PHE 47 - HB2 LEU 386 far 2 83 3 - 3.6-15.7 H LEU 86 - HB2 LEU 386 far 0 97 0 - 4.3-11.3 HD1 TRP 72 - HB2 LEU 386 far 0 76 0 - 4.5-19.0 HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 6.7-13.5 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 6.9-15.2 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 0 out of 8 assignments used, quality = 0.00: HZ2 TRP 72 + HB2 LEU 386 far 14 93 15 - 3.8-14.3 HH2 TRP 72 + HB2 LEU 86 far 8 85 10 - 4.3-10.7 QE PHE 47 + HB2 LEU 386 far 2 97 3 - 4.4-14.0 HZ2 TRP 72 + HB2 LEU 86 far 2 93 3 - 5.0-11.0 HH2 TRP 72 + HB2 LEU 386 far 0 85 0 - 5.1-13.0 QE PHE 47 + HB2 LEU 86 far 0 97 0 - 7.2-12.7 H GLU 67 + HB2 LEU 386 far 0 98 0 - 7.3-15.7 H GLU 67 + HB2 LEU 86 far 0 98 0 - 10.0-15.9 Violated in 13 structures by 1.50 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.96 A increased from 3.52 A): 1 out of 6 assignments used, quality = 0.97: H LEU 86 + HG LEU 86 OK 97 100 98 100 1.8-3.9 3077/2.1=78, 1095=76, 1099/2.1=75, 1096/3.0=65...(14) H LEU 86 - HG LEU 386 far 5 100 5 - 3.3-10.6 HD1 TRP 72 - HG LEU 386 far 5 90 5 - 3.3-18.1 HZ PHE 47 - HG LEU 386 far 0 95 0 - 4.8-16.5 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 4.9-14.9 HZ PHE 47 - HG LEU 86 far 0 95 0 - 6.6-14.7 Violated in 2 structures by 0.01 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 5.30 A increased from 4.46 A): 1 out of 3 assignments used, quality = 0.95: H LEU 87 + HG LEU 86 OK 95 100 95 100 2.5-5.4 5.6=86, 1105/2.1=85, 359/3075=85, 3082/2.1=85...(11) H LEU 87 - HG LEU 386 far 10 100 10 - 2.3-9.7 H ARG 46 - HG LEU 386 far 0 63 0 - 9.0-23.5 Violated in 2 structures by 0.02 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.2-3.3 1098=98, 1095/2.1=83, 1099/2.1=65, 3.0/339=58...(15) HD1 TRP 72 - QD2 LEU 386 far 14 90 15 - 1.8-13.1 H LEU 86 - QD2 LEU 386 far 2 100 3 - 3.5-9.0 HZ PHE 47 - QD2 LEU 386 far 2 95 3 - 3.6-11.9 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 4.1-10.6 HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 5.1-11.1 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 1 out of 11 assignments used, quality = 0.20: HZ2 TRP 72 + QD2 LEU 386 OK 20 93 23 97 1.1-9.5 193=85, 2.8/259=54, 5.0/224=34, 198/8187=22...(6) HH2 TRP 72 - QD2 LEU 386 poor 19 85 23 - 1.9-9.3 HH2 TRP 72 - QD2 LEU 86 poor 12 85 35 42 1.6-6.6 3095/3049=26, 204/6.9=10, 207/8187=7, 203/8.0=6 HZ2 TRP 72 - QD2 LEU 86 far 12 93 13 - 2.1-7.1 H ILE 100 - QD2 LEU 122 far 3 63 5 - 3.2-8.7 QE PHE 47 - QD2 LEU 386 far 2 97 3 - 3.5-10.7 H ARG 103 - QD2 LEU 122 far 1 54 3 - 3.7-6.5 QE PHE 47 - QD2 LEU 86 far 0 97 0 - 5.2-9.9 H GLU 67 - QD2 LEU 386 far 0 98 0 - 5.7-12.2 H GLU 67 - QD2 LEU 86 far 0 98 0 - 6.5-11.8 H ARG 103 - QD2 LEU 422 far 0 54 0 - 9.2-18.9 Violated in 17 structures by 3.66 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 0 out of 7 assignments used, quality = 0.00: H ARG 124 + QD2 LEU 122 far 0 78 0 - 3.6-6.5 H LEU 73 + QD2 LEU 386 far 0 97 0 - 5.0-11.3 H LEU 73 + QD2 LEU 86 far 0 97 0 - 5.4-9.5 H ARG 108 + QD2 LEU 122 far 0 68 0 - 6.5-13.8 H ARG 78 + QD2 LEU 86 far 0 73 0 - 7.2-11.4 H ARG 78 + QD2 LEU 386 far 0 73 0 - 9.0-13.6 H CYS 49 + QD2 LEU 386 far 0 71 0 - 9.4-17.8 Violated in 20 structures by 1.56 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.92: H LEU 86 + QD1 LEU 86 OK 92 100 93 100 1.5-3.8 1099=97, 1095/2.1=87, 3077/2.1=72, 1096/3.1=57...(16) HD1 TRP 72 - QD1 LEU 386 far 7 90 8 - 2.7-15.2 H LEU 86 - QD1 LEU 386 far 0 100 0 - 4.1-10.0 HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 4.8-13.0 HZ PHE 47 - QD1 LEU 386 far 0 95 0 - 5.8-13.9 HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 7.1-13.3 Violated in 4 structures by 0.03 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 0 out of 6 assignments used, quality = 0.00: HZ2 TRP 72 + QD1 LEU 386 poor 20 98 20 - 1.7-11.9 HZ2 TRP 72 + QD1 LEU 86 far 7 98 8 - 3.3-9.6 H TRP 72 + QD1 LEU 386 far 0 97 0 - 5.4-14.0 QE PHE 47 + QD1 LEU 386 far 0 95 0 - 5.7-12.5 QE PHE 47 + QD1 LEU 86 far 0 95 0 - 7.2-12.1 H TRP 72 + QD1 LEU 86 far 0 97 0 - 7.5-11.9 Violated in 14 structures by 1.66 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.90: H LEU 87 + QD1 LEU 86 OK 90 100 90 100 2.0-5.2 5.0=93, 1105/2.1=81, 359/3080=81, 3084/3.1=73...(15) H LEU 87 - QD1 LEU 386 far 7 100 8 - 3.7-9.8 H ARG 46 - QD1 LEU 386 far 0 63 0 - 8.3-19.8 Violated in 2 structures by 0.02 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.72 A increased from 4.45 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 3.4-4.6 4.6=100 H LEU 87 - HB3 LEU 386 far 2 100 3 - 2.7-10.5 H ARG 46 - HB3 LEU 386 far 0 63 0 - 8.7-23.6 Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.44 A increased from 4.18 A): 1 out of 3 assignments used, quality = 0.95: H LEU 87 + HB2 LEU 86 OK 95 100 95 100 2.0-4.5 4.6=91, 359/3.9=68, 1105/3.1=60, 3082/3.1=54...(14) H LEU 87 - HB2 LEU 386 far 7 100 8 - 2.0-10.5 H ARG 46 - HB2 LEU 386 far 0 63 0 - 9.3-23.5 Violated in 4 structures by 0.03 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 7 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.7-2.9 3.0=100 HZ2 TRP 72 - HA LEU 386 far 0 98 0 - 4.2-13.3 QE PHE 47 - HA LEU 386 far 0 95 0 - 5.6-12.9 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 5.8-11.0 H ILE 100 - HA ARG 103 far 0 67 0 - 6.8-8.0 QE PHE 47 - HA LEU 86 far 0 95 0 - 7.0-11.9 H TRP 72 - HA LEU 386 far 0 97 0 - 9.5-16.6 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 6 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.9-2.9 3.0=100 HZ PHE 47 - HA LEU 386 far 0 95 0 - 5.0-14.6 HD1 TRP 72 - HA LEU 386 far 0 90 0 - 5.6-17.8 H LEU 86 - HA LEU 386 far 0 100 0 - 6.3-10.3 HZ PHE 47 - HA LEU 86 far 0 95 0 - 6.4-13.4 HD1 TRP 72 - HA LEU 86 far 0 90 0 - 8.7-15.6 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A): 0 out of 5 assignments used, quality = 0.00: H GLU 90 + HA LEU 386 far 7 73 10 - 3.4-10.4 H GLU 90 + HA LEU 86 far 4 73 5 - 2.7-8.2 H ALA 117 + HA ARG 403 far 0 63 0 - 8.1-20.4 H GLY 94 + HA LEU 386 far 0 100 0 - 8.5-16.0 H GLY 94 + HA LEU 86 far 0 100 0 - 9.5-14.6 Violated in 19 structures by 1.72 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 1 out of 7 assignments used, quality = 0.24: H LEU 89 + HA LEU 86 OK 24 97 28 91 3.6-6.9 366/3.6=53, 3.9/1888=50, 1131/1886=38, 401/6.9=20...(6) H LEU 89 - HA LEU 386 far 7 97 8 - 3.6-9.6 H GLY 127 - HA ARG 103 far 0 34 0 - 5.0-21.2 H GLN 101 - HA ARG 103 far 0 47 0 - 6.4-7.0 H GLY 127 - HA ARG 403 far 0 34 0 - 6.5-34.0 H LEU 68 - HA LEU 386 far 0 99 0 - 8.9-17.2 H LEU 68 - HA LEU 86 far 0 99 0 - 8.9-16.8 Violated in 16 structures by 0.94 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 4.68 A increased from 3.75 A): 2 out of 4 assignments used, quality = 0.78: HZ3 TRP 72 + QD2 LEU 87 OK 62 78 83 96 1.7-5.4 2.4/204=53, ~3095=30, 4.3/192=30, 215=30...(13) HZ3 TRP 72 + QD2 LEU 387 OK 42 78 60 89 1.6-6.1 2.4/204=42, 4.3/192=31, 217/8280=29, 215=21...(12) HE3 TRP 72 - QD2 LEU 387 poor 20 99 25 81 2.7-7.1 210/8280=33, 4.3/204=30, 5.0/192=26, 2.5/215=21...(8) HE3 TRP 72 - QD2 LEU 87 poor 19 99 23 87 1.8-6.6 4.3/204=38, 2.5/215=31, 211/3134=27, 5.0/192=25...(8) Violated in 2 structures by 0.02 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 4.13 A increased from 3.30 A): 2 out of 6 assignments used, quality = 0.95: HH2 TRP 72 + QD2 LEU 87 OK 86 100 88 98 1.4-4.7 204=56, 120/4.0=51, 3095/2.1=38, 2.5/192=36...(15) HH2 TRP 72 + QD2 LEU 387 OK 63 100 70 91 1.4-5.5 204=44, 2.5/192=37, 206/8280=19, 207/3134=19...(13) H GLU 67 - QD2 LEU 387 far 7 99 8 - 3.6-8.0 H GLU 67 - QD2 LEU 87 far 2 99 3 - 4.0-9.0 QE PHE 47 - QD2 LEU 87 far 0 65 0 - 4.5-7.8 QE PHE 47 - QD2 LEU 387 far 0 65 0 - 5.4-8.4 Violated in 1 structures by 0.02 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 4.27 A increased from 3.60 A): 2 out of 2 assignments used, quality = 0.93: H LEU 87 + QD2 LEU 87 OK 89 97 93 100 1.6-4.3 1104/2.1=86, 4.7=75, 3100/2.1=70, 1110/3.1=69...(18) H LEU 87 + QD2 LEU 387 OK 33 97 35 96 1.9-6.1 1106=26, 1110/354=26, 1104/3116=25, 3100/3127=24...(22) Violated in 0 structures by 0.00 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 0 out of 4 assignments used, quality = 0.00: H GLU 90 + QD2 LEU 387 far 5 100 5 - 4.4-9.7 H GLU 90 + QD2 LEU 87 far 2 100 3 - 5.0-8.6 H ALA 63 + QD2 LEU 87 far 0 93 0 - 8.6-12.8 H ALA 63 + QD2 LEU 387 far 0 93 0 - 9.4-11.7 Violated in 19 structures by 1.76 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 5.19 A increased from 4.37 A): 2 out of 2 assignments used, quality = 0.96: H VAL 88 + QD2 LEU 87 OK 90 97 93 100 1.7-5.6 5.0=100 H VAL 88 + QD2 LEU 387 OK 59 97 63 98 2.1-6.8 4.2/354=33, 5.5/3127=27, 3098/2.1=25, 3.6/847=25...(18) Violated in 1 structures by 0.01 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 0 out of 2 assignments used, quality = 0.00: HE3 TRP 72 + QD1 LEU 387 poor 13 57 23 - 2.6-9.1 HE3 TRP 72 + QD1 LEU 87 far 4 57 8 - 3.7-6.8 Violated in 17 structures by 1.10 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 8 assignments used, quality = 0.93: HH2 TRP 72 + QD1 LEU 87 OK 84 97 88 99 1.6-5.6 120/4.0=55, 204/2.1=51, 205=43, 203/2.1=31...(16) HH2 TRP 72 + QD1 LEU 387 OK 40 97 43 96 1.6-7.3 ~8227=49, 204/2.1=41, 207/8186=38, ~192=25...(17) HZ2 TRP 72 + QD1 LEU 87 OK 21 76 30 92 1.8-6.1 192/2.1=31, ~204=31, 2.5/205=31, ~3090=27...(13) HZ2 TRP 72 - QD1 LEU 387 poor 17 76 23 - 2.0-8.0 QE PHE 47 - QD1 LEU 387 far 2 85 3 - 4.2-9.7 H GLU 67 - QD1 LEU 387 far 0 100 0 - 4.9-10.2 H GLU 67 - QD1 LEU 87 far 0 100 0 - 5.2-10.6 QE PHE 47 - QD1 LEU 87 far 0 85 0 - 5.2-9.5 Violated in 1 structures by 0.05 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.5-3.3 1104=99, 1110/3.1=59, 3100/2.1=58, 2.9/348=45...(20) H LEU 87 + QD1 LEU 387 OK 20 100 23 89 2.8-6.7 1102/8186=19, 1106/2.1=17, 1110/353=16, 4.7/3116=15...(22) H ARG 46 - QD1 LEU 387 far 0 60 0 - 7.0-16.4 H ARG 46 - QD1 LEU 87 far 0 60 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.87: H LEU 84 + QD1 LEU 87 OK 82 89 93 100 2.9-5.4 3.0/3123=63, 3.1/3117=56, 354/1091=38, ~3128=35...(19) H LEU 84 + QD1 LEU 387 OK 28 89 38 86 4.0-7.7 3.1/3117=30, 1082/8186=28, 3.0/8273=27, ~3114=21...(11) H ARG 78 - QD1 LEU 87 far 0 100 0 - 6.9-10.3 H ARG 78 - QD1 LEU 387 far 0 100 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 2 out of 2 assignments used, quality = 0.98: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 2.5-4.6 5.0=77, 364/1104=72, 1119/3.1=56, 3.6/348=53...(19) H VAL 88 + QD1 LEU 387 OK 39 97 43 93 2.8-6.9 3093/2.1=24, 5.0/3116=19, 4.2/353=19, 1123=18...(19) Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.27: H LEU 86 + HG LEU 87 OK 27 100 28 99 3.2-6.0 359/3100=59, 377/3.7=44, 3103/3.0=43, 3105/3.0=42...(13) HD1 TRP 72 - HG LEU 387 far 4 87 5 - 1.7-12.1 H LEU 86 - HG LEU 387 far 2 100 3 - 3.2-9.0 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 6.7-11.2 HZ PHE 47 - HG LEU 87 far 0 92 0 - 6.9-11.6 HZ PHE 47 - HG LEU 387 far 0 92 0 - 7.5-11.3 Violated in 15 structures by 0.73 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 4.29 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.87: H LEU 87 + HG LEU 87 OK 87 100 88 100 1.8-4.6 1104/2.1=89, 1110/3.0=74, 359/3099=57, 5.3=54...(17) H LEU 87 - HG LEU 387 poor 20 100 20 - 1.9-8.0 Violated in 2 structures by 0.03 A. Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.50 A increased from 5.00 A): 2 out of 2 assignments used, quality = 0.92: H VAL 88 + HG LEU 87 OK 88 97 90 100 2.8-5.7 5.5=100 H VAL 88 + HG LEU 387 OK 34 97 38 94 2.9-8.2 5.0/3127=34, 3093/2.1=33, 3098/2.1=27, 3.6/840=25...(13) Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 5.50 A increased from 4.97 A): 1 out of 6 assignments used, quality = 0.67: H LEU 86 + HB3 LEU 87 OK 67 100 68 100 4.0-5.9 359/4.0=89, 3099/3.0=88, 3105/1.8=80, 377/3.0=76...(11) H LEU 86 - HB3 LEU 387 far 17 100 18 - 4.1-9.3 HD1 TRP 72 - HB3 LEU 387 far 9 87 10 - 2.9-12.5 HZ PHE 47 - HB3 LEU 87 far 2 92 3 - 5.1-11.3 HD1 TRP 72 - HB3 LEU 87 far 2 87 3 - 5.5-11.2 HZ PHE 47 - HB3 LEU 387 far 0 92 0 - 5.8-9.9 Violated in 8 structures by 0.08 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 2 out of 2 assignments used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 1.5-4.3 4.2=100 H VAL 88 + HB3 LEU 387 OK 29 100 35 82 1.1-7.3 3107/1.8=20, 3093/3.1=20, 3.6/838=19, 371/2.9=19...(12) Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 5.50 A increased from 4.79 A): 1 out of 6 assignments used, quality = 0.79: H LEU 86 + HB2 LEU 87 OK 79 96 83 100 3.7-5.9 363/1110=92, 3099/3.0=86, 3103/1.8=80, 377/3.0=73...(14) H LEU 86 - HB2 LEU 387 far 17 96 18 - 3.7-9.0 HD1 TRP 72 - HB2 LEU 387 far 5 71 8 - 1.7-12.5 HZ PHE 47 - HB2 LEU 87 far 0 78 0 - 6.4-10.4 HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 6.8-11.5 HZ PHE 47 - HB2 LEU 387 far 0 78 0 - 7.0-11.6 Violated in 5 structures by 0.07 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + HB2 LEU 87 OK 97 97 100 100 2.1-3.6 4.0=100 H LEU 87 - HB2 LEU 387 far 17 97 18 - 1.3-7.6 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 2 out of 2 assignments used, quality = 0.98: H VAL 88 + HB2 LEU 87 OK 97 100 98 100 1.5-4.4 4.2=100 H VAL 88 + HB2 LEU 387 OK 32 100 38 85 0.9-6.9 3.6/350=20, 5.0/354=20, 3093/3.1=18, 371/2.9=18...(14) 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 2.2-3.7 4.0=100 H LEU 87 - HB3 LEU 387 far 14 97 15 - 1.5-7.4 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 3 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 87 + QD2 LEU 387 OK 38 100 45 84 1.3-3.6 3116=23, 2.1/3111=15, 3115/8280=15, 3.1/354=10...(23) QD1 LEU 84 + QD2 LEU 87 OK 24 100 33 74 1.6-4.8 8312/8280=27, 3067/8222=16, 2.3/3114=16, 816/3124=12...(11) QD1 LEU 84 - QD2 LEU 387 far 10 100 10 - 2.1-5.0 ?HB3 LEU 73 - QD2 LEU 87 far 10 95 10 - 1.9-4.5 ?HB3 LEU 73 - QD2 LEU 387 far 7 95 8 - 1.7-5.9 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 3.4-9.9 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 3.8-9.1 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 4.1-7.9 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 4.3-7.8 QD2 LEU 45 - QD2 LEU 387 far 0 96 0 - 7.9-14.1 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.91 A increased from 3.13 A): 2 out of 8 assignments used, quality = 0.94: QD1 LEU 73 + QD2 LEU 87 OK 80 99 83 98 1.4-4.6 3115/2.1=49, 2.1/3134=47, ~3133=29, 8278/3127=26...(21) QD1 LEU 73 + QD2 LEU 387 OK 69 99 70 100 1.6-5.0 8280=100, 8278/2.1=81, ~8186=46, 3115/2.1=43...(22) ?HB3 LEU 73 - QD2 LEU 387 poor 15 39 40 - 1.7-5.9 ?HB3 LEU 73 - QD2 LEU 87 lone 2 39 60 8 1.9-4.5 1777/3134=4, 206/204=2, 217/215=2 HB3 ARG 44 - QD2 LEU 387 far 0 81 0 - 4.1-11.4 HB3 ARG 44 - QD2 LEU 87 far 0 81 0 - 5.2-10.6 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 5.7-9.3 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 6.3-10.0 Violated in 3 structures by 0.01 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 2 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 87 + QD2 LEU 387 OK 52 100 60 86 1.5-3.9 3127=25, 2.1/3116=21, 3.0/354=15, ~3127=12...(22) HG LEU 84 - QD2 LEU 87 far 2 92 3 - 2.9-6.7 HG LEU 86 - QD2 LEU 387 far 0 100 0 - 3.6-8.3 HG LEU 84 - QD2 LEU 387 far 0 92 0 - 3.7-7.2 HG LEU 86 - QD2 LEU 87 far 0 100 0 - 3.9-6.8 HB3 GLU 41 - QD2 LEU 387 far 0 99 0 - 4.3-12.9 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 5.1-9.6 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 5.3-11.0 HB3 ARG 74 - QD2 LEU 387 far 0 99 0 - 5.6-10.2 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 5.8-11.7 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 6.0-11.2 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 8.7-12.9 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 LEU 87 + QD2 LEU 387 OK 60 100 63 97 1.4-5.5 354=32, 3.0/3127=24, 3.1/3116=21, 353/2.1=20...(30) HB VAL 88 - QD2 LEU 387 far 2 100 3 - 3.1-8.9 HB VAL 88 - QD2 LEU 87 far 0 100 0 - 3.9-7.6 HG2 GLU 41 - QD2 LEU 387 far 0 97 0 - 6.6-14.9 HG2 GLU 41 - QD2 LEU 87 far 0 97 0 - 8.3-13.8 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.85 A increased from 3.08 A): 2 out of 22 assignments used, quality = 0.97: QB LEU 84 + QD2 LEU 87 OK 90 100 90 100 1.2-4.5 3117/2.1=53, 2.5/3124=36, ~3123=30, 3001/3.1=27...(25) QB LEU 84 + QD2 LEU 387 OK 69 100 75 92 1.5-5.6 3117/2.1=29, 2.5/3124=23, 2939/8280=21, 2998/7.0=17...(22) ?HB3 LEU 73 - QD2 LEU 87 poor 16 28 58 - 1.9-4.5 ?HB3 LEU 73 - QD2 LEU 387 poor 11 28 40 - 1.7-5.9 HB2 LEU 86 - QD2 LEU 387 far 2 98 3 - 3.5-8.9 HG2 ARG 70 - QD2 LEU 87 lone 0 97 25 0 1.6-8.2 HG2 ARG 70 - QD2 LEU 387 lone 0 97 23 0 1.4-7.3 QE MET 83 - QD2 LEU 87 far 0 87 0 - 4.4-6.6 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 4.5-11.1 HB2 LEU 86 - QD2 LEU 87 far 0 98 0 - 4.6-7.0 QE MET 83 - QD2 LEU 387 far 0 87 0 - 4.9-7.6 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 5.2-11.0 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 5.9-10.0 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 7.2-10.8 HB2 LEU 45 - QD2 LEU 387 far 0 100 0 - 7.6-14.5 HB2 LEU 62 - QD2 LEU 387 far 0 100 0 - 8.2-12.5 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 8.3-13.0 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 8.6-12.2 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 8.7-12.9 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 9.0-13.1 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 9.1-14.0 HG2 ARG 78 - QD2 LEU 387 far 0 95 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 2 out of 8 assignments used, quality = 0.44: QD1 LEU 73 + QD1 LEU 87 OK 27 99 33 84 1.3-4.4 2.1/3133=27, 3110/2.1=20, ~3134=15, ~3132=12...(19) QD1 LEU 73 + QD1 LEU 387 OK 24 99 25 96 1.5-5.5 8278/2.1=49, 8280/2.1=47, 2.1/8186=41, ~8229=27...(19) ?HB3 LEU 73 - QD1 LEU 387 far 3 39 8 - 1.8-7.3 HB3 ARG 44 - QD1 LEU 387 far 0 81 0 - 3.7-13.6 HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 4.9-11.3 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 6.6-9.8 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 7.0-10.0 Violated in 10 structures by 0.25 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 87 + QD1 LEU 387 OK 50 100 55 91 1.3-3.6 3109=23, 3127/2.1=20, 3134/8186=16, 354/3.1=13...(28) ?HB3 LEU 73 - QD1 LEU 387 far 7 100 8 - 1.8-7.3 HG LEU 65 - QD1 LEU 387 far 0 63 0 - 6.5-10.5 HG LEU 65 - QD1 LEU 87 far 0 63 0 - 6.8-10.3 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.31 A increased from 3.12 A): 2 out of 23 assignments used, quality = 0.91: QB LEU 84 + QD1 LEU 87 OK 83 100 85 98 1.4-4.4 2.5/3123=41, 322=32, 3114/2.1=30, 3.1/3097=22...(25) QB LEU 84 + QD1 LEU 387 OK 45 100 53 86 1.3-5.6 2998/3049=38, 3114/2.1=23, 322=20, 2.5/3123=16...(16) HG2 ARG 70 - QD1 LEU 87 far 7 97 8 - 2.0-10.0 HG2 ARG 70 - QD1 LEU 387 far 7 97 8 - 2.7-9.6 HB2 LEU 86 - QD1 LEU 387 far 2 98 3 - 3.3-8.5 ?HB3 LEU 73 - QD1 LEU 387 far 2 28 8 - 1.8-7.3 HB2 LEU 86 - QD1 LEU 87 far 0 98 0 - 3.4-6.8 QE MET 83 - QD1 LEU 87 far 0 87 0 - 4.1-6.6 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 4.4-9.2 HG LEU 89 - QD1 LEU 387 far 0 73 0 - 5.0-11.2 QE MET 83 - QD1 LEU 387 far 0 87 0 - 5.1-7.5 HB2 LEU 45 - QD1 LEU 387 far 0 100 0 - 5.5-16.9 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 6.6-10.5 QD LYS 80 - QD1 LEU 387 far 0 93 0 - 6.9-12.1 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 7.1-11.4 QB ARG 48 - QD1 LEU 387 far 0 65 0 - 8.4-14.4 HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 8.4-13.5 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 8.9-15.7 HG2 ARG 78 - QD1 LEU 387 far 0 95 0 - 8.9-13.3 HG3 PRO 109 - QD1 LEU 387 far 0 99 0 - 9.9-18.2 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 9.9-13.8 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 1 out of 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 87 - QD1 LEU 387 poor 20 100 20 - 1.5-6.0 HG LEU 84 - QD1 LEU 387 far 9 92 10 - 2.5-7.8 HG LEU 86 - QD1 LEU 87 far 7 100 8 - 2.3-5.7 HG LEU 86 - QD1 LEU 387 far 5 100 5 - 3.1-8.3 HG LEU 84 - QD1 LEU 87 far 5 92 5 - 2.8-6.0 HB3 GLU 41 - QD1 LEU 387 far 2 99 3 - 1.8-15.3 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 5.4-11.9 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 5.5-10.4 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 6.0-12.4 HB3 ARG 74 - QD1 LEU 387 far 0 99 0 - 6.2-11.5 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 6.2-10.8 QB ARG 48 - QD1 LEU 387 far 0 81 0 - 8.4-14.4 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 1.9-3.2 3.1=100 HB2 LEU 87 + QD1 LEU 387 OK 38 99 40 95 1.9-5.7 353=28, 354/2.1=25, 3.1/3116=20, 1.8/837=14...(31) HB VAL 88 - QD1 LEU 387 far 0 97 0 - 4.0-8.6 HG2 GLU 41 - QD1 LEU 387 far 0 89 0 - 4.2-17.3 HB VAL 88 - QD1 LEU 87 far 0 97 0 - 5.2-7.1 HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 8.2-14.4 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 2 out of 7 assignments used, quality = 0.98: HA LEU 84 + QD1 LEU 87 OK 96 100 98 99 1.0-3.0 318=48, 2.5/3117=39, 3128/2.1=30, 3124/2.1=30...(23) HA LEU 84 + QD1 LEU 387 OK 38 100 50 76 2.4-5.9 2.5/3117=21, 3124/2.1=20, ~3114=12, 2941/8186=12...(15) HA LEU 45 - QD1 LEU 387 far 0 100 0 - 5.7-16.1 HA LEU 62 - QD1 LEU 387 far 0 81 0 - 8.3-11.2 HA LEU 62 - QD1 LEU 87 far 0 81 0 - 8.5-11.4 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 8.7-15.1 HA3 GLY 94 - QD1 LEU 387 far 0 63 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 2 out of 6 assignments used, quality = 0.99: HA LEU 84 + QD2 LEU 87 OK 97 100 98 100 1.5-4.1 3123/2.1=62, 3128/2.1=46, 2.5/3114=40, 3017/4.7=38...(23) HA LEU 84 + QD2 LEU 387 OK 63 100 68 94 2.2-5.3 2.5/3114=31, 2940/8280=25, 3123/2.1=24, 3123/3116=18...(19) HA LEU 45 - QD2 LEU 387 far 0 100 0 - 7.4-14.0 HA LEU 62 - QD2 LEU 387 far 0 81 0 - 7.4-10.3 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 7.5-11.1 HA LEU 45 - QD2 LEU 87 far 0 100 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 5.36 A increased from 4.51 A): 2 out of 8 assignments used, quality = 0.96: QD1 LEU 73 + HG LEU 87 OK 86 99 88 100 2.5-6.8 2.1/3132=60, 3115/2.1=53, 3110/2.1=52, ~3133=50...(14) QD1 LEU 73 + HG LEU 387 OK 72 99 73 100 3.0-6.5 8280/2.1=100, 8278=99, ~8229=85, ~8186=78...(21) ?HB3 LEU 73 - HG LEU 387 poor 11 39 28 - 3.0-8.0 ?HB3 LEU 73 - HG LEU 87 lone 2 39 55 8 3.0-7.3 1777/3132=4, 206/203=2, 3110/2.1=1 HB3 ARG 44 - HG LEU 387 far 0 81 0 - 5.6-14.6 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 6.6-12.5 HB3 ARG 44 - HG LEU 87 far 0 81 0 - 6.8-12.9 QD2 LEU 62 - HG LEU 387 far 0 96 0 - 7.9-11.2 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 11 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 387 poor 20 100 20 - 1.5-6.0 QD1 LEU 84 - HG LEU 87 far 15 100 15 - 2.5-5.4 ?HB3 LEU 73 - HG LEU 387 far 5 95 5 - 3.0-8.0 ?HB3 LEU 73 - HG LEU 87 far 2 95 3 - 3.0-7.3 QD1 LEU 84 - HG LEU 387 far 0 100 0 - 3.4-6.5 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 4.2-10.4 QD2 LEU 89 - HG LEU 387 far 0 100 0 - 4.3-12.0 QD1 LEU 65 - HG LEU 387 far 0 96 0 - 5.0-9.8 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 5.5-9.3 QD2 LEU 45 - HG LEU 387 far 0 96 0 - 9.3-16.9 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 + HG LEU 387 OK 92 100 95 97 1.5-3.9 8224=34, 3116/2.1=29, 3110/8278=26, 354/3.0=24...(27) ?HB3 LEU 73 - HG LEU 87 far 10 100 10 - 3.0-7.3 ?HB3 LEU 73 - HG LEU 387 far 5 100 5 - 3.0-8.0 HG LEU 65 - HG LEU 387 far 0 63 0 - 6.3-12.1 HG LEU 65 - HG LEU 87 far 0 63 0 - 7.5-12.6 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 2 out of 7 assignments used, quality = 0.98: HA LEU 84 + HG LEU 87 OK 97 100 98 100 1.6-4.5 3123/2.1=67, 317=51, 3124/2.1=50, 383/3099=48...(19) HA LEU 84 + HG LEU 387 OK 28 100 30 93 2.1-6.5 3124/2.1=32, 2940/8278=32, 3123/2.1=26, ~3114=23...(14) HA LYS 80 - HG LEU 87 far 0 73 0 - 6.2-11.3 HA LEU 62 - HG LEU 387 far 0 92 0 - 7.7-13.2 HA LYS 80 - HG LEU 387 far 0 73 0 - 8.0-13.3 HA LEU 45 - HG LEU 387 far 0 100 0 - 8.5-17.4 HA LEU 62 - HG LEU 87 far 0 92 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 7 assignments used, quality = 0.00: HG2 ARG 70 + HB2 LEU 387 far 0 73 0 - 3.6-10.8 HG2 ARG 70 + HB2 LEU 87 far 0 73 0 - 3.7-11.5 HG LEU 89 + HB2 LEU 387 far 0 97 0 - 5.5-12.2 HG LEU 89 + HB2 LEU 87 far 0 97 0 - 5.6-10.1 QD LYS 80 + HB2 LEU 87 far 0 81 0 - 8.8-13.3 Violated in 20 structures by 1.77 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.50 A increased from 5.21 A): 2 out of 8 assignments used, quality = 0.76: QD1 LEU 73 + HB2 LEU 87 OK 55 100 55 99 3.9-6.6 3115/3.1=52, 3110/3.1=48, ~3133=43, ~3134=41...(14) QD1 LEU 73 + HB2 LEU 387 OK 47 100 48 100 4.3-7.5 8278/3.0=96, 8280/3.1=94, ~8229=73, ~8186=67...(19) HB3 ARG 44 - HB2 LEU 387 far 7 92 8 - 4.2-13.7 ?HB3 LEU 73 - HB2 LEU 387 far 5 39 13 - 4.7-9.5 ?HB3 LEU 73 - HB2 LEU 87 far 4 39 10 - 5.3-8.1 QD2 LEU 62 - HB2 LEU 387 far 0 99 0 - 6.5-9.7 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 6.6-10.6 HB3 ARG 44 - HB2 LEU 87 far 0 92 0 - 7.1-13.2 Violated in 3 structures by 0.03 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.68 A increased from 4.41 A): 1 out of 10 assignments used, quality = 0.80: HA LEU 84 + HB2 LEU 87 OK 80 97 83 100 2.0-4.9 3017/4.0=57, 3123/3.1=53, 3128/3.0=51, 3020/4.2=41...(17) HA LEU 84 - HB2 LEU 387 poor 20 97 23 90 2.4-6.9 3124/3.1=26, 8273/3.1=24, ~3114=19, 2.5/3001=17...(15) HA ARG 66 - HB2 LEU 387 poor 15 65 35 65 1.9-8.3 8226/3.1=51, 2430/6.4=22, ~2413=4, 8226/354=4 HA ARG 66 - HB2 LEU 87 poor 7 65 40 28 2.7-7.8 8226/3113=18, 8226/3.1=9, ~2413=3 HA LEU 45 - HB2 LEU 387 far 0 97 0 - 6.1-18.3 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 7.8-11.4 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 7.8-12.3 HA LEU 62 - HB2 LEU 387 far 0 99 0 - 7.9-11.2 HA LYS 80 - HB2 LEU 387 far 0 89 0 - 9.5-13.6 HA3 GLY 94 - HB2 LEU 387 far 0 92 0 - 9.7-17.3 Violated in 5 structures by 0.11 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + HG LEU 87 OK 92 100 93 99 1.4-4.4 3133/2.1=58, 3134/2.1=54, ~3115=37, 8184=32...(15) QD2 LEU 73 + HG LEU 387 OK 50 100 50 100 1.6-6.8 2.1/8278=94, 8186/2.1=83, ~8270=69, ~8229=67...(20) Violated in 3 structures by 0.09 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + QD1 LEU 87 OK 93 100 95 99 1.0-3.0 2.1/3115=47, 3134/2.1=45, 3132/2.1=33, 1932=29...(22) QD2 LEU 73 + QD1 LEU 387 OK 50 100 50 100 1.4-5.7 8186=92, ~8229=48, ~8278=45, ~8280=45...(25) Violated in 1 structures by 0.06 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 2 out of 2 assignments used, quality = 0.94: QD2 LEU 73 + QD2 LEU 87 OK 84 100 88 97 1.2-2.9 3133/2.1=37, 2.1/3110=29, 1780=26, 3132/2.1=26...(23) QD2 LEU 73 + QD2 LEU 387 OK 62 100 63 99 1.3-4.2 2.1/8280=63, 8186/2.1=54, ~8270=40, ~8278=36...(24) Violated in 4 structures by 0.12 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 2 out of 16 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 88 + HB VAL 388 OK 45 100 55 83 1.5-5.1 677/3.0=17, 8200=13, 2.1/360=13, 3.2/356=13...(17) QD2 LEU 86 - HB VAL 388 far 0 83 0 - 3.8-10.1 QD1 LEU 93 - HB VAL 388 far 0 71 0 - 3.9-10.4 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 5.6-7.9 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 5.9-9.7 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 7.6-13.9 QG2 ILE 100 - HB2 PRO 426 far 0 89 0 - 7.9-24.6 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 8.1-18.5 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 8.4-18.7 QD1 LEU 118 - HB2 PRO 426 far 0 68 0 - 9.6-23.9 QD2 LEU 118 - HB2 PRO 426 far 0 92 0 - 9.7-22.4 QD2 LEU 118 - HB VAL 88 far 0 100 0 - 9.8-15.5 QD2 LEU 118 - HB VAL 388 far 0 100 0 - 9.9-15.5 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 10 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 88 - QG1 VAL 388 poor 17 100 23 76 1.5-4.3 2.1/3135=14, 3.2/677=11, 676/3.2=10, 3148/2262=10...(21) QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 7.6-10.2 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 7.7-10.9 QG2 VAL 88 - QG1 VAL 77 far 0 99 0 - 8.5-12.8 QG2 VAL 88 - QG1 VAL 377 far 0 99 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 3137 from c13no.peaks (0.91, 1.11, 24.39 ppm; 2.53 A): 1 out of 18 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 88 - QG2 VAL 388 poor 20 100 20 - 1.5-4.3 QD2 LEU 86 - QG2 VAL 388 far 2 83 3 - 2.6-8.3 QD1 LEU 93 - QG2 VAL 388 far 0 71 0 - 3.7-8.7 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 4.2-5.9 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 5.3-9.1 QG1 VAL 77 - QG2 VAL 88 far 0 99 0 - 8.5-12.8 QG2 VAL 77 - QG2 VAL 388 far 0 73 0 - 8.5-14.1 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 8.7-13.1 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 8.7-13.0 QG1 VAL 77 - QG2 VAL 388 far 0 99 0 - 8.8-12.8 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 9.0-12.7 QD1 LEU 118 - QG2 VAL 388 far 0 78 0 - 9.2-13.6 QD2 LEU 118 - QG2 VAL 388 far 0 100 0 - 9.2-12.6 HB3 LEU 96 - QG2 VAL 388 far 0 97 0 - 9.4-14.8 HB3 LEU 96 - QG2 VAL 88 far 0 97 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 0 out of 14 assignments used, quality = 0.00: HB2 LEU 86 + HA VAL 388 far 3 57 5 - 3.7-11.3 HG LEU 89 + HA VAL 388 far 2 100 3 - 3.9-8.8 HG LEU 89 + HA VAL 88 far 0 100 0 - 4.7-7.4 QB LEU 84 + HA VAL 88 far 0 81 0 - 5.0-8.2 QB LEU 84 + HA VAL 388 far 0 81 0 - 5.2-9.8 HB2 LEU 86 + HA VAL 88 far 0 57 0 - 5.4-8.5 HB2 LEU 62 + HA VAL 88 far 0 87 0 - 5.4-12.2 HB2 LEU 62 + HA VAL 388 far 0 87 0 - 6.1-11.0 HG2 ARG 70 + HA VAL 388 far 0 97 0 - 6.7-13.3 HG2 ARG 70 + HA VAL 88 far 0 97 0 - 7.2-13.9 HB2 LEU 45 + HA VAL 388 far 0 81 0 - 8.2-17.7 HB2 LEU 45 + HA VAL 88 far 0 81 0 - 9.2-17.1 Violated in 18 structures by 0.55 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 2 out of 7 assignments used, quality = 0.41: QB ARG 66 + HA VAL 88 OK 26 85 38 81 0.8-8.7 2426/677=19, ~2412=18, 2425/676=18, ~2411=18...(12) QB ARG 66 + HA VAL 388 OK 21 85 25 100 3.1-9.1 2425/3.2=66, 2426/3.2=64, ~2430=40, ~3144=35...(15) HB3 PRO 112 - HA VAL 88 far 6 63 10 - 4.2-8.5 HB3 PRO 112 - HA VAL 388 far 5 63 8 - 4.2-9.4 QB ALA 61 - HA VAL 88 far 0 95 0 - 5.1-9.6 QB ALA 61 - HA VAL 388 far 0 95 0 - 6.0-9.1 HG LEU 96 - HA VAL 388 far 0 99 0 - 9.8-17.7 Violated in 11 structures by 0.62 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 5.50 A increased from 4.87 A): 2 out of 6 assignments used, quality = 0.81: QD2 LEU 65 + HA VAL 388 OK 68 97 73 98 3.3-6.4 ~8282=67, 2405/3154=37, ~3146=36, 291/3153=31...(12) QD2 LEU 65 + HA VAL 88 OK 40 97 50 82 3.6-6.6 2405/95=29, 6.3/3139=25, ~2364=21, 1153/3155=19...(8) HG2 ARG 44 - HA VAL 388 lone 3 89 28 13 3.1-14.1 319/3154=12 HG2 ARG 44 - HA VAL 88 far 2 89 3 - 4.0-13.6 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 8 assignments used, quality = 0.67: QD2 LEU 62 + HA VAL 88 OK 45 97 48 99 3.1-8.2 1124/3.0=61, 3148/3.2=49, 2262/3.2=34, 2314/3.6=32...(15) QD2 LEU 62 + HA VAL 388 OK 40 97 43 98 3.9-6.8 ~8300=62, 2262/3.2=51, 3148/3.2=34, ~2270=27...(13) HB3 ARG 44 - HA VAL 388 far 5 100 5 - 3.9-14.6 HB3 ARG 44 - HA VAL 88 far 0 100 0 - 5.7-12.3 QD1 LEU 73 - HA VAL 88 far 0 90 0 - 7.2-10.4 QD1 LEU 73 - HA VAL 388 far 0 90 0 - 7.4-10.6 Violated in 7 structures by 0.31 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 1 out of 5 assignments used, quality = 1.00: HB VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG2 VAL 388 far 15 100 15 - 1.6-6.7 HB2 LEU 87 - QG2 VAL 88 far 15 100 15 - 2.3-4.9 HB VAL 88 - QG2 VAL 388 far 12 100 13 - 1.7-5.5 HG2 GLU 41 - QG2 VAL 388 far 0 99 0 - 9.6-19.1 Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 1 out of 10 assignments used, quality = 0.99: HB VAL 88 + QG1 VAL 88 OK 99 99 100 100 2.1-2.1 2.1=100 HB VAL 88 - QG1 VAL 388 far 10 99 10 - 1.5-5.1 HB2 LEU 87 - QG1 VAL 388 far 0 100 0 - 3.4-8.1 HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 3.7-6.3 HB2 LEU 87 - QG1 VAL 77 far 0 100 0 - 7.1-12.1 HB2 LEU 87 - QG1 VAL 377 far 0 100 0 - 8.2-11.8 HG2 GLU 41 - QG1 VAL 377 far 0 93 0 - 8.3-15.8 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 8.6-12.3 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 8.7-12.7 QG GLU 125 - QG1 VAL 88 far 0 68 0 - 9.7-22.6 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 16 assignments used, quality = 0.43: QG ARG 66 + QG2 VAL 388 OK 43 99 45 97 1.4-6.6 2.1/3145=76, ~2426=35, 2.5/3150=35, 4.3/944=34...(10) QG ARG 66 - QG2 VAL 88 poor 19 99 40 48 1.9-6.2 2412/2.1=15, 2.5/3150=15, 2411=14, ~3139=12...(6) QB ALA 43 - QG2 VAL 388 far 0 97 0 - 5.8-12.4 QB ALA 95 - QG2 VAL 388 far 0 95 0 - 6.5-10.8 QG ARG 48 - QG2 VAL 388 far 0 85 0 - 6.9-13.9 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 7.0-13.2 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 7.1-9.8 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 7.7-11.8 QG ARG 74 - QG2 VAL 388 far 0 95 0 - 8.7-14.5 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 8.9-13.6 HG LEU 45 - QG2 VAL 388 far 0 90 0 - 8.9-18.6 HG2 LYS 80 - QG2 VAL 388 far 0 76 0 - 9.0-16.9 HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 9.1-14.5 HG LEU 45 - QG2 VAL 88 far 0 90 0 - 9.5-17.2 Violated in 10 structures by 0.74 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 1 out of 10 assignments used, quality = 0.23: QB ARG 66 + QG2 VAL 388 OK 23 95 25 97 1.9-6.4 2425=57, 2426/2.1=45, 2.1/3144=39, 3.3/944=36...(11) HG3 PRO 112 - QG2 VAL 388 poor 14 68 20 - 1.4-6.3 HG3 PRO 112 - QG2 VAL 88 poor 14 68 20 - 1.7-7.2 QB ARG 66 - QG2 VAL 88 far 7 95 8 - 2.0-6.4 HG2 GLN 91 - QG2 VAL 388 far 2 97 3 - 2.8-10.2 HG LEU 84 - QG2 VAL 388 far 0 60 0 - 3.9-10.4 HG LEU 84 - QG2 VAL 88 far 0 60 0 - 5.4-9.5 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 5.5-8.7 HB2 LYS 80 - QG2 VAL 388 far 0 71 0 - 7.1-15.3 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 7.3-12.6 Violated in 18 structures by 1.48 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 1 out of 20 assignments used, quality = 0.27: HB2 LEU 65 + QG1 VAL 388 OK 27 78 45 76 1.4-6.0 3.1/8282=41, 4.2/945=21, 1.8/2364=16, 6.2/2426=14...(9) HB2 LEU 65 - QG1 VAL 88 poor 16 78 20 - 1.9-5.1 QB GLU 76 - QG1 VAL 77 poor 15 77 20 - 2.9-4.8 QG PRO 75 - QG1 VAL 377 poor 14 86 38 43 1.6-9.6 1731/2.1=21, ~1735=20, 4.8/2770=5, 3.5/2694=3 QB GLU 76 - QG1 VAL 377 far 12 77 15 - 1.7-9.8 QG PRO 75 - QG1 VAL 77 far 0 86 0 - 3.5-5.7 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 4.0-8.6 QB ARG 70 - QG1 VAL 377 far 0 97 0 - 4.0-9.5 HG LEU 93 - QG1 VAL 388 far 0 63 0 - 4.6-11.7 HB3 GLU 81 - QG1 VAL 388 far 0 60 0 - 4.9-13.7 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 5.2-10.7 QB ARG 70 - QG1 VAL 388 far 0 97 0 - 5.7-11.2 HB3 GLU 81 - QG1 VAL 377 far 0 59 0 - 5.8-15.4 QG PRO 75 - QG1 VAL 388 far 0 87 0 - 6.6-14.6 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 6.6-12.2 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 6.7-10.7 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 8.5-14.3 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 8.8-13.2 HB2 PRO 109 - QG1 VAL 388 far 0 78 0 - 9.1-13.8 HB3 GLU 81 - QG1 VAL 77 far 0 59 0 - 9.4-12.4 Violated in 11 structures by 0.75 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 0 out of 14 assignments used, quality = 0.00: QB ARG 66 + QG1 VAL 388 far 12 100 13 - 1.7-6.7 QB ARG 66 + QG1 VAL 88 far 10 100 10 - 2.7-6.1 HG2 GLN 91 + QG1 VAL 388 far 0 87 0 - 3.4-9.1 HG2 GLN 91 + QG1 VAL 88 far 0 87 0 - 4.2-6.8 HB2 LYS 80 + QG1 VAL 377 far 0 88 0 - 4.4-14.4 HB2 LYS 80 + QG1 VAL 77 far 0 88 0 - 6.6-9.9 HG LEU 96 + QG1 VAL 388 far 0 87 0 - 7.6-13.5 HB3 PRO 109 + QG1 VAL 88 far 0 57 0 - 8.0-12.3 QB ARG 66 + QG1 VAL 77 far 0 99 0 - 8.0-12.3 QB ARG 66 + QG1 VAL 377 far 0 99 0 - 8.0-11.8 HB2 LYS 80 + QG1 VAL 388 far 0 89 0 - 8.1-16.6 HB3 PRO 109 + QG1 VAL 388 far 0 57 0 - 8.1-13.0 HG LEU 96 + QG1 VAL 88 far 0 87 0 - 8.9-12.3 HB2 LYS 80 + QG1 VAL 88 far 0 89 0 - 9.2-14.9 Violated in 18 structures by 0.80 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 2 out of 8 assignments used, quality = 0.56: QD2 LEU 62 + QG2 VAL 88 OK 39 100 45 87 3.0-6.3 1124/4.0=30, 8207/2.1=30, ~2270=22, 3141/3.2=18...(13) QD2 LEU 62 + QG2 VAL 388 OK 27 100 30 90 1.9-5.2 ~8300=46, 2262/2.1=44, ~2270=20, 3141/3.2=16...(12) QD1 LEU 73 - QG2 VAL 88 far 0 99 0 - 4.8-8.7 HB3 ARG 44 - QG2 VAL 388 far 0 99 0 - 5.2-15.0 QD1 LEU 73 - QG2 VAL 388 far 0 99 0 - 5.3-9.4 HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 6.0-12.6 Violated in 5 structures by 0.13 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.21: HG2 PRO 112 + QG2 VAL 388 OK 21 100 30 71 2.1-6.5 3789/2.1=28, 1.8/3778=25, 3811/4.3=18, ~3794=15...(6) HG2 PRO 112 - QG2 VAL 88 poor 16 100 23 69 2.4-7.5 1.8/3778=27, 3789/2.1=22, ~3794=18, ~3796=15...(6) Violated in 13 structures by 0.82 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.37: HD2 ARG 66 + QG2 VAL 388 OK 37 96 40 96 1.6-8.4 3.2/3145=71, 2.5/3144=52, ~2426=34, 2441/944=25...(9) HD2 ARG 66 - QG2 VAL 88 poor 16 96 33 50 1.7-7.6 2.5/3144=23, ~2412=15, ~3139=12, ~8198=7...(6) HB2 PHE 92 - QG2 VAL 388 far 10 100 10 - 2.4-7.8 HA CYS 69 - QG2 VAL 388 far 7 92 8 - 2.9-10.8 HB2 PHE 92 - QG2 VAL 88 far 2 100 3 - 3.9-8.8 HA CYS 69 - QG2 VAL 88 far 0 92 0 - 5.1-9.8 HE2 LYS 80 - QG2 VAL 388 far 0 83 0 - 9.4-16.8 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 9.7-14.4 Violated in 12 structures by 1.05 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 0 out of 9 assignments used, quality = 0.00: HA GLU 85 - QG2 VAL 88 lone 3 100 25 11 1.9-5.7 6.6/1107=11 HA GLU 85 - QG2 VAL 388 far 3 100 3 - 3.5-8.0 HA ALA 63 - QG2 VAL 388 far 2 63 3 - 3.7-8.5 HA ALA 63 - QG2 VAL 88 far 0 63 0 - 3.8-8.8 HA LEU 68 - QG2 VAL 388 far 0 99 0 - 6.1-13.0 HA GLU 114 - QG2 VAL 388 far 0 93 0 - 7.9-12.5 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 8.4-11.6 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 8.4-12.0 HA ALA 43 - QG2 VAL 388 far 0 68 0 - 8.7-16.3 Violated in 17 structures by 0.64 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 0 out of 8 assignments used, quality = 0.00: H GLY 128 + HB2 PRO 126 poor 18 89 20 - 2.4-6.9 H ARG 70 + HB VAL 388 far 2 96 3 - 4.5-12.4 H GLY 128 + HB2 PRO 426 far 0 89 0 - 4.6-40.8 H ARG 70 + HB VAL 88 far 0 96 0 - 6.3-12.4 H ALA 115 + HB VAL 88 far 0 100 0 - 6.7-13.1 H GLY 121 + HB2 PRO 126 far 0 80 0 - 7.3-15.8 H ALA 115 + HB VAL 388 far 0 100 0 - 7.9-14.3 H VAL 104 + HB2 PRO 426 far 0 80 0 - 9.3-30.9 Violated in 16 structures by 0.82 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 0 out of 6 assignments used, quality = 0.00: HZ PHE 47 - HA VAL 388 poor 17 96 23 78 2.5-8.0 2.2/3154=67, ~2762=28, 291/3140=7 HZ PHE 47 - HA VAL 88 far 7 96 8 - 3.6-6.9 H LEU 86 - HA VAL 388 far 0 100 0 - 5.9-10.9 HD1 TRP 72 - HA VAL 388 far 0 92 0 - 6.2-13.7 H LEU 86 - HA VAL 88 far 0 100 0 - 6.6-8.1 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 8.4-13.5 Violated in 15 structures by 1.12 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 10 assignments used, quality = 0.35: QE PHE 47 + HA VAL 388 OK 35 100 35 100 2.7-7.3 95=96, 2.2/3153=78, 2762/3.2=55, 2405/3140=10 QE PHE 47 - HA VAL 88 far 5 100 5 - 4.0-6.4 HZ2 TRP 72 - HA VAL 88 far 5 100 5 - 4.1-8.9 H GLU 67 - HA VAL 388 far 4 87 5 - 3.5-10.2 HZ2 TRP 72 - HA VAL 388 far 2 100 3 - 2.7-10.0 H GLU 67 - HA VAL 88 far 0 87 0 - 4.4-10.0 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 4.7-8.9 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 4.8-11.2 H TRP 72 - HA VAL 388 far 0 73 0 - 8.4-14.3 H TRP 72 - HA VAL 88 far 0 73 0 - 8.9-14.0 Violated in 17 structures by 1.83 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 5.50 A increased from 4.86 A): 2 out of 3 assignments used, quality = 0.86: H GLN 91 + HA VAL 88 OK 76 99 83 93 3.2-5.8 4.6/3158=54, 403/6.5=49, 1157/8.0=32, 2312/3141=27...(6) H GLN 91 + HA VAL 388 OK 43 99 45 97 1.0-8.4 1159/3.2=89, 1150/3153=35, 2312/3141=24, 1153/3140=18...(8) H ALA 115 - HA VAL 88 far 0 76 0 - 9.3-13.3 Violated in 1 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 2 out of 5 assignments used, quality = 0.97: H LEU 89 + HA VAL 88 OK 96 96 100 100 2.4-3.6 3.6=100 H LEU 89 + HA VAL 388 OK 37 96 43 91 1.4-6.5 3166/3.2=24, 4.1/635=22, 4.1/676=21, 4.5/356=18...(16) H LEU 68 - HA VAL 388 far 2 99 3 - 4.5-12.6 H LEU 68 - HA VAL 88 far 0 99 0 - 5.6-11.6 H ALA 116 - HA VAL 88 far 0 93 0 - 9.0-13.9 Violated in 0 structures by 0.00 A. Peak 3157 from c13no.peaks (8.98, 3.72, 67.96 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.94: H VAL 88 + HA VAL 88 OK 92 92 100 100 2.6-2.9 3.0=100 H VAL 88 + HA VAL 388 OK 24 92 30 89 1.8-6.0 2768/3.2=20, 3161/3.2=18, 4.0/635=17, 4.0/676=17...(22) Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.50 A increased from 5.04 A): 1 out of 2 assignments used, quality = 0.39: H PHE 92 + HA VAL 88 OK 39 92 45 95 3.8-6.7 425/95=53, 4.6/3155=35, 2769/3.2=34, 2935/5.4=34...(10) H PHE 92 - HA VAL 388 far 11 92 13 - 2.0-7.6 Violated in 7 structures by 0.20 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 2 out of 6 assignments used, quality = 0.77: H LEU 89 + HB VAL 88 OK 70 81 88 99 1.2-4.6 4.5=92, 3166/2.1=56, 4.7/3160=49, 1138/2.1=32...(10) H LEU 89 + HB VAL 388 OK 22 81 35 80 2.5-6.4 3166/2.1=27, 3163/2.1=21, 4.1/3135=19, 3.6/356=18...(11) H LEU 68 - HB VAL 388 far 5 90 5 - 4.2-13.7 H ALA 116 - HB VAL 88 far 0 76 0 - 6.6-13.7 H LEU 68 - HB VAL 88 far 0 90 0 - 6.7-12.5 H ALA 116 - HB VAL 388 far 0 76 0 - 8.8-13.5 Violated in 2 structures by 0.01 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.91: H VAL 88 + HB VAL 88 OK 91 92 100 100 2.3-3.7 3.9=94, 3161/2.1=60, 2768/2.1=45, 401/4.5=33...(11) H VAL 88 - HB VAL 388 poor 18 92 20 - 2.2-7.5 Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 88 92 100 96 1.3-2.4 1121=68, 3160/2.1=52, 2768/2.1=33, 401/4.1=26...(11) H VAL 88 + QG2 VAL 388 OK 32 92 45 76 1.4-6.2 1121=24, 2768/2.1=17, 3.0/676=15, 3157/3.2=8...(16) Violated in 0 structures by 0.00 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.31: H ARG 66 + QG2 VAL 388 OK 31 97 33 100 1.6-7.1 944=97, 3.3/3145=71, 945/2.1=56, ~2430=37...(8) H ARG 66 - QG2 VAL 88 poor 19 97 20 - 2.3-6.5 Violated in 14 structures by 1.01 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 2 out of 5 assignments used, quality = 0.69: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 1.1-4.2 4.1=100 H LEU 89 + QG2 VAL 388 OK 24 60 53 75 1.7-5.7 3166/2.1=25, 3.6/676=20, 3159/2.1=16, 4.7/3161=13...(11) H LEU 68 - QG2 VAL 388 far 2 73 3 - 4.3-11.5 H LEU 68 - QG2 VAL 88 far 0 73 0 - 6.5-10.7 H SER 79 - QG2 VAL 388 far 0 100 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 0 out of 8 assignments used, quality = 0.00: QE PHE 47 + QG2 VAL 388 far 10 98 10 - 3.7-9.0 HZ2 TRP 72 + QG2 VAL 388 far 7 95 8 - 1.6-10.0 HH2 TRP 72 + QG2 VAL 388 far 6 83 8 - 1.9-10.9 QE PHE 47 + QG2 VAL 88 far 5 98 5 - 3.7-7.5 H GLU 67 + QG2 VAL 388 far 2 97 3 - 4.0-9.4 HH2 TRP 72 + QG2 VAL 88 far 2 83 3 - 4.1-8.8 H GLU 67 + QG2 VAL 88 far 0 97 0 - 4.6-8.4 HZ2 TRP 72 + QG2 VAL 88 far 0 95 0 - 4.7-8.9 Violated in 15 structures by 0.58 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QG2 VAL 88 far 0 87 0 - 5.2-9.1 QD PHE 47 + QG2 VAL 388 far 0 87 0 - 5.2-10.4 Violated in 20 structures by 2.57 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 2 out of 8 assignments used, quality = 0.83: H LEU 89 + QG1 VAL 88 OK 74 81 93 99 1.0-3.8 4.1=83, 3159/2.1=44, 1132/8282=39, 365/4.0=35...(15) H LEU 89 + QG1 VAL 388 OK 35 81 53 84 1.9-6.6 3.6/677=17, 3163/2.1=17, 3159/2.1=14, 4.5/3135=14...(17) H SER 79 - QG1 VAL 77 far 5 95 5 - 3.8-6.9 H LEU 68 - QG1 VAL 388 far 0 90 0 - 4.4-10.5 H ALA 116 - QG1 VAL 88 far 0 76 0 - 5.6-10.1 H SER 79 - QG1 VAL 377 far 0 95 0 - 6.2-11.4 H ALA 116 - QG1 VAL 388 far 0 76 0 - 6.2-10.6 H LEU 68 - QG1 VAL 88 far 0 90 0 - 6.4-10.0 Violated in 0 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.95 A increased from 3.71 A): 2 out of 3 assignments used, quality = 0.85: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 2.2-3.9 4.0=98, 3160/2.1=70, 3161/2.1=60, 401/4.1=33...(13) H VAL 88 + QG1 VAL 388 OK 37 76 55 89 2.2-6.9 1122=22, 3161/2.1=22, 3.0/677=21, 1124/2262=16...(19) H VAL 88 - QG1 VAL 77 far 0 75 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.75 A increased from 4.00 A): 2 out of 9 assignments used, quality = 0.82: HB2 PHE 92 + HA LEU 89 OK 71 100 85 83 2.5-6.1 2.4/3192=38, 473/3.0=31, 4.0/2935=24, 3185/3.8=20...(9) HB2 PHE 92 + HA LEU 389 OK 39 100 45 86 1.2-7.3 3185/3.9=42, ~468=40, 2.4/3192=23, 473/2.9=22...(11) HD2 ARG 66 - HA LEU 389 far 0 89 0 - 6.3-13.2 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 6.4-13.5 HD2 ARG 66 - HA GLN 382 far 0 67 0 - 6.8-18.7 HE2 LYS 80 - HA GLN 82 far 0 52 0 - 7.1-8.5 HA CYS 69 - HA LEU 389 far 0 97 0 - 8.2-15.5 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 8.8-17.9 HA CYS 69 - HA LEU 89 far 0 97 0 - 9.0-14.6 Violated in 4 structures by 0.08 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 2 out of 18 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 89 + HB3 LEU 389 OK 37 100 38 99 1.7-5.9 2.1/3170=24, 3184=22, 3182/1.8=22, 2.1/853=19...(37) QD1 LEU 84 -?HB3 LEU 373 poor 10 51 20 - 2.6-6.5 QD1 LEU 84 -?HB3 LEU 73 poor 10 51 60 32 1.6-6.1 3067/1781=25, 3067/1781=7, 2573/2582=3 QD1 LEU 87 -?HB3 LEU 373 far 5 51 10 - 1.8-7.3 QD1 LEU 87 -?HB3 LEU 73 far 4 51 8 - 3.1-6.0 QD1 LEU 87 - HB3 LEU 389 far 2 100 3 - 2.8-9.7 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 4.2-7.5 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 4.3-7.6 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 5.2-7.6 QD1 LEU 84 - HB3 LEU 389 far 0 100 0 - 7.5-12.5 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 7.6-11.9 QD2 LEU 45 - HB3 LEU 389 far 0 96 0 - 8.1-20.2 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 2 out of 24 assignments used, quality = 0.98: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HG LEU 89 + HB3 LEU 389 OK 50 96 53 99 1.1-7.2 1145/4.6=28, 3173=27, 3181/3.1=24, 3176/1.8=24...(38) HB2 LEU 86 - HB3 LEU 89 far 8 81 10 - 2.4-7.7 HG2 ARG 70 -?HB3 LEU 73 far 8 51 15 - 3.1-7.6 HG2 ARG 70 -?HB3 LEU 373 far 5 51 10 - 2.0-7.1 QB LEU 84 -?HB3 LEU 73 far 5 45 10 - 2.9-7.5 HB2 LEU 86 - HB3 LEU 389 far 4 81 5 - 3.0-11.2 QB LEU 84 -?HB3 LEU 373 far 2 45 5 - 3.1-8.2 HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 5.1-12.7 QB LEU 84 - HB3 LEU 389 far 0 96 0 - 5.4-11.6 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 5.4-10.7 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 6.0-13.4 HG3 PRO 109 - HB3 LEU 389 far 0 100 0 - 6.3-14.4 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 7.4-12.1 HG2 ARG 70 - HB3 LEU 389 far 0 100 0 - 8.7-16.2 HG2 ARG 70 - HB3 LEU 89 far 0 100 0 - 9.9-17.8 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 16 assignments used, quality = 1.00: HB2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 + HB3 LEU 389 OK 45 100 45 99 2.4-5.9 3172=31, 3.0/3173=21, 368/3.0=21, 369/3.1=21...(41) HG3 GLU 114 - HB3 LEU 389 far 0 100 0 - 4.9-12.5 HG3 GLU 85 - HB3 LEU 89 far 0 96 0 - 5.2-9.1 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 5.4-12.6 HG3 GLU 85 - HB3 LEU 389 far 0 96 0 - 5.7-11.7 HG2 PRO 40 - HB3 LEU 389 far 0 100 0 - 9.5-23.1 Violated in 0 structures by 0.00 A. Peak 3172 from c13no.peaks (1.34, 2.27, 42.58 ppm; 3.89 A): 2 out of 9 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 89 + HB2 LEU 389 OK 45 100 45 99 2.4-5.9 3171=31, 3173/3.0=21, 3.0/368=21, 3.1/369=21...(41) HB3 LEU 86 - HB2 LEU 389 far 7 100 8 - 3.9-10.7 HB3 LEU 86 - HB2 LEU 89 far 2 100 3 - 3.8-8.3 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 5.4-12.7 HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 5.6-10.1 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 5.7-12.0 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 5.8-12.9 Violated in 0 structures by 0.00 A. Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A): 2 out of 9 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 + HG LEU 389 OK 70 100 70 100 1.1-7.2 4.6/1145=45, 3170=33, 1.8/3176=32, 3.1/3181=31...(38) HB3 LEU 86 - HG LEU 89 far 2 100 3 - 3.5-9.8 HB3 LEU 86 - HG LEU 389 far 2 100 3 - 4.0-11.6 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 5.6-11.8 HB3 LEU 65 - HG LEU 389 far 0 96 0 - 5.9-12.1 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 6.4-12.4 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 6.8-10.7 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 2 out of 10 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 89 + HG LEU 389 OK 40 100 43 94 1.6-4.8 2.1/3181=26, 4.8/1145=25, 3.1/368=15, 3.1/3173=15...(27) QD1 LEU 65 - HG LEU 89 far 0 96 0 - 4.1-7.5 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 4.4-9.2 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 4.7-8.6 QD1 LEU 87 - HG LEU 389 far 0 100 0 - 5.0-11.2 QD1 LEU 84 - HG LEU 389 far 0 100 0 - 8.2-14.1 QD2 LEU 45 - HG LEU 389 far 0 96 0 - 9.2-20.7 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 2 out of 7 assignments used, quality = 0.99: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 LEU 89 + HG LEU 389 OK 72 96 75 100 1.1-6.1 4.6/1145=47, 368=36, 1.8/3173=33, 3.1/3181=32...(38) HG3 GLU 114 - HG LEU 89 far 0 99 0 - 4.5-11.5 HG3 GLU 114 - HG LEU 389 far 0 99 0 - 4.7-11.3 HG3 GLU 85 - HG LEU 389 far 0 85 0 - 6.8-13.8 HG3 GLU 85 - HG LEU 89 far 0 85 0 - 7.1-11.6 HG2 PRO 58 - HG LEU 89 far 0 89 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 2 out of 11 assignments used, quality = 0.62: QD2 LEU 62 + HA LEU 89 OK 44 100 48 93 1.3-8.2 2314/3.0=31, 1124/6.5=27, 2312/6.9=25, 3148/5.8=24...(17) QD2 LEU 62 + HA LEU 389 OK 33 100 45 74 2.9-6.2 2262/5.5=27, 1133/2.9=25, 3148/5.5=18, 3141/5.3=17...(11) QD1 LEU 73 - HA GLN 382 far 0 77 0 - 6.1-12.1 HB3 ARG 44 - HA LEU 389 far 0 100 0 - 7.4-18.4 QD1 LEU 73 - HA GLN 82 far 0 77 0 - 7.4-10.0 QD1 LEU 73 - HA LEU 389 far 0 97 0 - 9.0-13.6 HB3 ARG 44 - HA LEU 89 far 0 100 0 - 9.6-17.0 QD2 LEU 62 - HA GLN 382 far 0 81 0 - 9.8-14.6 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 10.0-12.9 Violated in 7 structures by 0.16 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 2 out of 14 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.9-3.1 3.1=100 HB3 LEU 89 + QD1 LEU 389 OK 29 100 30 96 1.8-5.3 3.0/3181=20, 1.8/369=20, 853=19, 3170/2.1=18...(33) HB3 LEU 86 - QD1 LEU 389 far 10 100 10 - 2.5-8.5 HB3 LEU 86 - QD1 LEU 89 far 5 100 5 - 2.6-7.7 HB3 LEU 86 - QD1 LEU 345 far 0 61 0 - 4.5-22.2 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 6.0-10.9 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 6.3-10.7 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 6.6-11.0 HB3 LEU 89 - QD1 LEU 345 far 0 60 0 - 7.0-21.0 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 7.1-10.7 HB3 LEU 65 - QD1 LEU 45 far 0 54 0 - 8.3-14.7 HB3 LEU 86 - QD1 LEU 45 far 0 61 0 - 8.6-20.2 Violated in 0 structures by 0.00 A. Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 3 out of 24 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 89 + QD1 LEU 389 OK 52 100 58 90 1.4-5.5 3181=29, 3174/2.1=16, 3.0/369=13, 368/3.1=12...(26) HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 99 2.0-2.4 3.1=96, ~1942=39, ~764=22, 4.0/688=22...(10) HB2 LEU 86 - QD1 LEU 389 far 8 63 13 - 2.0-8.6 HB2 LEU 86 - QD1 LEU 89 far 3 63 5 - 2.5-7.6 HG3 PRO 109 - QD1 LEU 389 far 2 96 3 - 2.5-10.8 QB LEU 84 - QD1 LEU 389 far 0 85 0 - 5.3-11.5 HB2 LEU 86 - QD1 LEU 345 far 0 31 0 - 5.4-22.5 HG3 PRO 109 - QD1 LEU 89 far 0 96 0 - 5.4-8.9 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 5.6-9.9 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 6.5-11.4 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.6-13.0 HB2 ARG 108 - QD1 LEU 389 far 0 65 0 - 6.6-15.1 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 7.0-11.7 HB3 ARG 108 - QD1 LEU 389 far 0 65 0 - 7.0-14.2 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.9-12.7 HB2 LEU 45 - QD1 LEU 345 far 0 45 0 - 8.0-15.9 HG2 ARG 70 - QD1 LEU 345 far 0 58 0 - 8.1-18.2 HG LEU 89 - QD1 LEU 345 far 0 60 0 - 8.6-21.5 HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 8.9-19.2 QB LEU 84 - QD1 LEU 345 far 0 45 0 - 9.2-17.0 HG2 ARG 70 - QD1 LEU 389 far 0 99 0 - 9.4-16.3 HG LEU 89 - QD1 LEU 45 far 0 60 0 - 9.9-21.5 Violated in 0 structures by 0.00 A. Peak 3180 from c13no.peaks (2.28, 0.81, 26.01 ppm; 3.43 A): 2 out of 20 assignments used, quality = 0.97: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 1.9-2.7 3.1=100 HB2 LEU 89 + QD1 LEU 389 OK 42 96 45 97 1.9-5.0 369=26, 3.0/3181=22, 3176/2.1=19, 1.8/853=17...(35) HG3 GLU 114 - QD1 LEU 389 far 5 99 5 - 3.3-9.9 HG3 GLU 114 - QD1 LEU 89 far 2 99 3 - 2.5-9.2 HG3 GLU 85 - QD1 LEU 89 far 0 85 0 - 3.9-8.9 HG3 GLU 85 - QD1 LEU 389 far 0 85 0 - 4.1-10.7 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 4.7-7.0 HG3 GLU 67 - QD1 LEU 345 far 0 38 0 - 5.9-16.6 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 6.4-9.4 HB2 LEU 89 - QD1 LEU 345 far 0 54 0 - 6.7-20.6 QB GLN 107 - QD1 LEU 389 far 0 81 0 - 7.4-13.1 HG3 GLU 85 - QD1 LEU 345 far 0 45 0 - 8.0-22.7 HG2 PRO 40 - QD1 LEU 389 far 0 97 0 - 8.7-21.5 HB VAL 119 - QD1 LEU 389 far 0 99 0 - 8.8-16.6 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 8.9-11.8 HG3 GLU 67 - QD1 LEU 45 far 0 38 0 - 9.1-11.7 HG2 PRO 58 - QD1 LEU 89 far 0 89 0 - 9.2-15.4 HB2 LEU 89 - QD1 LEU 45 far 0 54 0 - 9.4-21.4 HB2 GLN 64 - QD1 LEU 345 far 0 60 0 - 9.7-19.5 HG2 PRO 40 - QD1 LEU 345 far 0 56 0 - 10.0-19.5 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 89 + HG LEU 389 OK 75 100 78 97 1.4-5.5 4.8/1145=28, 3179=26, 2.1/3174=20, 369/3.0=17...(28) QD2 LEU 93 - HG LEU 389 far 8 81 10 - 2.2-10.1 QD2 LEU 93 - HG LEU 89 far 0 81 0 - 4.0-9.3 QD1 LEU 45 - HG LEU 389 far 0 100 0 - 8.6-21.5 HG LEU 73 - HG LEU 389 far 0 65 0 - 9.5-18.7 HG LEU 73 - HG LEU 89 far 0 65 0 - 9.5-16.6 QD1 LEU 45 - HG LEU 89 far 0 100 0 - 9.9-21.5 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 2 out of 24 assignments used, quality = 0.97: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.0-3.2 3.1=100 HB2 LEU 89 + QD2 LEU 389 OK 38 96 40 98 1.3-5.9 370=24, 3180/2.1=22, 3176/2.1=22, 1.8/3184=19...(36) HG3 GLU 114 - QD2 LEU 389 far 5 99 5 - 2.6-9.8 HG3 GLU 114 - QD2 LEU 89 far 2 99 3 - 3.4-8.9 HG3 GLU 85 - QD2 LEU 389 far 0 85 0 - 4.6-11.5 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 4.7-10.2 HG3 GLU 67 - QD2 LEU 345 far 0 70 0 - 5.5-15.8 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 6.2-9.3 HB VAL 119 - QD2 LEU 389 far 0 99 0 - 7.3-15.4 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 7.4-14.6 HB2 LEU 89 - QD2 LEU 345 far 0 92 0 - 7.5-19.7 QB GLN 107 - QD2 LEU 389 far 0 81 0 - 7.8-13.7 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 8.0-11.4 HG3 GLU 67 - QD2 LEU 45 far 0 70 0 - 8.6-12.1 HB2 GLN 64 - QD2 LEU 345 far 0 98 0 - 8.7-18.1 HB2 GLN 64 - QD2 LEU 389 far 0 100 0 - 8.9-14.0 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 9.0-13.0 HB2 GLN 64 - QD2 LEU 45 far 0 98 0 - 9.0-14.8 HG2 PRO 40 - QD2 LEU 389 far 0 97 0 - 9.2-22.0 HG3 GLU 67 - QD2 LEU 389 far 0 73 0 - 9.4-14.9 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 9.7-13.2 HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 9.9-13.4 HB2 LEU 89 - QD2 LEU 45 far 0 92 0 - 9.9-20.4 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 1 out of 24 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 89 - QD2 LEU 389 far 15 100 15 - 1.6-4.8 HB2 LEU 86 - QD2 LEU 389 far 6 63 10 - 1.6-9.2 HB2 LEU 86 - QD2 LEU 89 far 3 63 5 - 2.3-8.9 HB2 LEU 45 - QD2 LEU 45 far 0 81 0 - 3.1-3.2 HG3 PRO 109 - QD2 LEU 389 far 0 96 0 - 3.1-10.9 HG3 PRO 109 - QD2 LEU 89 far 0 96 0 - 4.5-9.8 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 4.7-10.4 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 4.8-9.9 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 5.1-10.4 QB LEU 84 - QD2 LEU 389 far 0 85 0 - 5.5-11.5 HB2 LEU 86 - QD2 LEU 345 far 0 59 0 - 6.7-21.9 HB3 ARG 108 - QD2 LEU 389 far 0 65 0 - 7.4-15.2 HG2 ARG 70 - QD2 LEU 389 far 0 99 0 - 7.8-15.7 HB2 ARG 108 - QD2 LEU 389 far 0 65 0 - 7.9-15.4 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 8.0-14.1 HB2 LEU 45 - QD2 LEU 345 far 0 81 0 - 8.4-15.9 HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 9.1-18.8 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 9.2-13.4 HG LEU 89 - QD2 LEU 345 far 0 98 0 - 9.2-20.7 HG2 ARG 70 - QD2 LEU 89 far 0 99 0 - 9.3-16.6 HG2 ARG 70 - QD2 LEU 345 far 0 96 0 - 9.4-18.3 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 3.18 A increased from 2.99 A): 2 out of 14 assignments used, quality = 1.00: HB3 LEU 89 + QD2 LEU 89 OK 100 100 100 100 1.9-3.2 3.1=100 HB3 LEU 89 + QD2 LEU 389 OK 28 100 30 94 1.7-5.9 3170/2.1=17, 1.8/3182=16, 3169=15, 853/2.1=14...(31) HB3 LEU 86 - QD2 LEU 389 far 12 100 13 - 2.6-9.9 HB3 LEU 86 - QD2 LEU 89 far 7 100 8 - 2.5-8.9 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 4.3-9.7 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 4.9-10.0 HB3 LEU 62 - QD2 LEU 89 far 0 76 0 - 4.9-9.1 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 5.6-9.3 HB3 LEU 86 - QD2 LEU 345 far 0 98 0 - 6.8-22.3 HB3 LEU 65 - QD2 LEU 45 far 0 92 0 - 7.7-13.8 HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 7.8-20.1 HB3 LEU 89 - QD2 LEU 345 far 0 98 0 - 8.1-20.2 Violated in 0 structures by 0.00 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 12 assignments used, quality = 0.35: HB2 PHE 92 + QD2 LEU 389 OK 35 100 40 88 1.4-7.9 2.4/3200=70, 3168/3.9=15, 473/4.8=12, 444/3197=10...(11) HB2 PHE 92 - QD2 LEU 89 poor 16 100 30 54 3.1-7.0 3168/3.8=28, 473/4.7=18, 1158/7.8=9, 3234=7...(6) HB2 CYS 49 - QD2 LEU 45 far 6 83 8 - 3.9-8.7 HD2 ARG 66 - QD2 LEU 389 far 0 97 0 - 4.9-12.9 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 5.7-10.8 HB2 CYS 49 - QD2 LEU 345 far 0 83 0 - 6.1-16.3 HA CYS 69 - QD2 LEU 89 far 0 89 0 - 7.2-13.3 HB2 PHE 92 - QD2 LEU 345 far 0 98 0 - 7.8-17.7 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 8.1-12.1 HA CYS 69 - QD2 LEU 389 far 0 89 0 - 8.1-14.9 HD2 ARG 66 - QD2 LEU 345 far 0 94 0 - 9.3-19.5 HA CYS 69 - QD2 LEU 345 far 0 85 0 - 9.6-14.2 Violated in 9 structures by 1.42 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 2 out of 7 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 77 85 93 98 3.8-5.1 5.4=82, 412/5.2=57, 3.6/363=51, 1143/7.3=28...(9) H GLU 90 + HG LEU 389 OK 33 85 40 98 2.4-6.8 1145=83, 3.6/865=30, 4.8/3181=28, 4.6/3176=25...(13) H GLY 94 - HG LEU 389 far 0 98 0 - 5.3-12.6 H ALA 117 - HG LEU 89 far 0 99 0 - 7.0-14.1 H GLY 94 - HG LEU 89 far 0 98 0 - 7.4-11.2 H ALA 61 - HG LEU 89 far 0 76 0 - 8.6-15.2 H ALA 117 - HG LEU 389 far 0 99 0 - 8.9-12.7 Violated in 3 structures by 0.02 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 2 out of 6 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-5.0 5.2=94, 1131/3.0=92, 3198/2.1=63, 3196/2.1=63...(16) H LEU 89 + HG LEU 389 OK 70 100 70 100 1.9-6.7 404/1145=77, 3.0/865=34, 1131/3173=31, 3.9/3176=30...(24) H ALA 116 - HG LEU 89 far 2 100 3 - 5.2-11.9 H ALA 116 - HG LEU 389 far 0 100 0 - 6.6-11.3 H GLN 59 - HG LEU 89 far 0 85 0 - 8.4-14.9 H GLN 59 - HG LEU 389 far 0 85 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A): 2 out of 11 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.0-3.2 3.9=100 H LEU 89 + HB3 LEU 389 OK 35 99 38 94 1.5-7.5 3.0/852=19, 3187/3.0=18, 3.9/3171=17, 3191/3.0=16...(25) H ALA 116 - HB3 LEU 89 far 0 99 0 - 6.9-12.6 H ALA 116 - HB3 LEU 389 far 0 99 0 - 7.8-13.2 H LEU 68 - HB3 LEU 389 far 0 95 0 - 9.6-17.2 H GLN 59 - HB3 LEU 89 far 0 97 0 - 9.9-17.0 H GLN 59 - HB3 LEU 389 far 0 97 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 2 out of 6 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.9 3.9=100 H LEU 89 + HB2 LEU 389 OK 26 100 28 95 1.8-7.1 3188/1.8=19, 3187/3.0=19, 3.0/362=18, 1131/3172=18...(24) H ALA 116 - HB2 LEU 389 far 0 100 0 - 7.0-13.3 H ALA 116 - HB2 LEU 89 far 0 100 0 - 7.3-12.7 H GLN 59 - HB2 LEU 89 far 0 85 0 - 9.7-17.2 H LEU 68 - HB2 LEU 89 far 0 100 0 - 9.9-17.1 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 = 0.81: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.7-2.9 3.0=100 H GLU 85 + HA GLN 82 OK 22 75 30 98 3.4-5.8 385=95, 356/3.6=35, 355/6.7=17, 2982/6.8=10...(8) H GLU 85 - HA LEU 389 far 0 96 0 - 7.3-13.2 H GLU 85 - HA LEU 89 far 0 96 0 - 8.0-11.8 H LEU 118 - HA LEU 389 far 0 65 0 - 9.3-15.1 H GLU 85 - HA GLN 382 far 0 75 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 3191 from c13no.peaks (8.51, 3.94, 59.00 ppm; 3.91 A): 2 out of 10 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-2.9 3.0=100 H LEU 89 + HA LEU 389 OK 33 100 38 89 2.0-7.1 451=16, 1131/852=15, 3188/3.0=13, 3.9/362=13...(23) H ALA 116 - HA LEU 389 far 0 100 0 - 6.1-11.1 H ALA 116 - HA LEU 89 far 0 100 0 - 6.6-10.6 H GLN 59 - HA LEU 89 far 0 85 0 - 8.1-14.9 H GLN 59 - HA LEU 389 far 0 85 0 - 8.7-12.4 H LEU 68 - HA LEU 389 far 0 100 0 - 9.1-16.6 H LEU 89 - HA GLN 82 far 0 83 0 - 9.1-14.4 H LEU 89 - HA GLN 382 far 0 83 0 - 9.2-15.5 H LEU 68 - HA LEU 89 far 0 100 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 5.31 A increased from 4.99 A): 2 out of 8 assignments used, quality = 0.85: QD PHE 92 + HA LEU 89 OK 74 98 85 88 3.5-6.6 2.4/3168=54, 4.5/2935=27, ~473=26, 2760/5.8=25...(8) QD PHE 92 + HA LEU 389 OK 45 98 48 96 0.9-8.0 468/2.9=58, 3200/3.9=53, 1149/6.9=36, 2.4/3168=30...(10) HZ PHE 92 - HA LEU 389 poor 18 89 20 - 4.7-12.1 HZ PHE 92 - HA LEU 89 far 0 89 0 - 7.0-10.1 H LEU 96 - HA LEU 389 far 0 68 0 - 7.1-16.5 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 7.9-15.3 H LEU 96 - HA LEU 89 far 0 68 0 - 9.3-13.6 HE22 GLN 59 - HA LEU 389 far 0 100 0 - 9.5-12.7 Violated in 3 structures by 0.13 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.77 A increased from 4.02 A): 2 out of 2 assignments used, quality = 0.84: HA SER 111 + QD1 LEU 389 OK 68 96 75 95 1.8-6.1 3.0/3194=59, ~3199=46, 5.0/3715=41, 3737=41...(8) HA SER 111 + QD1 LEU 89 OK 48 96 85 59 1.8-5.1 3737=32, 3.0/3194=15, 3.8/3753=14, 3.8/3775=13 Violated in 0 structures by 0.00 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.36: H SER 111 + QD1 LEU 389 OK 36 100 38 95 1.8-7.9 3199/2.1=66, 3.5/3715=45, 1264=42, 3.0/3193=32...(7) H SER 111 - QD1 LEU 89 poor 9 100 25 36 3.2-6.2 3.0/3193=22, 4.8/3753=10, 4.8/3775=9 H GLN 107 - QD1 LEU 389 far 0 99 0 - 7.9-15.8 H GLN 107 - QD1 LEU 89 far 0 99 0 - 9.9-13.7 Violated in 12 structures by 1.14 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 9 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 2.4-4.2 4.4=100 H LEU 93 - QD1 LEU 389 poor 17 60 28 - 3.4-9.3 H LEU 93 - QD1 LEU 89 far 2 60 3 - 4.6-8.5 H LEU 45 - QD1 LEU 345 far 0 59 0 - 7.4-15.4 H LEU 62 - QD1 LEU 89 far 0 92 0 - 7.7-12.4 H LEU 62 - QD1 LEU 389 far 0 92 0 - 8.4-11.6 H LEU 93 - QD1 LEU 345 far 0 30 0 - 8.9-19.9 H GLN 64 - QD1 LEU 389 far 0 73 0 - 8.9-13.4 H LEU 45 - QD1 LEU 389 far 0 99 0 - 9.7-19.0 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.70 A increased from 4.17 A): 2 out of 9 assignments used, quality = 0.96: H LEU 89 + QD1 LEU 89 OK 94 100 95 99 3.5-4.8 4.7=99 H LEU 89 + QD1 LEU 389 OK 34 100 35 97 1.9-6.4 3187/2.1=27, 3.0/859=24, 3198/2.1=24, 3.9/369=24...(22) H ALA 116 - QD1 LEU 89 far 0 100 0 - 5.1-10.1 H ALA 116 - QD1 LEU 389 far 0 100 0 - 5.3-11.0 H LEU 68 - QD1 LEU 345 far 0 60 0 - 7.6-16.9 H LEU 89 - QD1 LEU 345 far 0 61 0 - 7.7-19.7 H LEU 68 - QD1 LEU 45 far 0 60 0 - 8.4-11.4 H GLN 59 - QD1 LEU 89 far 0 85 0 - 8.5-14.3 H GLN 59 - QD1 LEU 389 far 0 85 0 - 9.9-12.8 Violated in 1 structures by 0.00 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 4.56 A increased from 3.84 A): 2 out of 12 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 3.0-4.4 4.4=100 H LEU 93 + QD2 LEU 389 OK 32 83 45 86 1.3-8.9 4.6/3200=51, 1175/3.1=48, 444/3185=35, 442/3744=7...(6) H LEU 93 - QD2 LEU 89 poor 7 83 25 34 3.2-7.6 444/3185=16, 1175/370=12, 1863/8.6=10 H LEU 62 - QD2 LEU 89 far 0 99 0 - 5.8-10.8 H LEU 62 - QD2 LEU 389 far 0 99 0 - 6.4-10.5 H GLN 64 - QD2 LEU 389 far 0 92 0 - 7.7-12.6 H LEU 93 - QD2 LEU 345 far 0 79 0 - 8.3-18.2 H LEU 45 - QD2 LEU 345 far 0 98 0 - 8.3-14.5 H GLN 64 - QD2 LEU 89 far 0 92 0 - 8.9-11.8 H GLN 64 - QD2 LEU 345 far 0 88 0 - 9.8-18.7 H LEU 45 - QD2 LEU 89 far 0 100 0 - 9.9-18.9 H LEU 45 - QD2 LEU 389 far 0 100 0 - 9.9-18.6 Violated in 0 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 4.44 A increased from 3.95 A): 2 out of 12 assignments used, quality = 0.98: H LEU 89 + QD2 LEU 89 OK 97 100 98 100 1.2-4.4 4.7=84, 1131/3.1=76, 3.0/365=59, 404/4.8=50...(16) H LEU 89 + QD2 LEU 389 OK 41 100 43 97 1.7-6.4 3187/2.1=24, 3.0/856=21, 3196/2.1=18, 3.9/370=18...(25) H ALA 116 - QD2 LEU 389 far 2 100 3 - 4.1-9.9 H ALA 116 - QD2 LEU 89 far 0 100 0 - 4.8-9.6 H GLN 59 - QD2 LEU 89 far 0 85 0 - 7.1-13.5 H LEU 68 - QD2 LEU 345 far 0 98 0 - 7.2-16.2 H LEU 68 - QD2 LEU 45 far 0 98 0 - 7.9-11.0 H LEU 89 - QD2 LEU 345 far 0 98 0 - 8.0-18.9 H GLN 101 - QD2 LEU 389 far 0 96 0 - 8.9-17.4 H GLN 59 - QD2 LEU 389 far 0 85 0 - 8.9-12.1 H LEU 68 - QD2 LEU 389 far 0 100 0 - 9.0-16.0 H LEU 68 - QD2 LEU 89 far 0 100 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.23: H SER 111 + QD2 LEU 389 OK 23 100 25 90 2.9-8.1 3194/2.1=65, 5.9/3744=37, ~3193=24, ~3737=19...(7) H SER 111 - QD2 LEU 89 poor 20 100 20 - 2.7-7.3 H GLN 107 - QD2 LEU 389 far 0 99 0 - 8.2-15.6 Violated in 15 structures by 0.99 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.40: QD PHE 92 + QD2 LEU 389 OK 40 97 48 87 1.4-7.9 2.4/3185=45, 468/4.8=34, 1687/1680=17, 1149/7.6=15...(16) QD PHE 92 - QD2 LEU 89 poor 19 97 20 - 3.6-6.6 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 6.1-13.6 H LEU 96 - QD2 LEU 389 far 0 99 0 - 6.4-15.7 QD PHE 92 - QD2 LEU 345 far 0 94 0 - 8.3-15.7 HE22 GLN 107 - QD2 LEU 389 far 0 63 0 - 8.8-16.5 H LEU 96 - QD2 LEU 89 far 0 99 0 - 8.8-12.8 HE22 GLN 59 - QD2 LEU 389 far 0 93 0 - 8.8-11.7 Violated in 9 structures by 1.33 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 10 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 poor 16 100 30 54 1.6-6.6 376=15, 374/3.4=11, 3207/4.4=10, ~374=8...(11) HG3 GLN 64 - QG GLU 90 far 0 97 0 - 6.2-18.5 HG3 GLN 64 - QG GLU 390 far 0 97 0 - 7.0-16.6 HG2 GLU 113 - QG GLU 390 far 0 99 0 - 7.6-16.4 QG GLN 82 - QG GLU 90 far 0 68 0 - 7.7-15.4 QG GLN 82 - QG GLU 390 far 0 68 0 - 7.8-16.7 HG3 GLN 71 - QG GLU 390 far 0 78 0 - 7.9-18.4 HG3 GLN 71 - QG GLU 90 far 0 78 0 - 8.0-18.1 HG3 GLN 59 - QG GLU 90 far 0 78 0 - 9.6-19.0 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 10 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.1-3.3 3.4=100 HA GLU 90 - QG GLU 390 far 15 99 15 - 3.3-6.9 HA LEU 68 - QG GLU 90 far 0 73 0 - 4.8-18.1 HA LEU 68 - QG GLU 390 far 0 73 0 - 5.5-17.5 HA ALA 42 - QG GLU 390 far 0 90 0 - 5.6-19.5 HA ALA 43 - QG GLU 390 far 0 100 0 - 6.6-19.3 HA ALA 42 - QG GLU 90 far 0 90 0 - 7.4-20.3 HA LEU 96 - QG GLU 390 far 0 76 0 - 8.0-18.2 HA ALA 43 - QG GLU 90 far 0 100 0 - 8.2-19.0 HA2 GLY 39 - QG GLU 390 far 0 85 0 - 8.2-22.3 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.50 A increased from 5.15 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 41 - QB GLU 390 far 5 68 8 - 4.5-16.1 HA ALA 95 - QB GLU 390 far 2 100 3 - 5.2-14.9 HA LEU 87 - QB GLU 390 lone 2 100 23 10 1.3-7.2 371/8.0=9 HA LEU 87 - QB GLU 90 lone 1 100 60 1 4.2-6.7 HA GLU 41 - QB GLU 90 far 0 68 0 - 6.4-15.6 HA ALA 95 - QB GLU 90 far 0 100 0 - 7.4-11.1 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 5.50 A increased from 4.97 A): 2 out of 8 assignments used, quality = 0.66: QE PHE 47 + QB GLU 390 OK 49 81 75 82 1.3-7.8 314/5.0=36, 3154/7.0=35, 2762/7.0=31, 425/6.6=29 QE PHE 47 + QB GLU 90 OK 32 81 55 72 1.8-8.4 98/4.0=58, 314/5.2=19, 425/1164=12, 93/5.4=7 HZ2 TRP 72 - QB GLU 390 poor 18 71 25 - 2.8-10.7 HH2 TRP 72 - QB GLU 390 far 17 99 18 - 3.1-10.8 H GLU 67 - QB GLU 390 far 7 100 8 - 4.8-12.5 HZ2 TRP 72 - QB GLU 90 far 7 71 10 - 3.3-9.9 HH2 TRP 72 - QB GLU 90 far 2 99 3 - 5.2-10.0 H GLU 67 - QB GLU 90 lone 0 100 25 1 4.0-13.0 Violated in 1 structures by 0.09 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.0-2.8 3.3=100 H GLU 90 - QB GLU 390 poor 15 96 23 69 2.4-6.5 1145/6.6=22, 2.9/374=13, 403/3207=12, 3208/2.5=10...(15) H GLY 94 - QB GLU 390 far 5 90 5 - 3.9-11.5 H GLY 94 - QB GLU 90 far 0 90 0 - 5.9-8.7 H ALA 61 - QB GLU 90 far 0 57 0 - 7.0-15.7 H ALA 61 - QB GLU 390 far 0 57 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 1.6-3.3 4.0=100 H GLN 91 + QB GLU 390 OK 42 100 53 80 2.4-7.0 1159/7.0=30, 1149/8.2=19, 3.6/374=15, 4.6/1164=14...(12) Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.87: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.9 2.9=100 H GLU 90 - HA GLU 390 poor 14 87 38 44 1.4-7.8 3.3/374=10, 409=8, 3206/2.5=8, ~374=6...(11) H GLY 94 - HA GLU 390 far 12 97 13 - 2.6-12.2 H GLY 94 - HA GLU 90 far 0 97 0 - 4.8-10.4 H ALA 61 - HA GLU 90 far 0 73 0 - 8.6-17.5 Violated in 0 structures by 0.00 A. Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 91 + HG2 GLN 391 OK 59 100 60 98 1.9-6.0 3210=34, 3211/2.5=27, 2.5/382=25, ~3210=19...(27) QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 6.0-15.4 QG2 THR 56 - HG2 GLN 391 far 0 100 0 - 8.7-12.2 HB2 LEU 73 - HG2 GLN 391 far 0 76 0 - 9.4-18.1 Violated in 0 structures by 0.00 A. Peak 3210 from c13no.peaks (1.84, 1.28, 34.10 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 GLN 91 + HG3 GLN 391 OK 51 99 53 98 1.9-6.0 3209=33, 2.5/3211=25, 8296/8294=24, 382/2.5=23...(25) QB ARG 66 - HG3 GLN 391 far 0 89 0 - 5.8-12.0 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 5.9-13.4 HG3 PRO 112 - HG3 GLN 391 far 0 78 0 - 7.5-15.6 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 8.3-15.2 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 2 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 QB GLN 91 + HG3 GLN 391 OK 73 100 75 98 1.5-5.3 382/1.8=30, 2.5/3209=25, ~3209=17, ~3210=16...(30) HB3 LEU 87 - HG3 GLN 391 far 0 100 0 - 5.5-12.1 HB3 LEU 87 - HG3 GLN 91 far 0 100 0 - 6.2-10.7 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 91 + HG2 GLN 391 OK 54 100 55 97 1.0-6.4 382=35, 3211/1.8=27, 2.5/3209=22, 2.5/379=16...(31) HB3 LEU 87 - HG2 GLN 391 far 0 99 0 - 5.3-12.0 HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 7.0-11.3 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 5.17 A increased from 4.87 A): 2 out of 9 assignments used, quality = 0.98: QD1 LEU 65 + HG2 GLN 391 OK 95 100 95 100 2.2-5.4 8284=98, ~8294=78, 2.1/3214=53, 3215/1.8=42...(20) QD1 LEU 65 + HG2 GLN 91 OK 60 100 60 100 1.9-6.9 3219/3.9=67, 2.1/8296=64, ~3216=41, 3218/2.5=31...(17) QD2 LEU 89 - HG2 GLN 391 far 12 81 15 - 4.1-11.0 QD2 LEU 45 - HG2 GLN 391 far 0 60 0 - 5.8-13.2 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 6.3-9.6 QD1 LEU 87 - HG2 GLN 91 far 0 85 0 - 6.6-11.5 QD1 LEU 87 - HG2 GLN 391 far 0 85 0 - 6.8-12.9 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 8.3-15.0 QD1 LEU 84 - HG2 GLN 391 far 0 85 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.86 A increased from 4.32 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 65 + HG2 GLN 391 OK 92 100 93 100 2.2-5.1 8294/1.8=97, 2.1/8284=88, 3217/2.5=33, ~3215=28...(13) QD2 LEU 65 + HG2 GLN 91 OK 54 100 55 99 1.2-7.6 8296=64, 3216/1.8=51, 2.1/3213=27, 1153/5.2=26...(17) HG2 ARG 44 - HG2 GLN 391 far 5 99 5 - 4.4-13.6 HG2 ARG 44 - HG2 GLN 91 far 2 99 3 - 4.6-15.0 Violated in 1 structures by 0.01 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 5.50 A increased from 4.75 A): 2 out of 9 assignments used, quality = 0.94: QD1 LEU 65 + HG3 GLN 391 OK 85 100 85 100 3.5-6.0 8284/1.8=100, 2.1/8294=73, ~3214=44, 2401/4.9=40...(19) QD1 LEU 65 + HG3 GLN 91 OK 62 100 63 100 2.3-7.5 3219/3.9=73, ~8296=57, 2.1/3216=55, 3218/2.5=35...(18) QD2 LEU 89 - HG3 GLN 391 far 7 92 8 - 4.4-11.3 QD1 LEU 87 - HG3 GLN 91 far 2 95 3 - 5.3-11.1 QD2 LEU 45 - HG3 GLN 391 far 2 76 3 - 5.0-12.9 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 6.3-10.2 QD1 LEU 87 - HG3 GLN 391 far 0 95 0 - 6.5-12.6 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 6.8-13.9 QD1 LEU 84 - HG3 GLN 391 far 0 95 0 - 8.9-14.9 Violated in 1 structures by 0.00 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 2 out of 4 assignments used, quality = 0.66: QD2 LEU 65 + HG3 GLN 91 OK 47 100 53 89 1.3-8.3 8296/1.8=57, 1153/5.2=19, 2.1/3215=18, 3217/2.5=16...(13) QD2 LEU 65 + HG3 GLN 391 OK 37 100 38 99 2.5-5.6 8294=72, ~8284=51, 3214/1.8=37, 2.1/3215=25...(15) HG2 ARG 44 - HG3 GLN 391 far 5 100 5 - 3.7-12.3 HG2 ARG 44 - HG3 GLN 91 far 2 100 3 - 3.3-13.4 Violated in 9 structures by 0.34 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.50 A increased from 5.00 A): 2 out of 5 assignments used, quality = 0.93: QD2 LEU 65 + QB GLN 391 OK 82 100 83 100 3.1-5.8 8294/2.5=97, ~8284=70, 3214/2.5=54, 2.1/3218=42...(18) QD2 LEU 65 + QB GLN 91 OK 57 100 58 100 1.3-8.2 ~3219=65, 8296/2.5=64, 3216/2.5=52, 2402/6.2=50...(19) HG2 ARG 44 - QB GLN 391 poor 6 99 28 21 2.9-12.3 291/288=13, 319/314=9 HG2 ARG 44 - QB GLN 91 far 5 99 5 - 4.0-13.3 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 5.50 A increased from 4.84 A): 2 out of 11 assignments used, quality = 0.89: QD1 LEU 65 + QB GLN 391 OK 70 100 70 100 1.7-6.1 8284/2.5=94, 292/288=79, ~8294=74, 8289/6.0=59...(24) QD1 LEU 65 + QB GLN 91 OK 62 100 63 100 1.5-7.2 3219/2.5=89, ~8296=50, 1154/3.3=43, 2394/5.6=41...(21) QD2 LEU 89 - QB GLN 391 poor 18 81 23 - 4.4-9.4 QD2 LEU 45 - QB GLN 391 far 5 60 8 - 3.6-12.7 QD1 LEU 87 - QB GLN 91 far 2 85 3 - 4.7-11.0 QD1 LEU 87 - QB GLN 391 far 2 85 3 - 5.1-11.4 QD2 LEU 89 - QB GLN 91 far 0 81 0 - 5.7-8.4 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 6.2-13.9 QD1 LEU 84 - QB GLN 391 far 0 85 0 - 7.5-14.6 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 9.3-14.0 Violated in 1 structures by 0.01 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 1 out of 8 assignments used, quality = 0.41: QD1 LEU 65 + HA GLN 91 OK 41 100 43 96 3.3-8.9 1154/3.0=36, 2394/5.4=30, 3218/2.5=24, ~1153=23...(22) QD2 LEU 89 - HA GLN 391 far 10 81 13 - 4.1-10.3 QD1 LEU 65 - HA GLN 391 far 10 100 10 - 3.7-7.1 QD2 LEU 89 - HA GLN 91 far 6 81 8 - 4.5-8.7 QD2 LEU 45 - HA GLN 391 far 2 60 3 - 4.6-15.9 QD1 LEU 87 - HA GLN 391 far 0 85 0 - 6.7-12.4 QD1 LEU 87 - HA GLN 91 far 0 85 0 - 7.0-11.9 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 7.7-17.3 Violated in 13 structures by 2.16 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 0 out of 9 assignments used, quality = 0.00: HA LEU 93 + HA GLN 391 far 2 100 3 - 3.3-12.3 HA2 GLY 94 + HA GLN 391 far 2 100 3 - 4.0-10.6 HA LEU 62 + HA GLN 91 far 0 65 0 - 5.0-13.3 HA2 GLY 94 + HA GLN 91 far 0 100 0 - 5.1-10.5 HA LEU 93 + HA GLN 91 far 0 100 0 - 5.7-8.1 HA LEU 45 + HA GLN 391 far 0 98 0 - 6.1-16.8 HA LEU 62 + HA GLN 391 far 0 65 0 - 6.7-10.3 HA LEU 45 + HA GLN 91 far 0 98 0 - 8.2-18.5 HA LEU 84 + HA GLN 391 far 0 98 0 - 8.9-16.5 Violated in 19 structures by 0.71 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.50 A increased from 5.43 A): 1 out of 17 assignments used, quality = 0.43: HA LEU 62 + HG2 GLN 91 OK 43 100 50 85 3.3-10.9 428/5.4=43, 411/7.6=33, 2369/8296=31, 2368/8284=26...(6) HA3 GLY 94 - HG2 GLN 91 poor 18 99 48 39 4.1-7.9 3309/8.0=28, 4.9/3310=8, 7.9/1405=7 HA3 GLY 94 - HG2 GLN 391 far 10 99 10 - 4.4-9.3 HA LEU 62 - HG2 GLN 391 far 8 100 8 - 5.0-8.4 HA ARG 66 - HG2 GLN 391 far 4 85 5 - 5.0-11.9 HA LEU 93 - HG2 GLN 391 far 2 60 3 - 5.3-10.1 HA2 GLY 94 - HG2 GLN 91 far 0 73 0 - 5.7-9.1 HA2 GLY 94 - HG2 GLN 391 far 0 73 0 - 5.8-10.3 HA LEU 45 - HG2 GLN 391 far 0 87 0 - 5.9-13.6 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 6.0-10.0 HA ARG 66 - HG2 GLN 91 far 0 85 0 - 6.5-13.1 HD3 PRO 112 - HG2 GLN 391 far 0 71 0 - 7.8-14.6 HA LEU 45 - HG2 GLN 91 far 0 87 0 - 8.4-15.5 HA LEU 84 - HG2 GLN 391 far 0 87 0 - 8.9-15.9 HA GLU 113 - HG2 GLN 391 far 0 89 0 - 9.0-14.7 HA GLU 113 - HG2 GLN 91 far 0 89 0 - 9.1-13.7 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 9.3-15.9 Violated in 13 structures by 2.91 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.98: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.2-3.9 3.5=100 HE22 GLN 91 + HG3 GLN 391 OK 54 96 58 98 1.6-6.8 1161=31, 3226/1.8=28, 4.0/3211=27, 1.7/1063=27...(20) Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 2 out of 3 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 OK 62 100 63 99 1.7-7.7 1.7/1161=34, 1063=33, 3227/1.8=33, 4.0/3211=32...(21) HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.98: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-3.9 3.5=100 HE22 GLN 91 + HG2 GLN 391 OK 54 96 58 98 3.3-6.2 1163=30, 3223/1.8=29, 1.7/3227=29, 3.5/3209=27...(21) Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 2 out of 3 assignments used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-3.8 3.5=100 HE21 GLN 91 + HG2 GLN 391 OK 61 99 63 99 3.2-7.0 1.7/3226=31, 1065=31, 1063/1.8=30, 3.5/3209=29...(21) HE22 GLN 105 - HG2 GLN 91 far 0 92 0 - 8.5-15.3 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.50 A increased from 5.01 A): 2 out of 4 assignments used, quality = 0.93: QD2 LEU 62 + HA PHE 392 OK 84 97 88 100 2.1-5.8 8215/3.7=90, 8216/5.6=60, 8212/3.0=55, 3238/3.0=49...(18) QD2 LEU 62 + HA PHE 92 OK 52 97 55 99 2.2-7.5 2312/6.3=41, 147/3.7=36, 8212/3.0=33, 3238/3.0=30...(19) HB3 ARG 44 - HA PHE 392 far 0 83 0 - 9.1-17.3 HB3 ARG 44 - HA PHE 92 far 0 83 0 - 10.0-17.5 Violated in 1 structures by 0.01 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 5.45 A increased from 4.36 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 65 + HA PHE 392 OK 94 99 95 100 2.7-6.9 1171/3.0=46, 8294/6.8=43, 2.1/3230=38, ~2401=38...(29) QD2 LEU 65 + HA PHE 92 OK 59 99 60 100 1.7-7.7 2402/3.7=80, 272/84=68, 2.1/2394=64, 2360/3.0=33...(28) HG2 ARG 44 - HA PHE 92 far 0 100 0 - 7.5-17.0 HG2 ARG 44 - HA PHE 392 far 0 100 0 - 7.8-16.6 Violated in 0 structures by 0.00 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 2 out of 7 assignments used, quality = 0.57: QD1 LEU 65 + HA PHE 92 OK 42 100 45 93 1.8-7.1 2394=64, 2395/3.7=21, 3219/5.4=20, 2401/3.0=15...(23) QD1 LEU 65 + HA PHE 392 OK 26 100 28 94 1.5-5.3 8289/3.7=45, 2394=36, 2401/3.0=24, 3233/3.0=20...(20) QD2 LEU 89 - HA PHE 392 far 5 90 5 - 1.6-10.2 QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.1-8.0 QD2 LEU 45 - HA PHE 392 far 0 73 0 - 8.1-15.7 QD1 LEU 87 - HA PHE 392 far 0 93 0 - 8.5-13.5 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 9.5-12.2 Violated in 12 structures by 0.47 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 6 assignments used, quality = 0.00: QQG VAL 104 + HA PHE 92 far 0 100 0 - 6.2-8.6 QD1 ILE 100 + HA PHE 92 far 0 98 0 - 7.9-10.5 QQG VAL 104 + HA PHE 392 far 0 100 0 - 8.0-10.7 QD1 ILE 100 + HA PHE 392 far 0 98 0 - 8.4-14.7 QD2 LEU 86 + HA PHE 92 far 0 85 0 - 8.7-12.8 QD2 LEU 86 + HA PHE 392 far 0 85 0 - 8.8-13.1 Violated in 20 structures by 2.52 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.57 A increased from 4.06 A): 2 out of 7 assignments used, quality = 0.91: QB ALA 95 + HA PHE 92 OK 84 98 88 98 1.9-5.6 2.9/3241=62, 1716=41, 5.8/435=37, 160/5.6=28...(18) QB ALA 95 + HA PHE 392 OK 42 98 45 95 3.7-10.0 8164/84=54, 3274/5.4=37, 8171/6.5=29, 1728/3.0=21...(18) QG ARG 66 - HA PHE 392 far 0 96 0 - 6.3-11.7 QG ARG 48 - HA PHE 392 far 0 92 0 - 6.3-11.8 QG ARG 48 - HA PHE 92 far 0 92 0 - 6.5-12.5 QG ARG 66 - HA PHE 92 far 0 96 0 - 7.3-12.0 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 3 out of 11 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 392 OK 88 99 90 99 1.9-4.8 8289/2.5=85, 8285=31, 8288/3.0=30, 2401/4.0=29...(17) QD1 LEU 65 + HB3 PHE 92 OK 58 99 60 97 1.5-7.2 2394/3.0=48, ~2402=44, 2395/2.4=40, 3219/5.9=28...(17) QD2 LEU 89 + HB3 PHE 392 OK 24 76 43 75 1.3-8.5 3200/2.5=52, 3185/1.8=39, 3197/4.5=7, 1170/4.0=7 QD2 LEU 89 - HB3 PHE 92 far 6 76 8 - 3.1-7.6 QD1 LEU 65 - HB3 PHE 347 far 0 64 0 - 5.8-9.6 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 6.4-8.9 QD1 LEU 87 - HB3 PHE 347 far 0 47 0 - 6.6-13.2 QD1 LEU 87 - HB3 PHE 392 far 0 81 0 - 7.5-11.8 QD1 LEU 87 - HB3 PHE 47 far 0 47 0 - 8.7-12.0 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 8.8-13.1 Violated in 2 structures by 0.02 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 5.06 A increased from 4.26 A): 4 out of 7 assignments used, quality = 0.98: QD1 LEU 65 + HB2 PHE 392 OK 85 100 85 100 1.9-6.0 8289/2.5=98, 3233/1.8=48, 2401/4.0=41, 8288/3.0=37...(23) QD1 LEU 65 + HB2 PHE 92 OK 67 100 68 100 1.6-8.3 ~2402=62, 2394/3.0=59, 2395/2.4=48, 3219/5.9=42...(21) QD2 LEU 89 + HB2 PHE 392 OK 40 90 45 97 1.4-7.9 3200/2.5=80, 3185=62, 3.8/3168=22, 4.7/473=19...(10) QD2 LEU 89 + HB2 PHE 92 OK 31 90 43 81 3.1-7.0 3.8/3168=40, 3185=29, 4.7/473=27, 7.8/1158=16...(8) QD1 LEU 87 - HB2 PHE 392 far 0 93 0 - 7.8-12.8 QD2 LEU 45 - HB2 PHE 392 far 0 73 0 - 7.8-17.7 QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.50 A increased from 5.33 A): 2 out of 14 assignments used, quality = 0.59: QB ALA 95 + HB3 PHE 92 OK 39 73 55 97 3.7-6.2 ~3241=49, 3232/3.0=47, ~449=42, 160/4.4=29...(12) QB ALA 43 + HB3 PHE 47 OK 32 47 75 92 4.6-6.3 2504/2508=76, 4.8/1809=48, 8.5/662=25, 5.8/3237=9 QB ALA 95 - HB3 PHE 392 poor 18 73 30 83 4.8-9.2 8171/7.1=29, 3232/3.0=23, 3274/6.0=21, 1728/4.0=20...(14) QG ARG 66 - HB3 PHE 347 far 3 66 5 - 3.9-13.5 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 5.7-11.4 QG ARG 66 - HB3 PHE 392 far 0 100 0 - 6.1-10.4 HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.3-8.6 QB ALA 43 - HB3 PHE 347 far 0 47 0 - 6.5-10.5 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 8.1-11.5 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 8.2-12.2 QB ALA 95 - HB3 PHE 347 far 0 42 0 - 8.9-11.3 HG LEU 45 - HB3 PHE 347 far 0 36 0 - 9.1-15.6 HG12 ILE 100 - HB3 PHE 92 far 0 97 0 - 9.6-13.1 Violated in 2 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 5.50 A increased from 4.98 A): 4 out of 14 assignments used, quality = 0.91: HB2 LEU 93 + HB3 PHE 92 OK 55 97 58 99 3.8-6.6 4.0/3246=46, 3277/3.0=42, 7.4=40, 3271/6.7=38...(13) QB ARG 46 + HB3 PHE 47 OK 49 54 90 100 4.0-5.7 677/675=86, 2505/2508=80, 6.1=73, 3.4/662=70...(9) HB2 LEU 93 + HB3 PHE 392 OK 47 97 50 97 3.3-8.6 158/4.4=28, 3281/4.5=26, 3277/3.0=25, ~3284=23...(19) HB2 LEU 65 + HB3 PHE 392 OK 29 99 30 98 3.8-8.5 ~8289=66, 3.1/3233=45, ~2395=31, ~3229=26...(14) HB2 LEU 65 - HB3 PHE 92 poor 20 99 20 - 4.2-11.4 HB3 GLU 113 - HB3 PHE 392 far 4 78 5 - 5.4-16.2 HB2 LEU 65 - HB3 PHE 347 far 2 65 3 - 5.2-12.5 QB ARG 46 - HB3 PHE 347 far 1 54 3 - 3.7-12.4 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 6.2-11.6 HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 6.4-10.5 HB3 GLN 101 - HB3 PHE 92 far 0 97 0 - 6.6-14.1 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 9.5-12.3 HB VAL 104 - HB3 PHE 392 far 0 71 0 - 9.5-16.0 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 3 out of 10 assignments used, quality = 0.97: QD2 LEU 62 + HB3 PHE 392 OK 92 97 95 100 1.9-5.6 8215/2.5=96, 8216/4.4=65, 3238/1.8=50, 8212=41...(17) QD2 LEU 62 + HB3 PHE 92 OK 54 97 58 97 0.9-8.7 147/2.4=39, 3238/1.8=31, 2312/7.2=26, 2309/4.4=25...(15) HB3 ARG 44 + HB3 PHE 47 OK 33 48 78 87 3.3-5.2 3.0/1809=53, ~1810=39, ~303=25, 7.5/662=25...(6) HB3 ARG 44 - HB3 PHE 347 far 4 48 8 - 4.0-11.9 QD1 LEU 73 - HB3 PHE 347 far 0 65 0 - 8.7-14.6 HB3 ARG 44 - HB3 PHE 392 far 0 83 0 - 8.8-17.4 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 8.8-12.9 QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 9.5-13.0 QD2 LEU 62 - HB3 PHE 347 far 0 61 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 2 out of 3 assignments used, quality = 0.95: QD2 LEU 62 + HB2 PHE 392 OK 89 97 93 100 1.7-5.9 8215/2.5=95, 8216/4.4=64, 8212/1.8=57, 3228/3.0=34...(24) QD2 LEU 62 + HB2 PHE 92 OK 55 97 58 98 1.0-8.9 147/2.4=38, 8212/1.8=34, 2312/1158=26, 2309/4.4=25...(24) HB3 ARG 44 - HB2 PHE 392 far 0 83 0 - 9.0-18.2 Violated in 0 structures by 0.00 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 1 out of 10 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 1.8-3.2 3.7=100 QD PHE 92 - HA PHE 392 far 5 100 5 - 2.7-6.6 H LEU 96 - HA PHE 92 far 0 87 0 - 3.9-8.4 HZ PHE 92 - HA PHE 392 far 0 71 0 - 4.8-10.9 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 5.5-13.7 HZ PHE 92 - HA PHE 92 far 0 71 0 - 5.6-6.3 H LEU 96 - HA PHE 392 far 0 87 0 - 6.3-13.6 HE22 GLN 59 - HA PHE 392 far 0 100 0 - 6.8-10.7 H PHE 50 - HA PHE 392 far 0 78 0 - 8.4-12.7 H PHE 50 - HA PHE 92 far 0 78 0 - 9.1-16.0 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 50 + HA PHE 92 far 2 99 3 - 4.3-13.0 QD PHE 50 + HA PHE 392 far 0 99 0 - 4.6-10.0 Violated in 20 structures by 0.90 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 9 assignments used, quality = 0.85: H ALA 95 + HA PHE 92 OK 85 98 88 100 3.0-5.6 449=78, 431/435=73, 2.9/3232=46, 439/3.6=39...(13) HE21 GLN 59 - HA PHE 92 far 10 100 10 - 4.4-12.8 HE21 GLN 64 - HA PHE 92 far 2 60 3 - 4.0-17.5 H ALA 95 - HA PHE 392 far 0 98 0 - 5.0-9.7 HE21 GLN 101 - HA PHE 92 far 0 100 0 - 5.3-10.4 HE21 GLN 59 - HA PHE 392 far 0 100 0 - 6.1-11.2 HE21 GLN 64 - HA PHE 392 far 0 60 0 - 6.6-13.5 HE21 GLN 101 - HA PHE 392 far 0 100 0 - 7.9-12.7 H GLY 57 - HA PHE 92 far 0 99 0 - 8.7-20.0 Violated in 1 structures by 0.04 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 3 out of 6 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 2.8-3.6 3.6=100 H LEU 93 + HA PHE 392 OK 40 100 45 88 1.5-7.2 3249/3.0=19, 440/3.7=19, 421/3243=17, 442=16...(23) H LEU 62 + HA PHE 92 OK 38 90 50 83 0.9-11.6 ~428=36, 887/2394=16, 186/3.7=16, 419/3.0=16...(14) H LEU 62 - HA PHE 392 far 9 90 10 - 3.5-8.3 H GLN 64 - HA PHE 92 far 5 99 5 - 4.3-13.0 H GLN 64 - HA PHE 392 far 0 99 0 - 5.9-11.2 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 2 out of 2 assignments used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.5-2.9 3.0=100 H PHE 92 + HA PHE 392 OK 36 99 45 81 1.3-7.1 2401/2394=18, 3247/3.0=13, 129/3.7=13, 427=12...(23) Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.8 2.4=100 QD PHE 92 + HB3 PHE 392 OK 49 99 53 94 2.3-6.8 3248/1.8=28, 1149/7.5=19, 129/4.0=17, ~3248=15...(25) HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 5.2-14.6 H LEU 96 - HB3 PHE 92 far 0 98 0 - 5.6-9.9 HE22 GLN 59 - HB3 PHE 392 far 0 96 0 - 7.1-10.3 H LEU 96 - HB3 PHE 392 far 0 98 0 - 7.6-12.9 Violated in 0 structures by 0.00 A. Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 1 out of 12 assignments used, quality = 0.62: H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.5 4.1=100 HE21 GLN 101 - HB3 PHE 92 far 4 85 5 - 4.7-11.6 H ALA 95 - HB3 PHE 92 far 3 68 5 - 3.6-6.3 H PHE 47 - HB3 PHE 347 far 3 62 5 - 5.1-10.1 HE21 GLN 59 - HB3 PHE 92 far 2 78 3 - 4.2-13.6 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 5.6-18.3 H ALA 95 - HB3 PHE 392 far 0 68 0 - 5.9-9.0 HE21 GLN 59 - HB3 PHE 392 far 0 78 0 - 6.4-10.5 HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 7.6-13.6 HE21 GLN 101 - HB3 PHE 392 far 0 85 0 - 7.7-12.6 HE21 GLN 64 - HB3 PHE 347 far 0 60 0 - 8.4-19.1 HE21 GLN 64 - HB3 PHE 47 far 0 60 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 3 out of 8 assignments used, quality = 0.98: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 1.9-4.2 444/1.8=93, 4.7=91, 421/4.0=57, 440/2.4=40...(21) H LEU 93 + HB3 PHE 392 OK 34 97 43 82 2.7-6.7 3249/1.8=24, 440/2.5=22, 4.6/3244=15, 421/3247=14...(16) H LEU 62 + HB3 PHE 92 OK 25 71 50 70 1.5-12.0 186/2.4=15, 4.4/3237=13, ~1852=13, 3242/3.0=13...(12) H LEU 62 - HB3 PHE 392 far 9 71 13 - 3.7-8.6 H GLN 64 - HB3 PHE 92 far 0 90 0 - 5.3-14.7 H GLN 64 - HB3 PHE 392 far 0 90 0 - 6.3-10.1 H GLN 64 - HB3 PHE 347 far 0 54 0 - 6.9-15.9 H GLN 64 - HB3 PHE 47 far 0 54 0 - 7.9-13.3 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 2 out of 4 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.2-3.1 4.0=100 H PHE 92 + HB3 PHE 392 OK 32 99 43 77 1.9-6.7 129/2.5=18, 3243/3.0=17, 3250/1.8=16, 4.5/3244=13...(17) H PHE 92 - HB3 PHE 347 far 0 63 0 - 8.7-12.5 H PHE 92 - HB3 PHE 47 far 0 63 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.7 2.4=100 QD PHE 92 + HB2 PHE 392 OK 55 99 58 97 0.9-7.5 3244/1.8=26, 1149/1158=23, 141=22, 440/444=17...(32) HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 5.0-14.6 H LEU 96 - HB2 PHE 92 far 0 98 0 - 5.6-9.9 H LEU 96 - HB2 PHE 392 far 0 98 0 - 6.4-13.3 HE22 GLN 59 - HB2 PHE 392 far 0 96 0 - 6.6-10.9 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 3 out of 6 assignments used, quality = 0.99: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 1.4-3.6 444=95, 421/429=58, 3246/1.8=47, 422/437=46...(22) H LEU 93 + HB2 PHE 392 OK 51 97 65 82 3.5-6.6 440/2.5=21, 3246/1.8=16, 4.6/3248=16, 3242/3.0=13...(18) H LEU 62 + HB2 PHE 92 OK 25 71 48 75 2.8-13.2 4.4/3238=16, 186/2.4=14, 4.4/2277=14, ~1852=12...(14) H LEU 62 - HB2 PHE 392 far 0 71 0 - 4.9-9.7 H GLN 64 - HB2 PHE 92 far 0 90 0 - 6.3-15.0 H GLN 64 - HB2 PHE 392 far 0 90 0 - 7.5-11.4 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.92: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.2-3.7 4.0=99, 421/444=45, 129/2.4=39, 430/437=29...(17) H PHE 92 + HB2 PHE 392 OK 26 89 38 77 1.6-6.4 129/2.5=19, 3247/1.8=18, 3243/3.0=16, 4.5/3248=13...(16) Violated in 0 structures by 0.00 A. Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.9-3.1 3.1=100 QD2 LEU 93 - HB3 LEU 393 far 5 99 5 - 3.2-6.2 QD1 LEU 89 - HB3 LEU 393 far 2 71 3 - 2.4-10.6 QD1 LEU 89 - HB3 LEU 93 far 0 71 0 - 3.7-9.2 QD1 LEU 45 - HB3 LEU 393 far 0 60 0 - 9.5-21.9 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 3 out of 6 assignments used, quality = 0.97: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.2-3.2 3.1=100 QB ALA 115 + QD1 LEU 93 OK 48 78 85 72 1.3-4.2 1684/2.1=24, 3253/2.1=19, ~3278=19, 2.9/3299=15...(10) QB ALA 115 + QD1 LEU 393 OK 28 78 68 53 1.1-5.0 1684/2.1=16, 1683/3.1=13, 2.9/3299=11, 3253/2.1=9...(10) HB3 LEU 93 - QD1 LEU 393 poor 20 93 25 85 1.5-4.5 1.8/395=26, 3254=16, 2.9/877=14, 4.0/3300=12...(23) HG LEU 62 - QD1 LEU 393 far 0 97 0 - 4.6-10.4 HG LEU 62 - QD1 LEU 93 far 0 97 0 - 5.0-9.4 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 3 out of 6 assignments used, quality = 0.97: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 1.9-3.1 3.1=100 QB ALA 115 + QD2 LEU 93 OK 43 78 70 78 1.5-3.4 2.1/3278=29, 1684/2.1=21, 1682/3266=19, 2.9/3293=18...(11) QB ALA 115 + QD2 LEU 393 OK 21 78 45 59 1.5-5.8 1679/3318=20, 1684/2.1=14, 1683/3.1=11, 2.9/3293=9...(10) HB3 LEU 93 - QD2 LEU 393 far 2 93 3 - 3.2-6.2 HG LEU 62 - QD2 LEU 93 far 0 97 0 - 5.2-11.8 HG LEU 62 - QD2 LEU 393 far 0 97 0 - 6.2-10.1 Violated in 0 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.2-3.2 3.1=100 QD1 LEU 93 + HB3 LEU 393 OK 21 99 25 85 1.5-4.5 395/1.8=26, 877/2.9=14, 3300/765=14, 3.9/871=11...(23) HB3 LEU 96 - HB3 LEU 393 far 4 81 5 - 3.1-13.0 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 4.1-11.9 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 4.5-10.1 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 5.3-9.7 QD2 LEU 118 - HB3 LEU 393 far 0 68 0 - 5.9-10.2 QD1 LEU 118 - HB3 LEU 393 far 0 98 0 - 7.2-11.9 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 HB2 LEU 93 - HB3 LEU 393 far 17 99 18 - 1.3-5.5 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 3.6-11.9 HB3 GLN 101 - HB3 LEU 393 far 0 95 0 - 4.5-14.8 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 5.1-12.2 HB3 PRO 112 - HB3 LEU 393 far 0 60 0 - 5.1-11.4 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 5.4-14.0 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 5.5-10.3 HB VAL 104 - HB3 LEU 393 far 0 63 0 - 5.8-14.4 HB3 GLU 113 - HB3 LEU 93 far 0 85 0 - 6.2-14.4 HB3 GLU 113 - HB3 LEU 393 far 0 85 0 - 6.7-14.5 HG LEU 118 - HB3 LEU 393 far 0 100 0 - 7.1-14.6 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 8.6-14.7 HB3 ARG 103 - HB3 LEU 393 far 0 81 0 - 8.7-18.2 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 9.3-15.3 HB2 LEU 65 - HB3 LEU 393 far 0 98 0 - 9.6-13.9 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 13 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 93 - HB3 LEU 393 far 7 100 8 - 3.3-6.4 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 4.5-13.0 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 5.1-12.2 HB VAL 104 - HB3 LEU 393 far 0 68 0 - 5.8-14.4 HB2 GLU 113 - HB3 LEU 93 far 0 71 0 - 6.6-14.7 HB2 GLU 113 - HB3 LEU 393 far 0 71 0 - 7.7-14.4 HB2 PRO 109 - HB3 LEU 393 far 0 100 0 - 7.7-12.7 HB3 GLU 60 - HB3 LEU 93 far 0 95 0 - 8.4-18.8 HB2 ARG 103 - HB3 LEU 393 far 0 100 0 - 8.9-19.2 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 9.5-16.7 HB3 GLU 60 - HB3 LEU 393 far 0 95 0 - 9.5-15.3 QB ARG 123 - HB3 LEU 393 far 0 87 0 - 9.8-20.0 Violated in 0 structures by 0.00 A. Peak 3257 from c13no.peaks (1.37, 1.93, 41.68 ppm; 3.27 A): 1 out of 6 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 poor 17 100 20 84 1.3-5.5 3.1/395=18, 2.9/388=14, 871/2.9=14, 765/3281=12...(23) HG LEU 62 - HB2 LEU 393 far 0 73 0 - 5.1-10.8 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 5.7-12.6 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 7.7-13.4 HB3 LEU 65 - HB2 LEU 393 far 0 83 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.50: QD1 LEU 96 + HB2 LEU 393 OK 50 100 50 100 2.7-10.6 3318/3.1=93, 3265/3.0=72, 3357/3.8=57, 5.7/8171=37...(16) QD1 LEU 96 - HB2 LEU 93 far 10 100 10 - 3.3-7.0 Violated in 8 structures by 1.37 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 5.50 A increased from 4.78 A): 2 out of 2 assignments used, quality = 0.74: QD2 LEU 96 + HA LEU 393 OK 49 99 50 99 2.3-10.0 ~3258=57, ~3357=56, 3311/3274=55, 2.1/3330=48...(12) QD2 LEU 96 + HA LEU 93 OK 49 99 55 89 2.3-6.2 2.1/3261=61, 3311/7.6=29, 3349/8.3=28, 1112/6.6=26...(8) Violated in 5 structures by 0.09 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 4.62 A increased from 3.70 A): 2 out of 2 assignments used, quality = 0.92: QD1 LEU 96 + HA LEU 93 OK 86 100 93 93 2.8-5.9 3332/5.3=49, 2.1/3260=28, 1181/3.6=25, 3318/881=20...(14) QD1 LEU 96 + HA LEU 393 OK 45 100 45 100 3.2-8.2 3318/3.7=79, 3258/2.9=59, 3357/3.0=58, 3265/4.3=50...(13) Violated in 1 structures by 0.02 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 HB3 LEU 93 - HG LEU 393 poor 18 100 20 89 3.3-6.4 ~395=20, 2.9/874=16, 3254/2.1=14, ~3271=14...(23) ?HB3 LEU 73 - QG PRO 375 far 2 75 3 - 3.7-9.7 HG LEU 62 - HG LEU 93 far 0 73 0 - 5.6-13.5 HG LEU 62 - HG LEU 393 far 0 73 0 - 5.9-13.1 HB3 LEU 65 - QG PRO 375 far 0 77 0 - 8.1-16.6 HB3 LEU 65 - HG LEU 393 far 0 83 0 - 8.8-14.6 HB3 LEU 65 - QG PRO 75 far 0 77 0 - 9.6-16.5 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 393 far 9 87 10 - 1.5-10.7 HG LEU 73 - QG PRO 375 far 5 96 5 - 2.1-11.1 QD2 LEU 93 - HG LEU 393 far 3 100 3 - 2.9-5.9 QD1 LEU 89 - HG LEU 93 far 0 87 0 - 4.3-8.7 HG LEU 73 - QG PRO 75 far 0 96 0 - 4.4-8.8 QD1 LEU 89 - QG PRO 375 far 0 82 0 - 9.4-17.6 QD1 LEU 45 - QG PRO 375 far 0 73 0 - 10.0-18.3 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 6 assignments used, quality = 0.00: ?HB3 LEU 73 + QG PRO 375 far 2 87 3 - 3.7-9.7 QD1 LEU 86 + QG PRO 375 far 0 63 0 - 4.3-14.4 QD1 LEU 86 + QG PRO 75 far 0 63 0 - 7.7-11.5 QD1 LEU 86 + HG LEU 393 far 0 68 0 - 9.8-16.7 QD1 LEU 86 + HG LEU 93 far 0 68 0 - 9.9-15.9 Violated in 19 structures by 1.85 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.45: QD1 LEU 96 + HG LEU 393 OK 45 100 45 100 1.5-10.3 3318/2.1=99, 3258/3.0=59, 3357/5.2=38, 8292/2.1=22...(11) QD1 LEU 96 - HG LEU 93 poor 20 100 20 - 3.4-6.9 ?HB3 LEU 73 - QG PRO 375 far 7 71 10 - 3.7-9.7 ?HB3 LEU 73 - QG PRO 75 far 2 71 3 - 4.4-7.8 Violated in 9 structures by 1.84 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 1 out of 13 assignments used, quality = 0.24: HG3 PRO 109 + QD2 LEU 93 OK 24 100 45 53 1.7-7.2 3887/3278=15, 3698/3293=13, 5.0/1258=13, 1262/1264=12...(6) HG LEU 89 - QD2 LEU 393 far 14 83 18 - 2.2-10.1 HG LEU 89 - QD2 LEU 93 far 0 83 0 - 4.0-9.3 HG3 PRO 109 - QD2 LEU 393 far 0 100 0 - 4.7-8.0 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 5.2-12.1 HG3 ARG 123 - QD2 LEU 393 far 0 100 0 - 6.3-17.8 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 6.4-11.6 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 6.7-10.7 HG3 ARG 103 - QD2 LEU 393 far 0 99 0 - 7.5-16.9 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 7.8-11.7 HB2 ARG 108 - QD2 LEU 393 far 0 96 0 - 8.2-13.5 HB2 LEU 86 - QD2 LEU 393 far 0 95 0 - 8.2-15.0 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 9.6-14.0 Violated in 9 structures by 1.04 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 17 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-3.2 3.1=100 HG LEU 118 - QD2 LEU 93 far 5 100 5 - 2.5-8.8 HB2 LEU 93 - QD2 LEU 393 far 3 100 3 - 2.8-6.2 HB3 PRO 112 - QD2 LEU 93 far 2 78 3 - 3.4-10.0 HB3 PRO 112 - QD2 LEU 393 far 0 78 0 - 4.0-8.6 HB3 GLU 113 - QD2 LEU 393 far 0 96 0 - 4.0-11.0 HG LEU 118 - QD2 LEU 393 far 0 100 0 - 4.6-10.5 HB3 GLN 101 - QD2 LEU 393 far 0 83 0 - 5.0-12.7 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 5.6-10.6 HB3 GLN 101 - QD2 LEU 93 far 0 83 0 - 5.9-8.7 HB3 ARG 103 - QD2 LEU 393 far 0 93 0 - 6.3-14.8 HB2 LEU 65 - QD2 LEU 393 far 0 90 0 - 7.8-12.7 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 7.9-10.1 HG LEU 122 - QD2 LEU 393 far 0 100 0 - 8.0-16.9 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 8.8-13.1 HB3 GLU 125 - QD2 LEU 393 far 0 100 0 - 9.0-21.7 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A): 1 out of 15 assignments used, quality = 0.98: HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD2 LEU 93 far 11 92 13 - 1.6-9.1 HG LEU 93 - QD2 LEU 393 far 2 98 3 - 2.9-5.9 HB2 GLU 113 - QD2 LEU 393 far 0 97 0 - 4.7-10.9 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 5.4-10.9 HB2 PRO 109 - QD2 LEU 393 far 0 92 0 - 5.9-8.6 HB3 GLU 60 - QD2 LEU 93 far 0 100 0 - 6.3-16.2 HB2 ARG 103 - QD2 LEU 393 far 0 97 0 - 6.5-15.5 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 7.5-11.0 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 8.2-12.2 HB3 PRO 97 - QD2 LEU 393 far 0 60 0 - 8.5-16.6 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 9.1-13.3 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 9.6-19.4 HB3 PRO 98 - QD2 LEU 393 far 0 89 0 - 9.8-15.7 HB3 GLU 60 - QD2 LEU 393 far 0 100 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 3.99 A): 3 out of 11 assignments used, quality = 0.66: HB2 PRO 58 + QD2 LEU 93 OK 39 85 50 91 1.5-12.9 3.0/3288=51, ~8258=46, 3273/2.1=39, 156/164=26...(6) HG2 GLU 114 + QD2 LEU 93 OK 26 90 33 89 1.9-8.8 ~3876=54, 3273/2.1=36, 4.9/3293=21, ~3876=17...(9) QG GLN 105 + QD2 LEU 93 OK 24 68 43 84 2.7-6.2 2.3/1231=46, 2.3/1342=39, ~3297=26, ~1224=21 HG2 GLU 114 - QD2 LEU 393 far 2 90 3 - 4.1-8.1 HG2 GLN 101 - QD2 LEU 93 far 0 100 0 - 5.0-8.3 HB2 PRO 58 - QD2 LEU 393 far 0 85 0 - 5.1-8.3 HG2 GLN 101 - QD2 LEU 393 far 0 100 0 - 5.3-12.4 QG GLN 105 - QD2 LEU 393 far 0 68 0 - 5.7-9.4 HG3 GLU 60 - QD2 LEU 93 far 0 83 0 - 7.9-17.8 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 9.2-12.8 HG2 GLU 85 - QD2 LEU 93 far 0 90 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 0 out of 14 assignments used, quality = 0.00: HG3 PRO 109 + QD1 LEU 93 far 12 100 13 - 2.4-6.3 HG LEU 89 + QD1 LEU 393 far 8 83 10 - 2.0-7.9 HG LEU 89 + QD1 LEU 93 far 0 83 0 - 3.7-7.0 HG3 PRO 109 + QD1 LEU 393 far 0 100 0 - 4.2-6.4 HB2 LEU 62 + QD1 LEU 93 far 0 100 0 - 5.2-10.1 HB2 LEU 62 + QD1 LEU 393 far 0 100 0 - 5.9-10.5 HG3 ARG 103 + QD1 LEU 393 far 0 99 0 - 6.9-15.1 HB2 LEU 86 + QD1 LEU 393 far 0 95 0 - 7.2-13.2 HB2 ARG 108 + QD1 LEU 93 far 0 96 0 - 7.4-11.2 HG3 ARG 123 + QD1 LEU 393 far 0 100 0 - 8.0-15.8 HB2 ARG 108 + QD1 LEU 393 far 0 96 0 - 8.2-11.8 HG3 ARG 103 + QD1 LEU 93 far 0 99 0 - 8.4-13.5 HB2 LEU 86 + QD1 LEU 93 far 0 95 0 - 8.7-11.9 HG3 ARG 123 + QD1 LEU 93 far 0 100 0 - 9.2-14.5 Violated in 14 structures by 0.38 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 2 out of 16 assignments used, quality = 0.95: HB2 LEU 93 + QD1 LEU 93 OK 92 95 100 98 1.9-2.8 3.1=92, ~3253=21, 4.0/766=19, ~881=14...(11) HB2 LEU 93 + QD1 LEU 393 OK 30 95 40 79 1.5-4.1 395=24, 2.9/877=11, 1.8/3254=10, 4.0/3300=10...(22) HB VAL 104 - QD1 LEU 393 far 4 78 5 - 2.7-9.8 HB3 GLU 113 - QD1 LEU 393 far 4 71 5 - 3.0-9.5 HB VAL 104 - QD1 LEU 93 far 0 78 0 - 3.2-8.4 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 3.5-10.3 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 3.9-9.5 HG LEU 118 - QD1 LEU 393 far 0 98 0 - 4.1-9.8 HB3 GLN 101 - QD1 LEU 393 far 0 99 0 - 5.1-11.5 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 5.8-9.4 HB3 ARG 103 - QD1 LEU 393 far 0 65 0 - 6.6-13.8 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 7.0-11.7 HB2 LEU 65 - QD1 LEU 393 far 0 100 0 - 7.1-11.3 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 7.9-11.1 HG LEU 122 - QD1 LEU 393 far 0 98 0 - 8.4-14.7 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 8.7-14.1 Violated in 0 structures by 0.00 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 13 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HG LEU 93 - QD1 LEU 393 poor 16 98 30 55 1.5-3.9 3.0/395=17, 874/3.7=8, 4.3/877=8, 3.0/3254=8...(12) HB2 PRO 109 - QD1 LEU 93 far 2 92 3 - 2.5-7.7 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 3.4-10.2 HB2 GLU 113 - QD1 LEU 393 far 0 97 0 - 3.5-9.6 HB2 PRO 109 - QD1 LEU 393 far 0 92 0 - 4.4-8.0 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 6.5-12.6 HB2 ARG 103 - QD1 LEU 393 far 0 97 0 - 6.7-13.9 HB3 GLU 60 - QD1 LEU 93 far 0 100 0 - 8.3-13.9 HB3 GLU 60 - QD1 LEU 393 far 0 100 0 - 9.2-13.5 HB3 PRO 97 - QD1 LEU 393 far 0 60 0 - 9.3-14.6 HB3 PRO 98 - QD1 LEU 393 far 0 89 0 - 9.5-15.0 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 9.8-12.7 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 11 assignments used, quality = 0.00: HB2 PRO 58 - QD1 LEU 93 poor 18 85 28 79 3.1-10.7 1.8/8258=56, ~3288=28, 3269/2.1=28, 8260/3296=3 HG2 GLU 114 - QD1 LEU 93 poor 17 90 25 76 2.0-7.8 1.8/3876=48, 1259/1265=22, 3269/2.1=19, 4.9/3299=15...(7) HG2 GLU 114 - QD1 LEU 393 far 2 90 3 - 3.2-6.4 QG GLN 105 - QD1 LEU 93 far 0 68 0 - 4.2-7.0 HG2 GLN 101 - QD1 LEU 393 far 0 100 0 - 4.4-10.4 QG GLN 105 - QD1 LEU 393 far 0 68 0 - 4.5-9.0 HB2 PRO 58 - QD1 LEU 393 far 0 85 0 - 4.9-9.2 HG2 GLN 101 - QD1 LEU 93 far 0 100 0 - 5.3-8.9 HG3 GLU 60 - QD1 LEU 93 far 0 83 0 - 9.3-15.7 HG2 GLU 85 - QD1 LEU 393 far 0 90 0 - 9.8-15.5 HB2 PRO 98 - QD1 LEU 393 far 0 71 0 - 9.9-15.8 Violated in 8 structures by 0.10 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.35: QB ALA 95 + HA LEU 393 OK 35 100 38 93 3.5-9.3 8171/2.9=61, 1177/3.6=18, 3311/3260=13, 1726/3.0=13...(20) QB ALA 95 - HA LEU 93 far 2 100 3 - 4.0-5.9 QG ARG 66 - HA LEU 393 far 0 73 0 - 8.2-14.0 QG ARG 66 - HA LEU 93 far 0 73 0 - 8.4-14.5 QG ARG 48 - HA LEU 393 far 0 100 0 - 8.4-15.2 QG ARG 48 - HA LEU 93 far 0 100 0 - 9.7-16.7 Violated in 10 structures by 1.56 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 109 + QD1 LEU 93 far 0 87 0 - 4.7-7.2 HD3 PRO 109 + QD1 LEU 393 far 0 87 0 - 5.6-7.9 Violated in 20 structures by 1.82 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 109 + QD2 LEU 93 poor 19 71 28 - 2.8-7.9 HD3 PRO 109 + QD2 LEU 393 far 0 71 0 - 5.9-9.4 Violated in 13 structures by 1.17 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.50 A increased from 5.10 A): 2 out of 8 assignments used, quality = 0.62: HA PHE 92 + HB2 LEU 93 OK 47 63 78 96 5.0-5.7 6.1=73, 6.4/3271=39, 6.8/3280=27, 3.0/3236=21...(9) HA PHE 92 + HB2 LEU 393 OK 28 63 48 94 2.6-9.2 1716/8171=39, 5.6/158=32, 3.6/3281=31, 5.3/392=22...(14) HA GLU 90 - HB2 LEU 93 poor 20 89 23 - 4.6-10.8 HA GLU 90 - HB2 LEU 393 far 9 89 10 - 4.6-11.9 HB3 SER 111 - HB2 LEU 393 far 2 65 3 - 5.5-11.8 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 6.5-12.3 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 8.9-14.9 HA ILE 100 - HB2 LEU 393 far 0 97 0 - 9.5-18.7 Violated in 2 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 1 out of 18 assignments used, quality = 0.28: HA ALA 115 + QD2 LEU 93 OK 28 76 45 83 1.4-5.9 3.0/3293=27, 3887/3266=26, 2.1/3253=23, ~1684=22...(11) HA PRO 112 - QD2 LEU 93 poor 19 83 33 71 1.4-8.1 3279/2.1=57, 5.9/1264=11, ~3796=6, 442/3294=5...(8) HA ALA 115 - QD2 LEU 393 poor 17 76 23 - 3.1-8.2 HA GLN 59 - QD2 LEU 93 far 10 100 10 - 2.5-12.0 HA GLN 105 - QD2 LEU 93 far 7 93 8 - 3.6-7.2 HA LEU 89 - QD2 LEU 393 far 4 73 5 - 3.5-9.7 HA LEU 89 - QD2 LEU 93 far 0 73 0 - 4.2-7.6 HA PRO 112 - QD2 LEU 393 far 0 83 0 - 4.2-7.1 HA GLN 91 - QD2 LEU 393 far 0 97 0 - 4.6-11.0 HA GLN 59 - QD2 LEU 393 far 0 100 0 - 5.9-9.7 HA GLN 105 - QD2 LEU 393 far 0 93 0 - 6.0-9.7 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 6.2-8.3 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 6.2-9.6 QA GLY 121 - QD2 LEU 393 far 0 89 0 - 6.3-14.6 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 7.1-11.7 QA GLY 106 - QD2 LEU 393 far 0 99 0 - 8.1-12.0 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 8.6-20.7 QA GLY 127 - QD2 LEU 393 far 0 99 0 - 9.2-22.4 Violated in 9 structures by 0.63 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 17 assignments used, quality = 0.25: HA PRO 112 + QD1 LEU 93 OK 25 99 50 50 1.4-7.2 3278/2.1=25, 5.9/1265=19, 2.3/3796=6, 3743=6...(6) HA PHE 92 - QD1 LEU 393 far 2 83 3 - 3.9-7.4 HA PRO 112 - QD1 LEU 393 lone 1 99 23 7 2.3-6.1 442/3300=2, 3743=2, 108/3296=2 HB3 SER 111 - QD1 LEU 393 far 0 81 0 - 4.1-8.6 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 4.1-9.8 HA PHE 92 - QD1 LEU 93 far 0 83 0 - 4.2-6.8 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 4.4-9.4 HA GLN 105 - QD1 LEU 93 far 0 100 0 - 4.5-7.3 HA GLN 91 - QD1 LEU 93 far 0 100 0 - 5.2-9.0 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 5.2-9.5 HA GLN 105 - QD1 LEU 393 far 0 100 0 - 5.2-8.7 HA GLN 91 - QD1 LEU 393 far 0 100 0 - 5.7-9.7 QA GLY 121 - QD1 LEU 393 far 0 100 0 - 6.4-13.3 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 7.2-12.8 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 7.3-10.2 QA GLY 106 - QD1 LEU 393 far 0 81 0 - 7.4-11.4 QA GLY 127 - QD1 LEU 393 far 0 100 0 - 9.1-20.1 Violated in 6 structures by 0.59 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 2 out of 8 assignments used, quality = 0.93: H GLY 94 + HB2 LEU 93 OK 87 100 88 100 3.2-4.6 4.6=86, 422/4.0=64, 1180/3.1=64, 3283/1.8=57...(18) H GLY 94 + HB2 LEU 393 OK 46 100 50 92 1.3-8.8 5.8/8171=28, 1176=27, 422/3281=23, 1178/1.8=22...(18) H GLU 90 - HB2 LEU 93 far 0 68 0 - 4.6-8.5 H GLU 90 - HB2 LEU 393 far 0 68 0 - 4.7-9.8 H ALA 117 - HB2 LEU 93 far 0 95 0 - 6.2-11.1 H ALA 61 - HB2 LEU 393 far 0 90 0 - 6.5-12.0 H ALA 61 - HB2 LEU 93 far 0 90 0 - 6.5-15.4 H ALA 117 - HB2 LEU 393 far 0 95 0 - 6.6-12.7 Violated in 1 structures by 0.01 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 2 out of 5 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-3.5 4.0=100 H LEU 93 + HB2 LEU 393 OK 56 100 60 93 1.9-6.2 3300/3.1=23, 2.9/388=21, 4.7/395=18, 422/3280=16...(25) H LEU 62 - HB2 LEU 393 far 0 93 0 - 5.2-11.1 H LEU 62 - HB2 LEU 93 far 0 93 0 - 6.1-13.4 H GLN 64 - HB2 LEU 93 far 0 100 0 - 9.7-16.0 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.8-3.7 765=98, 3294/3.1=47, 422/4.6=41, 766/3.1=40...(20) H LEU 93 - HB3 LEU 393 far 7 99 8 - 2.0-7.0 H LEU 62 - HB3 LEU 393 far 0 78 0 - 6.1-12.2 H LEU 62 - HB3 LEU 93 far 0 78 0 - 6.9-14.5 Violated in 0 structures by 0.00 A. Peak 3283 from c13no.peaks (7.78, 1.37, 41.68 ppm; 4.30 A): 2 out of 6 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 1.8-4.3 4.6=79, 422/765=66, 1180/3.1=61, 1176/1.8=48...(14) H GLY 94 + HB3 LEU 393 OK 36 99 48 76 2.4-9.1 1178=26, 3280/1.8=25, 3.6/871=20, 3298/3.1=12...(12) H ALA 117 - HB3 LEU 93 far 0 81 0 - 6.4-12.2 H ALA 117 - HB3 LEU 393 far 0 81 0 - 6.5-13.6 H ALA 61 - HB3 LEU 93 far 0 99 0 - 6.8-16.1 H ALA 61 - HB3 LEU 393 far 0 99 0 - 6.9-12.8 Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 2 out of 6 assignments used, quality = 0.60: QD PHE 92 + HG LEU 93 OK 39 83 50 95 3.4-6.5 4.6/3285=37, 145/1684=32, 3289/2.1=30, 3296/2.1=30...(15) QD PHE 92 + HG LEU 393 OK 34 83 43 97 3.1-8.3 ~164=65, 3289/2.1=31, ~158=31, 3296/2.1=27...(20) H LEU 96 - HG LEU 393 far 12 100 13 - 3.9-14.8 HE22 GLN 59 - HG LEU 93 poor 9 73 28 44 1.7-13.7 3289/2.1=23, 3296/2.1=10, ~3291=9, 1864/4.3=5...(6) HE22 GLN 59 - HG LEU 393 far 0 73 0 - 5.4-10.9 H LEU 96 - HG LEU 93 far 0 100 0 - 5.8-10.0 Violated in 5 structures by 0.32 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 4.65 A increased from 3.72 A): 2 out of 4 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 96 99 98 100 1.6-4.7 765/3.0=81, 3294/2.1=80, 5.2=73, 766/2.1=62...(17) H LEU 93 + HG LEU 393 OK 26 99 28 95 3.5-7.5 3300/2.1=34, 3281/3.0=26, 2.9/874=22, 4.6/3284=20...(22) H LEU 62 - HG LEU 93 far 0 78 0 - 6.5-14.4 H LEU 62 - HG LEU 393 far 0 78 0 - 7.2-12.7 Violated in 1 structures by 0.00 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 5.29 A increased from 4.70 A): 4 out of 7 assignments used, quality = 0.95: H VAL 77 + QG PRO 75 OK 85 90 95 99 3.7-5.1 294/4.8=68, 304/2.2=51, 1017/5.9=47, 7.1=40...(8) H GLY 94 + HG LEU 93 OK 44 73 60 100 3.8-5.9 5.5=90, 1180/2.1=74, 3.6/389=60, 438/5.2=57...(12) H VAL 77 + QG PRO 375 OK 29 90 43 76 2.9-11.3 1737/1731=62, 2763/3146=26, 304/2.2=14 H GLY 94 + HG LEU 393 OK 23 73 38 84 3.5-9.9 3.6/874=22, 1181/3265=21, 1176/3.0=21, 1178/3.0=19...(12) H ALA 61 - HG LEU 93 far 0 95 0 - 6.2-15.9 H ALA 61 - HG LEU 393 far 0 95 0 - 8.7-13.5 H ARG 123 - HG LEU 393 far 0 95 0 - 9.7-19.9 Violated in 0 structures by 0.00 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 12 assignments used, quality = 0.00: HA GLU 114 + QD1 LEU 93 far 16 92 18 - 3.0-9.8 HA GLU 114 + QD1 LEU 393 far 2 92 3 - 4.2-8.0 HD2 PRO 58 + QD1 LEU 93 far 0 97 0 - 5.4-13.2 HA ALA 102 + QD1 LEU 93 far 0 57 0 - 6.8-10.2 HA ALA 102 + QD1 LEU 393 far 0 57 0 - 7.2-12.1 HD2 PRO 58 + QD1 LEU 393 far 0 97 0 - 7.3-11.8 HA GLU 85 + QD1 LEU 93 far 0 60 0 - 8.7-14.1 HA GLU 85 + QD1 LEU 393 far 0 60 0 - 8.7-13.6 HA TYR 52 + QD1 LEU 93 far 0 100 0 - 8.8-14.1 HA TYR 52 + QD1 LEU 393 far 0 100 0 - 9.7-13.0 HA ALA 63 + QD1 LEU 93 far 0 100 0 - 9.8-12.7 HA ALA 63 + QD1 LEU 393 far 0 100 0 - 9.9-13.4 Violated in 11 structures by 0.52 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 1 out of 11 assignments used, quality = 0.34: HD2 PRO 58 + QD2 LEU 93 OK 34 100 48 73 3.3-15.2 ~8258=44, 3.0/3269=31, ~3273=24, 846/3291=6 HA GLU 114 - QD2 LEU 93 far 15 100 15 - 3.5-9.0 HA LEU 96 - QD2 LEU 393 far 0 83 0 - 4.9-13.2 HA GLU 114 - QD2 LEU 393 far 0 100 0 - 5.6-9.2 HA LEU 96 - QD2 LEU 93 far 0 83 0 - 6.0-10.4 HA TYR 52 - QD2 LEU 93 far 0 92 0 - 7.3-16.3 HD2 PRO 58 - QD2 LEU 393 far 0 100 0 - 7.4-10.5 HA GLU 85 - QD2 LEU 93 far 0 95 0 - 8.2-15.6 HA GLU 85 - QD2 LEU 393 far 0 95 0 - 9.0-15.5 HA ALA 63 - QD2 LEU 93 far 0 92 0 - 9.4-14.6 HA TYR 52 - QD2 LEU 393 far 0 92 0 - 9.6-12.9 Violated in 12 structures by 5.76 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.43: QD PHE 92 + QD2 LEU 393 OK 25 96 30 88 3.4-7.3 2.2/164=49, 3284/2.1=22, ~158=21, 3296/2.1=20...(16) QD PHE 92 + QD2 LEU 93 OK 24 96 28 92 2.4-5.3 4.6/3294=36, 3284/2.1=25, 150/2.1=24, 2.2/3290=22...(15) HE22 GLN 59 - QD2 LEU 93 poor 19 90 50 41 1.5-12.0 3353/3318=12, 8260/3269=11, 1.7/3291=8, 3296/2.1=8...(7) H LEU 96 - QD2 LEU 393 far 0 100 0 - 4.1-12.7 HE22 GLN 59 - QD2 LEU 393 far 0 90 0 - 4.5-8.7 H LEU 96 - QD2 LEU 93 far 0 100 0 - 4.8-8.1 Violated in 5 structures by 0.11 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 5.50 A increased from 4.42 A): 2 out of 4 assignments used, quality = 0.93: QE PHE 92 + QD2 LEU 93 OK 85 100 88 98 1.9-5.9 6.4/3294=47, 2.2/3289=35, ~3284=33, 160/7.8=30...(14) QE PHE 92 + QD2 LEU 393 OK 52 100 53 100 1.8-8.6 165/3318=80, 164=60, 158/3.1=57, ~171=41...(16) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.6-13.8 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 5 out of 10 assignments used, quality = 0.89: HE21 GLN 101 + QD2 LEU 93 OK 54 92 83 71 2.0-5.8 455/6.2=30, 455/3.9=25, 1199/3.1=23, 1201/3318=20 H ALA 95 + QD2 LEU 93 OK 34 78 45 97 3.5-6.9 431/1180=69, 439/3294=39, 3241/6.4=35, 7.5=34...(10) HE21 GLN 59 + QD2 LEU 93 OK 32 87 50 73 1.7-11.7 846/3288=47, 1.7/3289=27, ~3296=10, 8.9/3269=9...(7) HE21 GLN 101 + QD2 LEU 393 OK 27 92 48 62 2.4-10.2 1201/3318=48, 1199/3.1=8, ~1205=7, 455/391=6...(6) H ALA 95 + QD2 LEU 393 OK 25 78 38 84 4.2-10.3 ~8171=46, 7.0/3318=40, 439/4.7=16, 431/3292=12...(9) HE21 GLN 59 - QD2 LEU 393 far 2 87 3 - 4.4-9.9 H GLY 57 - QD2 LEU 93 far 0 83 0 - 7.2-18.1 H LEU 122 - QD2 LEU 393 far 0 98 0 - 7.2-16.2 HE21 GLN 64 - QD2 LEU 93 far 0 90 0 - 8.6-17.8 H LEU 122 - QD2 LEU 93 far 0 98 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 5.50 A increased from 4.72 A): 2 out of 7 assignments used, quality = 1.00: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 1.7-5.5 5.0=100 H GLY 94 + QD2 LEU 393 OK 38 99 43 91 4.1-9.0 1181/3318=38, 3280/3.1=28, 1178/3.1=24, 3298/2.1=24...(13) H ALA 117 - QD2 LEU 93 poor 13 81 28 58 5.0-8.6 6.9/3278=26, 7.7/3293=21, 6.2/3253=16, 130/3290=7 H ALA 117 - QD2 LEU 393 poor 10 81 50 26 3.2-10.5 7.7/3293=11, 6.2/3253=8, 3298/2.1=5, 130/3290=4 H ALA 61 - QD2 LEU 93 far 2 99 3 - 5.0-14.1 H ARG 123 - QD2 LEU 393 far 0 76 0 - 7.5-17.3 H ALA 61 - QD2 LEU 393 far 0 99 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.68: H ALA 115 + QD2 LEU 93 OK 55 97 60 96 1.8-6.2 3.0/3278=49, 3698/3266=40, 3299/2.1=38, ~1684=27...(12) H ALA 115 + QD2 LEU 393 OK 29 97 45 67 3.1-6.7 3299/2.1=28, ~1684=18, ~1683=14, 2.9/3253=12...(9) H VAL 104 - QD2 LEU 393 far 0 99 0 - 5.1-12.8 H GLY 121 - QD2 LEU 393 far 0 99 0 - 5.4-14.7 H VAL 104 - QD2 LEU 93 far 0 99 0 - 5.6-8.1 H GLY 121 - QD2 LEU 93 far 0 99 0 - 7.3-11.4 Violated in 4 structures by 0.15 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.28 A increased from 4.03 A): 1 out of 6 assignments used, quality = 0.92: H LEU 93 + QD2 LEU 93 OK 92 100 93 100 1.4-4.4 4.7=77, 765/3.1=71, 766/2.1=59, 422/1180=57...(21) H LEU 93 - QD2 LEU 393 far 5 100 5 - 3.8-7.0 H LEU 62 - QD2 LEU 93 far 0 93 0 - 5.3-12.6 H LEU 62 - QD2 LEU 393 far 0 93 0 - 6.8-10.4 H GLN 64 - QD2 LEU 93 far 0 100 0 - 9.5-14.5 H GLN 64 - QD2 LEU 393 far 0 100 0 - 9.6-13.5 Violated in 4 structures by 0.02 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 4.81 A): 0 out of 4 assignments used, quality = 0.00: H GLN 105 + QD2 LEU 93 poor 20 98 20 - 4.1-6.9 H GLU 60 + QD2 LEU 93 far 2 97 3 - 4.8-14.7 H GLN 105 + QD2 LEU 393 far 0 98 0 - 5.1-11.5 H GLU 60 + QD2 LEU 393 far 0 97 0 - 8.3-12.3 Violated in 15 structures by 0.43 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 3 out of 6 assignments used, quality = 0.99: QD PHE 92 + QD1 LEU 93 OK 92 96 98 98 1.7-4.5 4.6/766=41, 3284/2.1=38, 6.8=36, 3289/2.1=33...(17) QD PHE 92 + QD1 LEU 393 OK 83 96 88 99 2.1-5.5 ~164=71, 3289/2.1=34, ~158=33, 3284/2.1=33...(22) HE22 GLN 59 + QD1 LEU 93 OK 32 90 43 83 2.4-9.9 8254/8258=59, 3289/2.1=25, 8260/3273=21, ~3291=10...(9) H LEU 96 - QD1 LEU 393 far 7 100 8 - 4.4-10.8 HE22 GLN 59 - QD1 LEU 393 far 5 90 5 - 4.5-8.4 H LEU 96 - QD1 LEU 93 far 2 100 3 - 4.9-9.0 Violated in 0 structures by 0.00 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.50 A increased from 5.24 A): 1 out of 4 assignments used, quality = 0.71: HE21 GLN 105 + QD1 LEU 93 OK 71 99 73 99 1.8-6.2 1342/2.1=83, ~1231=68, 1224=49, 1.7/1230=39 HE21 GLN 105 - QD1 LEU 393 lone 7 99 53 12 2.6-8.4 1224=5, 1342/2.1=3, 1.7/1230=3 QD PHE 47 - QD1 LEU 93 far 0 99 0 - 9.8-13.1 QD PHE 47 - QD1 LEU 393 far 0 99 0 - 9.9-12.8 Violated in 3 structures by 0.06 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 5.48 A increased from 4.62 A): 2 out of 8 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 97 99 98 100 3.3-5.5 5.0=100 H GLY 94 + QD1 LEU 393 OK 52 99 55 96 2.4-7.0 438/3300=35, 4.6/395=31, 3280/3.1=28, 3.6/390=28...(17) H ALA 117 - QD1 LEU 93 poor 15 81 45 40 4.2-8.8 7.7/3299=18, 6.2/3252=14, 3292/2.1=6, 130/8.3=5 H ALA 117 - QD1 LEU 393 poor 11 81 50 27 3.6-8.7 7.7/3299=13, 6.2/3252=8, 3292/2.1=5, 6.9/3884=2 H ALA 61 - QD1 LEU 93 far 0 99 0 - 6.2-11.7 H ALA 61 - QD1 LEU 393 far 0 99 0 - 7.1-11.1 H ARG 123 - QD1 LEU 393 far 0 76 0 - 8.4-15.7 H ARG 123 - QD1 LEU 93 far 0 76 0 - 8.9-14.5 Violated in 0 structures by 0.00 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 2 out of 6 assignments used, quality = 0.95: H ALA 115 + QD1 LEU 93 OK 87 100 88 99 1.3-6.8 3293/2.1=53, 542/1265=53, 3865/3876=42, ~3278=35...(18) H ALA 115 + QD1 LEU 393 OK 65 100 85 76 1.7-5.5 3293/2.1=28, ~1684=20, ~1683=16, 1286=14...(11) H VAL 104 - QD1 LEU 393 far 5 90 5 - 4.6-11.2 H VAL 104 - QD1 LEU 93 far 2 90 3 - 4.7-9.6 H GLY 121 - QD1 LEU 393 far 0 90 0 - 5.7-13.4 H GLY 121 - QD1 LEU 93 far 0 90 0 - 6.7-12.6 Violated in 1 structures by 0.00 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 2 out of 6 assignments used, quality = 0.99: H LEU 93 + QD1 LEU 93 OK 97 100 98 100 1.9-4.1 4.7=71, 3294/2.1=70, 765/3.1=68, 2718/2.1=48...(24) H LEU 93 + QD1 LEU 393 OK 69 100 73 95 1.9-5.0 766=31, 4.0/395=23, 3281/3.1=22, 2.9/877=22...(24) H LEU 62 - QD1 LEU 93 far 0 93 0 - 5.7-10.3 H LEU 62 - QD1 LEU 393 far 0 93 0 - 6.0-10.1 H GLN 64 - QD1 LEU 393 far 0 100 0 - 9.0-13.1 H GLN 64 - QD1 LEU 93 far 0 100 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 0 out of 4 assignments used, quality = 0.00: H GLN 105 + QD1 LEU 93 far 5 71 8 - 4.1-8.3 H GLN 105 + QD1 LEU 393 far 5 71 8 - 4.7-9.8 H GLU 60 + QD1 LEU 93 far 0 68 0 - 6.8-12.6 H GLU 60 + QD1 LEU 393 far 0 68 0 - 8.0-12.2 Violated in 18 structures by 0.91 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.51: HE22 GLN 101 + HA2 GLY 94 OK 51 99 53 98 1.7-6.1 1.7/455=60, 456=55, 433/2.9=53, 447/3.4=47...(8) HE22 GLN 105 - HA2 GLY 94 far 11 71 15 - 3.7-10.5 HE22 GLN 101 - HA2 GLY 394 far 5 99 5 - 3.7-10.0 HE22 GLN 105 - HA2 GLY 394 far 0 71 0 - 6.5-12.0 Violated in 8 structures by 0.33 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 2 out of 10 assignments used, quality = 0.96: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.8-3.5 3.4=100 HE21 GLN 101 + HA2 GLY 94 OK 36 99 38 97 2.1-6.3 455=61, 1.7/3302=54, ~3306=39, ~433=30...(12) H ALA 95 - HA2 GLY 394 far 2 93 3 - 3.5-9.0 HE21 GLN 101 - HA2 GLY 394 far 0 99 0 - 4.1-9.8 HE21 GLN 59 - HA2 GLY 394 far 0 97 0 - 4.9-11.7 H GLY 57 - HA2 GLY 94 far 0 96 0 - 5.0-20.9 HE21 GLN 59 - HA2 GLY 94 far 0 97 0 - 5.6-15.1 HE21 GLN 64 - HA2 GLY 94 far 0 73 0 - 7.4-21.4 H GLY 57 - HA2 GLY 394 far 0 96 0 - 7.9-15.6 HE21 GLN 64 - HA2 GLY 394 far 0 73 0 - 8.4-17.5 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 6 assignments used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.6-3.0 2.9=100 H GLY 94 - HA2 GLY 394 far 5 99 5 - 1.6-7.5 H ALA 61 - HA2 GLY 394 far 0 99 0 - 4.7-12.4 H ALA 61 - HA2 GLY 94 far 0 99 0 - 5.8-16.5 H ALA 117 - HA2 GLY 94 far 0 81 0 - 7.6-14.2 H ALA 117 - HA2 GLY 394 far 0 81 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 5.50 A increased from 4.95 A): 1 out of 7 assignments used, quality = 0.89: H LEU 93 + HA2 GLY 94 OK 89 99 90 100 4.9-5.7 422/2.9=98, 5.9=79, 765/5.9=57, 439/3.4=51...(14) H LEU 93 - HA2 GLY 394 far 5 99 5 - 2.2-8.3 H LEU 62 - HA2 GLY 394 far 2 78 3 - 4.9-12.0 H LEU 62 - HA2 GLY 94 far 0 78 0 - 6.8-15.1 H GLN 64 - HA2 GLY 394 far 0 95 0 - 7.8-15.5 H GLN 64 - HA2 GLY 94 far 0 95 0 - 9.0-18.3 HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 9.7-22.9 Violated in 10 structures by 0.03 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.29: HE22 GLN 101 + HA3 GLY 94 OK 29 99 30 98 2.6-7.5 456/1.8=57, 433/2.9=55, ~455=50, 447/3.4=49...(9) HE22 GLN 105 - HA3 GLY 94 far 4 71 5 - 4.6-11.6 HE22 GLN 101 - HA3 GLY 394 far 2 99 3 - 4.2-11.2 HE22 GLN 105 - HA3 GLY 394 far 0 71 0 - 7.4-12.9 Violated in 12 structures by 1.00 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 1 out of 10 assignments used, quality = 0.93: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 2.7-3.5 3.4=100 H ALA 95 - HA3 GLY 394 far 14 93 15 - 2.4-9.8 HE21 GLN 101 - HA3 GLY 94 far 5 99 5 - 2.6-7.7 HE21 GLN 101 - HA3 GLY 394 far 0 99 0 - 4.7-11.0 H GLY 57 - HA3 GLY 94 far 0 96 0 - 5.8-21.8 HE21 GLN 59 - HA3 GLY 394 far 0 97 0 - 5.8-12.3 HE21 GLN 64 - HA3 GLY 94 far 0 73 0 - 6.1-21.6 HE21 GLN 59 - HA3 GLY 94 far 0 97 0 - 6.1-16.2 HE21 GLN 64 - HA3 GLY 394 far 0 73 0 - 7.5-16.9 H GLY 57 - HA3 GLY 394 far 0 96 0 - 8.9-15.5 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 + HA3 GLY 94 OK 93 93 100 100 2.3-2.7 2.9=100 H GLY 94 - HA3 GLY 394 far 7 93 8 - 1.8-8.1 H ALA 61 - HA3 GLY 394 far 0 100 0 - 4.1-12.3 H ALA 61 - HA3 GLY 94 far 0 100 0 - 5.1-16.8 H ALA 117 - HA3 GLY 94 far 0 60 0 - 7.7-14.4 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 5.50 A increased from 4.90 A): 1 out of 7 assignments used, quality = 0.99: H LEU 93 + HA3 GLY 94 OK 99 99 100 100 4.4-5.4 422/2.9=98, 5.9=79, 765/5.9=57, 439/3.4=51...(15) H LEU 93 - HA3 GLY 394 far 5 99 5 - 2.1-8.1 H LEU 62 - HA3 GLY 394 far 2 78 3 - 3.7-11.7 H LEU 62 - HA3 GLY 94 far 0 78 0 - 5.7-15.4 H GLN 64 - HA3 GLY 394 far 0 95 0 - 6.3-14.6 H GLN 64 - HA3 GLY 94 far 0 95 0 - 7.4-18.2 HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 9.4-23.5 Violated in 0 structures by 0.00 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 4.41 A increased from 3.71 A): 3 out of 9 assignments used, quality = 0.72: QB ALA 61 + QB ALA 395 OK 40 65 85 72 2.4-5.1 1667/1723=29, 8146/160=24, 1666/278=19, 1597/1711=17...(7) HG LEU 96 + QB ALA 95 OK 36 99 38 97 3.0-6.3 1185/3.6=70, 2.1/3311=52, ~1113=32, 6.8=28...(10) HG2 GLN 91 + QB ALA 95 OK 27 63 48 91 2.3-6.0 3.5/1720=63, 3.5/1719=42, ~416=29, 6.6/1716=17...(9) QB ALA 61 - QB ALA 95 poor 18 65 50 56 1.5-7.5 6.3/8172=28, 1166/1728=10, 1667/1723=9, 2.9/1725=8...(11) HG2 GLN 91 - QB ALA 395 poor 14 63 45 49 2.8-8.8 8296/8169=13, 5.4/1728=13, 6.6/1716=9, 3.5/1719=8...(9) HG LEU 96 - QB ALA 395 far 0 99 0 - 5.8-9.3 QB ARG 66 - QB ALA 395 far 0 100 0 - 7.7-12.2 QB ARG 66 - QB ALA 95 far 0 100 0 - 8.5-12.4 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 5.38 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QB ALA 95 OK 95 100 95 100 2.6-5.3 252/8175=88, 5.7=85, 1189/3.6=75, 240/8176=74...(18) QD2 LEU 96 - QB ALA 395 poor 20 100 20 - 5.0-7.9 Violated in 0 structures by 0.00 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 96 + HA LEU 96 OK 89 99 90 100 1.8-3.9 3.7=100 QD2 LEU 96 - HA LEU 396 far 0 99 0 - 5.9-9.5 Violated in 4 structures by 0.05 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 QD1 LEU 96 - HG LEU 396 far 0 99 0 - 5.4-8.5 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 96 - QD1 LEU 396 far 0 99 0 - 3.6-7.3 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.85 A increased from 4.57 A): 3 out of 9 assignments used, quality = 0.94: HG3 GLN 101 + HB3 LEU 96 OK 85 100 85 100 1.7-5.8 ~4096=76, 4092/3.1=71, 4090/1.8=70, 1184/3.8=53...(29) HB3 PRO 58 + HB3 LEU 396 OK 50 65 90 85 2.7-5.9 1.8/3333=23, 1747/3.1=22, 3323/3.1=19, ~3324=17...(12) HB2 GLN 101 + HB3 LEU 96 OK 25 98 25 100 3.3-7.3 3506/3.1=68, ~4096=59, 3.0/3335=55, 3507/3.1=53...(28) HB3 PRO 58 - HB3 LEU 96 poor 13 65 20 - 4.0-11.7 HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.2-7.1 HG3 GLN 101 - HB3 LEU 396 far 0 100 0 - 6.1-11.8 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.5-9.5 HB2 GLN 101 - HB3 LEU 396 far 0 98 0 - 8.0-13.5 HB2 GLU 125 - HB3 LEU 96 far 0 97 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 3.21 A increased from 2.85 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 93 - QD1 LEU 396 far 8 85 10 - 2.1-7.2 QD1 LEU 93 - QD1 LEU 96 far 2 85 3 - 2.1-5.6 QG2 ILE 100 - QD1 LEU 96 far 0 90 0 - 3.6-5.2 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 4.1-7.2 QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 5.9-7.5 HB3 LEU 96 - QD1 LEU 396 far 0 100 0 - 5.9-8.1 QG2 ILE 100 - QD1 LEU 396 far 0 90 0 - 6.0-11.1 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 6.2-8.6 QD1 LEU 118 - QD1 LEU 396 far 0 90 0 - 6.6-10.3 QG1 VAL 88 - QD1 LEU 396 far 0 98 0 - 7.1-10.8 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 7.6-10.0 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 = 0.33: QD2 LEU 93 + QD1 LEU 396 OK 33 100 45 73 1.5-8.8 2.1/3265=29, 3.1/3258=22, 4.7/3357=16, 2.1/8292=10...(12) QD2 LEU 93 - QD1 LEU 96 far 7 100 8 - 3.0-6.4 QD1 LEU 89 - QD1 LEU 396 far 0 76 0 - 6.2-12.2 QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 7.4-10.7 Violated in 13 structures by 3.03 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.95: QG1 VAL 119 + QD1 LEU 96 OK 95 100 95 100 1.5-3.2 3951=99, 3952/2.1=63, 3949/2.1=57, 2.1/1754=39...(11) QG1 VAL 119 - QD1 LEU 396 far 5 100 5 - 3.2-8.5 QG2 VAL 88 - QD1 LEU 396 far 0 78 0 - 8.5-11.7 QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 8.5-11.7 Violated in 3 structures by 0.05 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.36 A increased from 4.10 A): 2 out of 6 assignments used, quality = 0.90: QB ALA 115 + QD1 LEU 96 OK 85 98 90 97 2.0-4.7 1679=79, 1688/165=35, 178/182=24, 1681/3591=23...(11) HB3 LEU 93 + QD1 LEU 396 OK 33 65 50 100 1.3-10.3 3.1/3318=83, 1.8/3258=63, 3.0/3265=58, 4.0/3357=43...(14) HB3 LEU 93 - QD1 LEU 96 far 10 65 15 - 3.3-6.9 QB ALA 115 - QD1 LEU 396 far 0 98 0 - 4.9-6.6 HG LEU 62 - QD1 LEU 96 far 0 100 0 - 5.7-12.7 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 6.8-10.6 Violated in 1 structures by 0.01 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 2 out of 12 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-2.6 3.1=100 HG12 ILE 100 + QD1 LEU 96 OK 51 63 83 98 1.7-4.2 2.9/3463=40, ~3472=39, 1.8/3470=32, 3468=28...(19) QB ALA 117 - QD1 LEU 396 far 2 65 3 - 3.0-11.3 HB2 LEU 96 - QD1 LEU 396 far 0 100 0 - 4.8-8.5 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 6.4-8.1 HG12 ILE 100 - QD1 LEU 396 far 0 63 0 - 6.7-10.4 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 7.5-13.5 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 7.5-9.8 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 8.4-11.1 QG ARG 108 - QD1 LEU 396 far 0 81 0 - 8.4-15.4 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 9.3-12.3 HB3 LEU 122 - QD1 LEU 396 far 0 83 0 - 9.4-16.2 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 11 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 5.1-8.1 HG LEU 96 - QD1 LEU 396 far 0 100 0 - 5.4-8.5 QB ALA 61 - QD1 LEU 96 far 0 92 0 - 5.5-10.0 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 6.3-8.5 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 7.5-10.0 HB2 LEU 122 - QD1 LEU 396 far 0 57 0 - 8.2-15.1 HB3 PRO 109 - QD1 LEU 396 far 0 99 0 - 8.6-12.0 HB2 ARG 124 - QD1 LEU 396 far 0 85 0 - 8.7-20.5 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 9.1-14.1 QB ARG 66 - QD1 LEU 396 far 0 89 0 - 9.9-14.4 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 = 0.99: HG3 GLN 101 + QD1 LEU 96 OK 97 100 98 100 1.4-3.8 4092=54, 1.8/3503=49, 4089/3331=47, 3.0/3506=42...(28) HB2 GLN 101 + QD1 LEU 96 OK 44 98 45 100 2.6-4.8 3.0/3331=57, 3506=51, 1.8/4065=45, 3.0/4092=41...(33) HB3 PRO 58 + QD1 LEU 396 OK 41 65 73 87 1.9-4.5 2139/3951=28, 2140/1754=20, 1.8/3324=18, 2175/165=16...(17) HB3 PRO 58 - QD1 LEU 96 far 3 65 5 - 3.8-9.7 HG3 GLN 101 - QD1 LEU 396 far 0 100 0 - 5.0-9.6 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 5.9-6.8 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 6.2-7.6 HB2 GLN 101 - QD1 LEU 396 far 0 98 0 - 6.4-11.2 QG PRO 126 - QD1 LEU 396 far 0 83 0 - 8.5-20.4 HB2 GLU 125 - QD1 LEU 396 far 0 97 0 - 8.7-21.4 HB3 PRO 97 - QD1 LEU 396 far 0 95 0 - 9.3-11.9 QB GLU 99 - QD1 LEU 396 far 0 100 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.43 A increased from 4.17 A): 3 out of 10 assignments used, quality = 0.98: HG2 GLN 101 + QD1 LEU 96 OK 92 99 93 100 1.5-4.8 3503=88, 1.8/4092=72, 4096/3.1=72, 3.8/3331=65...(28) HB2 PRO 58 + QD1 LEU 396 OK 62 71 90 98 2.4-4.7 2133/3951=40, 156/165=35, 3269/3318=30, 2131/1754=28...(20) HB2 PRO 58 + QD1 LEU 96 OK 31 71 50 89 2.8-9.8 2132/8140=44, ~8242=32, 3.0/927=14, 3.9/3358=14...(16) HG2 GLN 101 - QD1 LEU 396 far 0 99 0 - 4.5-11.0 QG GLU 99 - QD1 LEU 96 far 0 57 0 - 4.9-6.2 HG2 GLU 114 - QD1 LEU 396 far 0 78 0 - 6.2-12.0 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 6.5-10.9 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 6.7-16.1 QG GLU 99 - QD1 LEU 396 far 0 57 0 - 8.4-11.6 HG3 GLU 60 - QD1 LEU 396 far 0 93 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.2-4.2 4.8=97, 3327/2.1=91, 241/251=63, ~3413=58...(20) QD ARG 103 - QD1 LEU 96 far 0 97 0 - 6.6-8.7 HD3 PRO 97 - QD1 LEU 396 far 0 100 0 - 7.2-10.3 HB2 PHE 50 - QD1 LEU 396 far 0 68 0 - 7.2-11.2 QD ARG 103 - QD1 LEU 396 far 0 97 0 - 8.1-13.7 QD ARG 124 - QD1 LEU 396 far 0 96 0 - 9.5-20.1 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.2-3.2 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 59 63 95 100 1.6-3.9 2.1/3472=78, 2.9/3464=46, 1.8/3471=36, 3468/2.1=32...(20) HB2 LEU 96 - QD2 LEU 396 far 7 100 8 - 3.6-9.5 QB ALA 117 - QD2 LEU 396 far 2 65 3 - 3.9-11.2 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 6.1-9.0 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 6.8-13.5 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.8-10.0 HG12 ILE 100 - QD2 LEU 396 far 0 63 0 - 7.3-9.7 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 8.5-11.1 QG ARG 108 - QD2 LEU 396 far 0 81 0 - 9.2-17.0 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 = 0.97: HD3 PRO 97 + QD2 LEU 96 OK 97 100 98 100 1.4-4.0 3414=89, 2728/3472=63, 241/252=58, 1.8/3413=57...(20) QD ARG 103 - QD2 LEU 96 far 0 97 0 - 6.1-9.6 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 6.7-11.4 HD3 PRO 97 - QD2 LEU 396 far 0 100 0 - 6.8-9.7 QD ARG 124 - QD2 LEU 396 far 0 96 0 - 9.3-18.3 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 9.7-13.3 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 7 assignments used, quality = 0.98: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.4-3.0 3.0=100 HG12 ILE 100 + HG LEU 96 OK 64 83 78 99 1.6-5.0 ~3472=60, 3468/2.1=56, 3469/2.1=50, ~3470=42...(11) HB2 LEU 96 - HG LEU 396 far 0 95 0 - 5.3-11.4 QB ALA 63 - HG LEU 96 far 0 99 0 - 7.8-16.6 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 8.9-12.9 HG12 ILE 100 - HG LEU 396 far 0 83 0 - 9.2-12.6 QB ALA 63 - HG LEU 396 far 0 99 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 93 - HG LEU 396 far 10 97 10 - 4.0-10.5 QG2 ILE 100 - HG LEU 96 far 4 73 5 - 4.0-6.5 QD1 LEU 93 - HG LEU 96 far 2 97 3 - 3.9-8.5 HB3 LEU 96 - HG LEU 396 far 0 100 0 - 6.4-10.0 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 6.6-10.1 QG1 VAL 88 - HG LEU 396 far 0 89 0 - 7.6-13.5 QD1 LEU 118 - HG LEU 96 far 0 99 0 - 8.0-10.6 QG2 ILE 100 - HG LEU 396 far 0 73 0 - 8.1-13.4 QD2 LEU 118 - HG LEU 396 far 0 98 0 - 8.4-12.2 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 8.9-12.3 QD1 LEU 118 - HG LEU 396 far 0 99 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 2 out of 8 assignments used, quality = 0.43: HA LEU 93 + HG LEU 396 OK 24 98 30 83 3.3-12.0 ~3258=33, ~3357=33, 3274/6.2=27, 3260/2.1=22...(8) HA2 GLY 94 + HG LEU 396 OK 24 100 38 65 1.6-13.6 3340/2.9=30, 461/1185=21, ~1181=13, ~1112=7...(10) HA3 GLY 94 - HG LEU 396 poor 20 65 30 - 2.9-14.8 HA2 GLY 94 - HG LEU 96 far 17 100 18 - 3.3-8.7 HA LEU 93 - HG LEU 96 far 10 98 10 - 3.7-7.7 HA3 GLY 94 - HG LEU 96 far 2 65 3 - 3.6-9.4 HA LEU 62 - HG LEU 96 far 0 83 0 - 8.4-14.7 HA LEU 62 - HG LEU 396 far 0 83 0 - 9.3-13.0 Violated in 12 structures by 3.44 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.4-3.4 3500=90, 3501/3591=57, 2.9/1140=44, 3.0/3506=40...(31) HA GLN 101 - QD1 LEU 396 far 0 100 0 - 5.9-9.3 Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 0 out of 7 assignments used, quality = 0.00: HA2 GLY 94 - QD1 LEU 396 poor 20 100 20 - 2.4-10.0 HA2 GLY 94 - QD1 LEU 96 poor 19 100 28 70 2.1-6.8 3.4/1113=18, 461/1188=16, 3302/1209=15, 2.9/1181=13...(11) HA LEU 93 - QD1 LEU 96 far 17 100 18 - 2.8-5.9 HA LEU 93 - QD1 LEU 396 far 12 100 13 - 3.2-8.2 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 7.8-11.8 HA LEU 62 - QD1 LEU 396 far 0 65 0 - 7.9-10.4 HD3 PRO 126 - QD1 LEU 396 far 0 78 0 - 9.2-21.1 Violated in 5 structures by 0.09 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.50 A increased from 5.15 A): 3 out of 9 assignments used, quality = 0.81: HG2 GLN 101 + HB3 LEU 96 OK 50 99 50 100 3.1-6.4 4096/1.8=99, 3503/3.1=83, ~4092=64, ~4090=63...(24) HB2 PRO 58 + HB3 LEU 396 OK 46 71 68 96 1.9-6.3 ~8178=30, 1.8/3316=29, 3324/3.1=29, ~1747=23...(16) HB2 PRO 58 + HB3 LEU 96 OK 31 71 45 97 3.4-11.7 3.0/8242=86, 8.9/851=20, 3337/1.8=18, ~914=16...(12) QG GLU 99 - HB3 LEU 96 poor 17 57 30 - 4.7-7.6 HG3 GLU 60 - HB3 LEU 96 far 0 93 0 - 5.7-19.8 HG2 GLN 101 - HB3 LEU 396 far 0 99 0 - 5.8-13.5 HG3 GLU 60 - HB3 LEU 396 far 0 93 0 - 8.8-13.3 HG2 GLU 114 - HB3 LEU 96 far 0 78 0 - 8.9-15.7 QG GLU 99 - HB3 LEU 396 far 0 57 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.4-4.1 4.8=100 HD3 PRO 97 - HB3 LEU 396 far 0 100 0 - 8.2-12.4 HB2 PHE 50 - HB3 LEU 396 far 0 68 0 - 8.7-12.4 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.50 A increased from 5.15 A): 1 out of 3 assignments used, quality = 0.78: HA GLN 101 + HB3 LEU 96 OK 78 98 80 100 2.5-5.9 3339/1.8=94, 3331/3.1=91, 3502/3.1=72, 462/3.8=71...(28) HA GLN 101 - HB3 LEU 396 far 0 98 0 - 8.0-11.7 HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 9.6-14.7 Violated in 6 structures by 0.05 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 3 out of 11 assignments used, quality = 0.83: HD2 PRO 97 + HB3 LEU 96 OK 66 68 98 100 2.6-4.9 4.8=100 HD3 PRO 58 + HB3 LEU 96 OK 36 76 50 96 1.5-14.3 8242=73, 843/851=36, ~914=16, 2162/3.8=15...(14) HA3 GLY 94 + HB3 LEU 396 OK 21 100 23 92 3.4-13.5 ~3340=64, ~3368=36, ~3330=28, 3341/2.8=15...(10) HD3 PRO 58 - HB3 LEU 396 far 13 76 18 - 4.2-7.8 HA3 GLY 94 - HB3 LEU 96 far 0 100 0 - 5.2-8.5 HA GLU 113 - HB3 LEU 396 far 0 99 0 - 7.2-16.6 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.8-10.8 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 7.9-15.4 HA LEU 62 - HB3 LEU 396 far 0 97 0 - 7.9-13.1 HA GLU 113 - HB3 LEU 96 far 0 99 0 - 8.4-13.5 HD2 PRO 97 - HB3 LEU 396 far 0 68 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 5.20 A increased from 4.62 A): 3 out of 8 assignments used, quality = 0.94: HG2 GLN 101 + HB2 LEU 96 OK 87 99 88 100 1.9-5.7 3503/3.1=78, 4096=70, 3.8/3509=67, 1.8/4090=65...(27) HB2 PRO 58 + HB2 LEU 96 OK 34 71 50 96 2.9-12.4 ~8242=61, 6.8/863=36, 8.9/849=20, 3.0/914=19...(16) HB2 PRO 58 + HB2 LEU 396 OK 33 71 48 98 3.6-7.1 860/863=66, 3333/1.8=27, 3324/3.1=27, ~8178=27...(16) QG GLU 99 - HB2 LEU 96 poor 11 57 48 42 4.2-7.3 8.0/3509=26, 6.9/3365=21 HG2 GLN 101 - HB2 LEU 396 far 0 99 0 - 6.3-12.2 HG3 GLU 60 - HB2 LEU 96 far 0 93 0 - 6.6-20.6 HG2 GLU 114 - HB2 LEU 96 far 0 78 0 - 8.9-15.5 QG GLU 99 - HB2 LEU 396 far 0 57 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 1.2-4.2 4.8=100 HD3 PRO 97 - HB2 LEU 396 far 0 97 0 - 7.4-12.1 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 7.7-11.8 QD ARG 124 - HB2 LEU 96 far 0 100 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.93: HA GLN 101 + HB2 LEU 96 OK 93 98 95 100 2.2-4.9 3509=97, 3331/3.1=80, 3335/1.8=63, 3502/3.1=56...(30) HA GLN 101 - HB2 LEU 396 far 0 98 0 - 8.8-10.4 Violated in 2 structures by 0.01 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 1 out of 9 assignments used, quality = 0.22: HA2 GLY 94 + HB2 LEU 396 OK 22 65 43 78 3.3-11.4 ~3368=33, 461/4.1=21, 3330/2.9=20, ~1181=14...(12) HA3 GLY 94 - HB2 LEU 396 far 2 100 3 - 4.8-12.4 HA2 GLY 94 - HB2 LEU 96 far 2 65 3 - 4.8-6.2 HA3 GLY 94 - HB2 LEU 96 far 0 100 0 - 5.1-7.7 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 7.8-10.1 HA GLU 113 - HB2 LEU 396 far 0 93 0 - 8.0-16.7 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 9.1-16.0 HA LEU 62 - HB2 LEU 396 far 0 100 0 - 9.4-12.9 HA GLU 113 - HB2 LEU 96 far 0 93 0 - 9.7-13.6 Violated in 14 structures by 3.34 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 2 out of 10 assignments used, quality = 0.88: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.6 3.8=100 HA3 GLY 94 + HA LEU 396 OK 22 97 33 70 3.2-14.5 2.9/3368=32, ~3340=31, ~461=13, 1715/4.8=9...(9) HD3 PRO 58 - HA LEU 96 poor 14 90 23 70 3.4-15.1 8242/3.0=45, 2162/3.0=12, 5.6/3367=8, 1751/3.7=8...(11) HD3 PRO 58 - HA LEU 396 far 7 90 8 - 3.6-7.3 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 5.4-8.2 HA LEU 62 - HA LEU 396 far 0 87 0 - 8.9-12.2 HA LEU 62 - HA LEU 96 far 0 87 0 - 9.0-15.1 HD2 PRO 97 - HA LEU 396 far 0 85 0 - 9.2-11.7 HA GLU 113 - HA LEU 396 far 0 100 0 - 9.4-17.3 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.9-12.2 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 3 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.0-2.9 3.8=100 HD3 PRO 97 - HA LEU 396 far 0 97 0 - 9.5-11.5 QD ARG 103 - HA LEU 96 far 0 85 0 - 9.8-12.5 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 = 0.83: QB TYR 52 + HA LEU 396 OK 83 87 100 96 1.7-4.2 3382/3.8=57, 2060/4.1=52, 2059/4.8=48, 2061/3.8=44...(7) QB TYR 52 - HA LEU 96 far 0 87 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 5.05 A increased from 4.76 A): 1 out of 7 assignments used, quality = 0.96: HG2 PRO 97 + HA LEU 96 OK 96 100 100 96 4.3-4.9 5.7=70, 3411/3.7=55, ~3374=27, 2.3/3345=24...(7) HG2 PRO 58 - HA LEU 96 poor 19 76 30 83 4.1-14.5 ~8242=51, 5.0/3367=16, ~2162=16, ~3336=13...(9) HG2 PRO 58 - HA LEU 396 far 11 76 15 - 4.6-7.9 HB VAL 119 - HA LEU 96 far 0 93 0 - 6.0-8.1 QG GLU 54 - HA LEU 396 far 0 83 0 - 7.1-9.7 HB VAL 119 - HA LEU 396 far 0 93 0 - 8.3-14.4 QG GLU 54 - HA LEU 96 far 0 83 0 - 9.5-17.6 Violated in 0 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 5.18 A increased from 4.60 A): 3 out of 8 assignments used, quality = 0.94: HG3 GLN 101 + HA LEU 96 OK 70 97 73 100 3.6-6.0 4092/3.7=70, ~4096=66, 4090/3.0=62, 4101/3.0=47...(15) HB3 PRO 97 + HA LEU 96 OK 59 63 100 94 4.8-5.0 2.3/3344=65, 6.0=63, ~3374=24, ~3377=18...(7) HB3 PRO 58 + HA LEU 396 OK 51 96 75 71 3.4-5.7 1747/4.1=23, 3316/2.8=20, ~3333=18, 3323/4.1=14...(8) HB2 GLN 101 - HA LEU 96 far 12 99 13 - 3.7-7.4 HB3 PRO 58 - HA LEU 96 far 0 96 0 - 6.4-12.4 HG3 GLN 101 - HA LEU 396 far 0 97 0 - 7.0-12.8 QB GLU 99 - HA LEU 96 far 0 89 0 - 7.8-8.5 HB2 GLN 101 - HA LEU 396 far 0 99 0 - 9.0-14.6 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 = 0.95: QE TYR 52 + QD2 LEU 396 OK 95 100 95 100 1.6-4.5 240=100, 2.2/252=89, 3485/3472=60, 238/1753=48...(18) QE TYR 52 - QD2 LEU 96 far 0 100 0 - 4.4-10.1 Violated in 1 structures by 0.02 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 4.42 A increased from 3.53 A): 3 out of 6 assignments used, quality = 0.94: H LEU 96 + QD2 LEU 96 OK 85 100 85 100 1.3-4.9 1189=98, 1185/2.1=93, 1188/2.1=87, 1186/3.1=74...(19) HE22 GLN 59 + QD2 LEU 396 OK 44 89 58 85 2.5-5.9 627/1315=32, 8254/8178=24, 3976/1753=24, 3972/3949=18...(14) HE22 GLN 59 + QD2 LEU 96 OK 27 89 33 94 2.9-9.6 ~849=43, ~851=38, 3353/2.1=35, 3363/3.1=17...(18) QD PHE 92 - QD2 LEU 96 far 5 95 5 - 3.6-6.7 H LEU 96 - QD2 LEU 396 far 2 100 3 - 4.1-9.6 QD PHE 92 - QD2 LEU 396 far 0 95 0 - 5.1-9.6 Violated in 0 structures by 0.00 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 64 + QD2 LEU 96 far 0 73 0 - 8.1-17.2 HE22 GLN 64 + QD2 LEU 396 far 0 73 0 - 8.9-13.3 Violated in 20 structures by 6.85 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.35: QE PHE 92 + QD2 LEU 96 OK 35 100 35 100 3.2-6.1 167=100, 2.2/183=68, 165/2.1=61, ~182=45...(8) QE PHE 92 - QD2 LEU 396 far 0 100 0 - 4.8-8.0 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 6.1-9.0 QD PHE 50 - QD2 LEU 96 far 0 78 0 - 7.9-10.0 HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 9.1-12.7 Violated in 14 structures by 0.65 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 5.50 A increased from 4.89 A): 7 out of 12 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 77 99 78 100 1.6-6.7 1201/2.1=64, ~1206=62, 1202=58, 3.5/3505=56...(20) H ALA 95 + QD2 LEU 96 OK 64 95 68 100 2.0-6.0 445/1189=80, 1113/2.1=74, 2.9/3311=72, 1112=69...(16) HE21 GLN 59 + QD2 LEU 396 OK 61 98 80 78 2.1-6.2 1.7/3347=28, 848/8178=19, 843/1751=18, ~3353=17...(11) HE21 GLN 59 + QD2 LEU 96 OK 49 98 50 100 2.4-9.6 849/3.1=84, 851/3.1=76, ~3353=35, 3361/2.1=22...(14) HE21 GLN 101 + QD2 LEU 396 OK 47 99 50 95 1.6-10.3 58/240=59, 1202=33, 1201/2.1=26, 1200/3472=22...(16) H ALA 95 + QD2 LEU 396 OK 40 95 48 88 3.4-10.0 ~3340=44, ~3330=29, 1112=25, 1114/2060=22...(13) H GLY 57 + QD2 LEU 396 OK 24 97 30 83 4.5-8.2 400/240=62, 4.8/8181=24, 4.8/931=21, 7.1/8178=18 H GLY 57 - QD2 LEU 96 poor 6 97 23 25 3.3-14.0 4.8/1751=12, 7.6/3352=5, 7.9/8178=4, 3364/3.1=4 H LEU 122 - QD2 LEU 96 far 0 87 0 - 5.7-9.1 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 7.1-15.9 HE21 GLN 64 - QD2 LEU 396 far 0 71 0 - 8.8-12.9 H LEU 122 - QD2 LEU 396 far 0 87 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.50 A increased from 5.26 A): 1 out of 4 assignments used, quality = 0.62: H VAL 119 + QD2 LEU 96 OK 62 99 63 100 3.8-6.5 1315=98, 3969/3949=95, 3.9/1753=82, 1314/2.1=78...(6) H GLN 91 - QD2 LEU 396 far 2 99 3 - 4.8-14.6 H VAL 119 - QD2 LEU 396 far 0 99 0 - 6.4-10.8 H GLN 91 - QD2 LEU 96 far 0 99 0 - 7.2-11.6 Violated in 7 structures by 0.18 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 3 out of 9 assignments used, quality = 0.99: H GLN 101 + QD2 LEU 96 OK 97 99 98 100 2.0-5.2 1140/2.1=92, 1141=91, 3489/3472=76, 2.9/1752=74...(23) H GLN 59 + QD2 LEU 396 OK 63 100 70 89 3.4-6.0 841/1753=55, 3.9/8178=32, 834/8181=23, 133/167=22...(10) H GLN 59 + QD2 LEU 96 OK 33 100 48 70 3.0-10.3 3358/2.1=25, 3365/3.1=18, 3367/3.7=12, 834/8181=12...(10) H ALA 116 - QD2 LEU 96 poor 9 92 25 38 4.4-7.9 964/167=37 H ALA 116 - QD2 LEU 396 far 0 92 0 - 5.8-9.1 H GLN 101 - QD2 LEU 396 far 0 99 0 - 6.6-11.7 H LEU 89 - QD2 LEU 396 far 0 89 0 - 7.2-15.4 H GLY 127 - QD2 LEU 96 far 0 100 0 - 9.6-19.4 H LEU 89 - QD2 LEU 96 far 0 89 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A): 3 out of 9 assignments used, quality = 0.76: HE22 GLN 59 + QD1 LEU 96 OK 45 98 50 92 1.5-10.5 856/8140=49, ~849=29, ~851=26, 3363/3.1=12...(21) H LEU 96 + QD1 LEU 96 OK 43 96 45 100 1.4-4.8 1188=90, 1185/2.1=72, 1189/2.1=53, 1186/3.1=52...(15) HE22 GLN 59 + QD1 LEU 396 OK 22 98 30 74 2.1-6.0 3972/3951=22, 627/1314=21, 3976/1754=20, 3347/2.1=14...(12) QD PHE 92 - QD1 LEU 96 far 2 100 3 - 3.7-5.8 QD PHE 92 - QD1 LEU 396 far 0 100 0 - 4.7-8.1 H LEU 96 - QD1 LEU 396 far 0 96 0 - 5.6-8.2 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 7.1-9.3 H PHE 50 - QD1 LEU 396 far 0 63 0 - 9.2-13.2 HE22 GLN 107 - QD1 LEU 396 far 0 76 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.92 A increased from 4.37 A): 2 out of 4 assignments used, quality = 0.92: QE PHE 92 + QD1 LEU 96 OK 89 97 93 100 2.5-5.2 165=96, 167/2.1=88, 2.2/182=85, ~183=62...(13) QE PHE 92 + QD1 LEU 396 OK 21 97 25 88 3.8-8.2 162/8140=50, 6.4/3357=33, 3290/3318=31, 9.0/3258=16...(12) QD PHE 50 - QD1 LEU 396 far 0 93 0 - 6.2-9.1 QD PHE 50 - QD1 LEU 96 far 0 93 0 - 8.4-11.0 Violated in 1 structures by 0.01 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 5 out of 10 assignments used, quality = 0.98: HE21 GLN 101 + QD1 LEU 96 OK 87 100 88 100 1.5-5.1 1201=67, 3.5/4092=60, 3.5/3503=60, 475/3331=53...(21) HE21 GLN 59 + QD1 LEU 96 OK 50 100 50 100 1.3-10.5 850/8140=76, 849/3.1=70, 851/3.1=61, 1.7/3353=40...(16) H ALA 95 + QD1 LEU 96 OK 45 100 45 100 2.1-5.9 3.4/3332=82, 445/1188=79, 1113=52, 1111/5.7=50...(16) HE21 GLN 101 + QD1 LEU 396 OK 37 100 45 82 1.9-8.3 1201=27, 58/239=22, 1202/2.1=22, 1.7/1209=17...(12) HE21 GLN 59 + QD1 LEU 396 OK 24 100 40 59 2.4-6.7 1.7/3353=19, ~3347=17, 3350/2.1=10, 3291/3318=8...(9) H ALA 95 - QD1 LEU 396 far 7 100 8 - 4.7-8.9 H GLY 57 - QD1 LEU 96 far 0 100 0 - 5.4-15.3 H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.3-8.8 H GLY 57 - QD1 LEU 396 far 0 100 0 - 6.4-9.8 H LEU 122 - QD1 LEU 396 far 0 68 0 - 6.9-15.0 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 5.23 A increased from 4.92 A): 1 out of 6 assignments used, quality = 0.72: H VAL 104 + QD1 LEU 96 OK 72 87 83 100 4.1-5.5 3.2/3591=96, 725=80, 3.0/3590=64, 4.0/3589=62...(8) H ALA 115 - QD1 LEU 96 far 5 100 5 - 4.8-7.9 H GLY 121 - QD1 LEU 396 far 2 87 3 - 4.6-14.4 H GLY 121 - QD1 LEU 96 far 0 87 0 - 5.7-8.5 H ALA 115 - QD1 LEU 396 far 0 100 0 - 6.5-9.5 H VAL 104 - QD1 LEU 396 far 0 87 0 - 7.8-11.1 Violated in 6 structures by 0.11 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 6 assignments used, quality = 0.31: H LEU 93 + QD1 LEU 396 OK 31 97 33 99 3.8-9.4 3294/3318=74, 4.0/3258=58, 5.2/3265=49, ~3330=27...(15) H LEU 93 - QD1 LEU 96 far 17 97 18 - 4.5-6.9 H LEU 62 - QD1 LEU 96 far 0 100 0 - 6.1-11.6 H LEU 62 - QD1 LEU 396 far 0 100 0 - 6.8-9.1 H GLN 64 - QD1 LEU 96 far 0 100 0 - 9.5-14.6 H GLN 64 - QD1 LEU 396 far 0 100 0 - 9.9-12.3 Violated in 17 structures by 2.44 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 3 out of 8 assignments used, quality = 1.00: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 2.4-4.5 1140=99, 2.9/3331=84, 1141/2.1=67, 1134/4062=66...(23) H GLN 59 + QD1 LEU 96 OK 48 100 50 95 1.4-11.0 840/8140=69, 839/1679=40, 167/3353=16, 3365/3.1=14...(17) H GLN 59 + QD1 LEU 396 OK 22 100 28 78 3.5-6.0 841/1754=37, 3352/2.1=20, 3.9/3324=20, 133/165=16...(10) H ALA 116 - QD1 LEU 96 poor 18 92 20 - 3.8-6.2 H ALA 116 - QD1 LEU 396 far 11 92 13 - 4.3-9.0 H GLN 101 - QD1 LEU 396 far 0 99 0 - 7.4-10.6 H LEU 89 - QD1 LEU 396 far 0 89 0 - 8.0-14.3 H LEU 89 - QD1 LEU 96 far 0 89 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.50 A increased from 5.01 A): 2 out of 4 assignments used, quality = 0.89: H GLN 105 + QD1 LEU 96 OK 81 98 83 100 3.9-5.8 1220=97, 3.5/3591=96, 637/725=67, 3.6/3590=64...(6) H GLU 60 + QD1 LEU 96 OK 45 97 50 92 3.3-13.4 863/3.1=83, 6.6/3353=20, 4.7/3358=18, 859/4.8=14...(7) H GLU 60 - QD1 LEU 396 far 0 97 0 - 6.4-9.0 H GLN 105 - QD1 LEU 396 far 0 98 0 - 7.4-11.4 Violated in 5 structures by 0.07 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 4.55 A increased from 3.83 A): 2 out of 7 assignments used, quality = 0.92: H LEU 96 + HG LEU 96 OK 88 96 93 100 1.4-4.5 1185=96, 1188/2.1=85, 1189/2.1=76, 1186/3.0=75...(8) HE22 GLN 59 + HG LEU 96 OK 30 98 33 93 3.4-13.4 ~849=47, ~851=42, 3353/2.1=37, 3363/3.0=18...(10) HE22 GLN 59 - HG LEU 396 poor 18 98 25 74 3.3-8.6 3976/3956=33, 3972/3952=27, 3347/2.1=21, 3353/2.1=18...(8) QD PHE 92 - HG LEU 96 far 2 100 3 - 4.4-7.8 H LEU 96 - HG LEU 396 far 0 96 0 - 5.6-10.8 QD PHE 92 - HG LEU 396 far 0 100 0 - 5.8-9.9 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 4 out of 11 assignments used, quality = 0.86: H ALA 95 + HG LEU 96 OK 45 95 48 100 2.8-7.1 445/1185=84, 1113/2.1=62, ~3332=55, 1112/2.1=45...(8) HE21 GLN 59 + HG LEU 96 OK 43 98 45 98 2.0-13.2 849/3.0=75, 851/3.0=67, ~3353=31, 1.7/3360=19...(9) HE21 GLN 101 + HG LEU 96 OK 41 99 43 97 1.8-7.6 1201/2.1=56, ~1206=53, 1202/2.1=41, ~1209=40...(8) HE21 GLN 101 + HG LEU 396 OK 26 99 35 75 3.5-11.9 1202/2.1=24, 455/3330=23, 1201/2.1=23, ~1209=13...(8) H ALA 95 - HG LEU 396 poor 19 95 20 - 4.3-11.7 HE21 GLN 59 - HG LEU 396 poor 15 98 28 54 3.3-8.2 ~3347=18, ~3353=15, 1.7/3360=12, 3350/2.1=11...(7) H GLY 57 - HG LEU 96 far 0 97 0 - 5.7-18.5 H GLY 57 - HG LEU 396 far 0 97 0 - 6.4-9.9 H LEU 122 - HG LEU 96 far 0 87 0 - 8.0-11.4 HE21 GLN 64 - HG LEU 96 far 0 71 0 - 8.0-20.7 H LEU 122 - HG LEU 396 far 0 87 0 - 9.6-19.1 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 2.1-3.9 3.8=100 HE22 GLN 59 + HB3 LEU 96 OK 36 89 43 97 2.7-13.2 ~849=56, 1.7/851=55, 866/8242=36, 3353/3.1=29...(14) HE22 GLN 59 - HB3 LEU 396 far 7 89 8 - 3.6-7.9 QD PHE 92 - HB3 LEU 96 far 0 95 0 - 4.7-8.1 QD PHE 92 - HB3 LEU 396 far 0 95 0 - 5.7-9.9 H LEU 96 - HB3 LEU 396 far 0 100 0 - 6.1-9.7 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 2.6-3.6 3.8=100 HE22 GLN 59 + HB2 LEU 96 OK 36 89 43 97 2.9-13.9 1.7/849=71, ~851=45, 3353/3.1=27, 6.6/863=23...(14) HE22 GLN 59 - HB2 LEU 396 far 0 89 0 - 5.0-8.8 QD PHE 92 - HB2 LEU 96 far 0 95 0 - 5.5-8.1 QD PHE 92 - HB2 LEU 396 far 0 95 0 - 6.0-10.2 H LEU 96 - HB2 LEU 396 far 0 100 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.43 A increased from 5.11 A): 4 out of 9 assignments used, quality = 0.99: HE21 GLN 101 + HB2 LEU 96 OK 92 100 93 100 2.1-5.2 1.7/1206=77, 3.5/4096=62, 475/3509=57, 1201/3.1=55...(13) H ALA 95 + HB2 LEU 96 OK 72 100 73 100 3.7-6.4 445/3.8=90, 1113/3.1=67, 1111/5.7=65, ~3332=50...(13) HE21 GLN 59 + HB2 LEU 96 OK 50 100 50 100 1.7-14.0 849=98, 851/1.8=91, 6.6/863=41, ~3353=29...(15) HE21 GLN 101 + HB2 LEU 396 OK 36 100 43 86 4.0-9.8 455/3340=48, 1202/3.1=25, 1201/3.1=22, 1198=16...(9) H GLY 57 - HB2 LEU 96 poor 14 100 43 32 4.4-18.9 4.8/914=15, 7.6/3365=10, 7.1/3337=7, 452/3.8=3 HE21 GLN 59 - HB2 LEU 396 far 5 100 5 - 5.2-9.2 H GLY 57 - HB2 LEU 396 far 0 100 0 - 5.9-11.4 H ALA 95 - HB2 LEU 396 far 0 100 0 - 6.2-9.7 H LEU 122 - HB2 LEU 96 far 0 68 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.50 A increased from 5.33 A): 2 out of 6 assignments used, quality = 0.92: H GLN 101 + HB2 LEU 96 OK 86 98 88 100 2.2-5.8 1140/3.1=84, 2.9/3509=83, 1141/3.1=74, ~3331=56...(16) H GLN 59 + HB2 LEU 96 OK 43 90 50 96 1.6-14.4 4.7/863=63, 165/849=56, 3367/3.0=26, 3358/3.1=19...(13) H ALA 116 - HB2 LEU 396 far 0 100 0 - 6.2-13.0 H GLN 59 - HB2 LEU 396 far 0 90 0 - 6.3-8.6 H ALA 116 - HB2 LEU 96 far 0 100 0 - 6.6-9.6 H GLN 101 - HB2 LEU 396 far 0 98 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 1 out of 6 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.6-2.9 3.0=100 HE22 GLN 59 - HA LEU 96 far 0 89 0 - 5.0-13.9 HE22 GLN 59 - HA LEU 396 far 0 89 0 - 5.1-9.1 QD PHE 92 - HA LEU 96 far 0 95 0 - 5.7-8.2 H LEU 96 - HA LEU 396 far 0 100 0 - 6.6-10.6 QD PHE 92 - HA LEU 396 far 0 95 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.50 A increased from 5.32 A): 1 out of 5 assignments used, quality = 0.29: H GLN 101 + HA LEU 96 OK 29 89 33 100 4.6-6.5 1140/3.7=70, 1141/3.7=61, ~3509=49, ~462=48...(11) H GLN 59 - HA LEU 96 poor 18 73 45 53 3.7-14.2 3365/3.0=23, 3358/3.7=12, 5.0/3344=9, 5.6/3341=7...(7) H GLN 59 - HA LEU 396 far 7 73 10 - 5.3-8.4 H ALA 116 - HA LEU 96 far 0 99 0 - 8.0-10.7 H ALA 116 - HA LEU 396 far 0 99 0 - 8.5-13.5 Violated in 16 structures by 0.38 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.32: H GLY 94 + HA LEU 396 OK 32 100 38 87 5.0-12.7 ~3340=52, 1181/4.1=26, 1177/4.8=22, ~461=20...(8) H ALA 61 - HA LEU 96 poor 20 98 20 - 4.7-15.3 H GLY 94 - HA LEU 96 far 0 100 0 - 5.9-7.5 H ALA 61 - HA LEU 396 far 0 98 0 - 7.1-9.8 H ALA 117 - HA LEU 396 far 0 83 0 - 8.4-16.5 Violated in 17 structures by 3.99 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 6 assignments used, quality = 0.00: H LEU 62 + HA LEU 96 far 0 97 0 - 6.4-14.7 H LEU 93 + HA LEU 396 far 0 71 0 - 6.7-13.0 H ALA 102 + HA LEU 96 far 0 65 0 - 6.9-9.5 H LEU 93 + HA LEU 96 far 0 71 0 - 7.7-9.5 H LEU 62 + HA LEU 396 far 0 97 0 - 7.9-10.5 H GLN 64 + HA LEU 96 far 0 83 0 - 9.3-17.9 Violated in 20 structures by 1.10 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3373 from c13no.peaks (3.23, 2.03, 31.19 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 QD ARG 124 - HB3 PRO 97 far 0 97 0 - 8.5-17.2 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 8.5-11.5 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 2 out of 7 assignments used, quality = 0.91: QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.6-2.7 2728=73, 3385/2.3=66, 3412/1.8=52, 2.1/3478=38...(21) HB3 LEU 96 + HD3 PRO 97 OK 67 90 75 99 1.4-4.1 3.1/3327=47, 4.8=43, 3.1/3325=36, 1187/4.8=32...(18) QG2 ILE 100 - HD3 PRO 97 far 12 100 13 - 3.2-5.4 QD1 ILE 100 - HD3 PRO 397 far 0 73 0 - 7.6-12.2 HB3 LEU 96 - HD3 PRO 397 far 0 90 0 - 8.2-12.4 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 8.2-11.5 QG2 ILE 100 - HD3 PRO 397 far 0 100 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 5.16 A increased from 4.35 A): 1 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.4-5.2 ~2728=83, 2.1/2731=77, ~3385=73, 3481=69...(20) QB ALA 63 - HD2 PRO 97 far 0 60 0 - 7.8-18.8 HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 9.1-13.2 Violated in 1 structures by 0.00 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.2-4.2 4.8=100 QD1 LEU 96 - HD3 PRO 397 far 0 100 0 - 7.2-10.3 Violated in 0 structures by 0.00 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 5 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 1.8-3.5 2.1/2728=91, 1.8/3478=63, 3375/1.8=55, ~3385=54...(20) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 1.2-4.2 4.8=75, 3.1/3327=67, 3.1/3325=53, 1186/4.8=48...(17) HB2 LEU 96 - HD3 PRO 397 far 0 65 0 - 7.4-12.1 HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 8.1-11.7 QB ALA 63 - HD3 PRO 97 far 0 78 0 - 8.5-18.4 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 0 out of 6 assignments used, quality = 0.00: HB ILE 100 + HD3 PRO 97 far 10 100 10 - 3.6-5.6 HG2 ARG 123 + HD3 PRO 97 far 0 100 0 - 6.5-9.3 HB3 GLU 53 + HD3 PRO 397 far 0 68 0 - 8.1-10.4 HG2 ARG 103 + HD3 PRO 97 far 0 90 0 - 8.3-10.6 HG2 ARG 123 + HD3 PRO 397 far 0 100 0 - 8.7-20.0 HB3 GLU 53 + HD3 PRO 97 far 0 68 0 - 8.9-20.2 Violated in 20 structures by 0.62 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 1 out of 12 assignments used, quality = 0.92: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.3 2.3=100 QB GLN 59 - HD3 PRO 97 poor 16 71 23 - 3.0-16.0 HB2 GLN 101 - HD3 PRO 97 far 3 63 5 - 3.4-6.5 HB3 PRO 58 - HD3 PRO 397 far 2 97 3 - 3.9-6.3 HB3 PRO 58 - HD3 PRO 97 far 0 97 0 - 7.4-13.1 QB GLN 59 - HD3 PRO 397 far 0 71 0 - 7.5-10.3 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 8.0-8.2 HB2 GLN 101 - HD3 PRO 397 far 0 63 0 - 8.1-16.1 HG3 PRO 98 - HD3 PRO 397 far 0 89 0 - 8.4-19.7 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 8.7-17.8 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 8.9-10.9 QB GLN 105 - HD3 PRO 397 far 0 97 0 - 9.3-17.4 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 8 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 58 - HD3 PRO 397 far 0 81 0 - 4.3-8.1 HB VAL 119 - HD3 PRO 97 far 0 96 0 - 4.7-7.3 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 4.8-14.8 QG GLU 54 - HD3 PRO 397 far 0 87 0 - 5.6-8.7 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 7.8-16.6 HB VAL 119 - HD3 PRO 397 far 0 96 0 - 8.8-14.3 QG GLU 54 - HD3 PRO 97 far 0 87 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.89: QB TYR 52 + HD3 PRO 397 OK 89 89 100 100 3.4-4.8 2.1/241=96, ~40=82, ~243=65, 3.9/228=65...(13) QB TYR 52 - HD3 PRO 97 far 0 89 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.0-2.9 3.8=100 HA LEU 96 - HD3 PRO 397 far 0 99 0 - 9.5-11.5 HA GLU 90 - HD3 PRO 397 far 0 81 0 - 9.5-21.2 Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 97 - HD2 PRO 397 far 0 100 0 - 7.6-15.6 Violated in 0 structures by 0.00 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.70: QD1 ILE 100 + HG2 PRO 97 OK 70 73 95 100 2.3-3.9 2726=54, 2728/2.3=50, 3412/2.3=45, 3405/1.8=41...(21) QG2 ILE 100 - HG2 PRO 97 far 15 100 15 - 2.5-5.3 HB3 LEU 96 - HG2 PRO 97 far 0 90 0 - 4.1-6.7 QD1 ILE 100 - HG2 PRO 397 far 0 73 0 - 9.0-13.4 HB3 LEU 96 - HG2 PRO 397 far 0 90 0 - 9.9-14.9 Violated in 4 structures by 0.03 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 5.01 A increased from 4.00 A): 2 out of 5 assignments used, quality = 0.98: HG12 ILE 100 + HG2 PRO 97 OK 97 99 98 100 2.8-4.9 2.1/3385=98, ~2728=72, 3375/2.3=70, ~3395=59...(21) HB2 LEU 96 + HG2 PRO 97 OK 29 65 45 100 3.9-6.7 3.1/3411=58, 3.0/3344=55, ~3327=52, ~3414=50...(16) HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 7.3-11.9 HB2 LEU 96 - HG2 PRO 397 far 0 65 0 - 8.9-14.4 QB ALA 63 - HG2 PRO 97 far 0 78 0 - 9.3-20.4 Violated in 0 structures by 0.00 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 7 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 QB GLN 59 - HG2 PRO 97 far 0 85 0 - 5.2-17.8 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 6.1-8.8 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 7.0-7.7 HG3 PRO 98 - HG2 PRO 397 far 0 97 0 - 7.1-21.4 QB GLN 59 - HG2 PRO 397 far 0 85 0 - 8.6-12.1 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 7.7-11.1 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 8.3-15.4 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 8 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLU 54 - HB2 PRO 397 far 0 87 0 - 4.4-7.7 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 5.4-17.0 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 6.8-10.4 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 7.2-18.7 QG GLU 54 - HB2 PRO 97 far 0 87 0 - 8.0-21.1 HG2 PRO 58 - HB2 PRO 397 far 0 81 0 - 8.0-12.1 HB2 PRO 126 - HB2 PRO 397 far 0 57 0 - 8.2-33.1 Violated in 0 structures by 0.00 A. Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A): 1 out of 8 assignments used, quality = 1.00: HB3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 99 - HB2 PRO 97 far 0 98 0 - 3.4-3.9 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 4.8-5.6 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 5.2-7.2 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 6.3-18.8 QB GLU 54 - HB2 PRO 397 far 0 85 0 - 6.4-9.0 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 6.4-21.7 HG3 GLN 101 - HB2 PRO 397 far 0 90 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 3392 from c13no.peaks (2.09, 2.58, 31.19 ppm; 2.91 A): 1 out of 8 assignments used, quality = 0.98: HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.3-2.3 2.3=100 HG3 PRO 98 - HB2 PRO 97 far 0 97 0 - 4.3-5.2 QB GLN 59 - HB2 PRO 97 far 0 85 0 - 6.5-19.5 HB3 PRO 58 - HB2 PRO 397 far 0 90 0 - 7.9-10.2 QG PRO 126 - HB2 PRO 397 far 0 76 0 - 8.5-29.7 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 9.3-17.1 HG3 PRO 98 - HB2 PRO 397 far 0 97 0 - 9.5-20.7 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): 0 out of 6 assignments used, quality = 0.00: HB ILE 100 + HB2 PRO 97 far 0 87 0 - 5.6-6.9 HG2 ARG 123 + HB2 PRO 97 far 0 71 0 - 7.4-10.9 HG2 ARG 123 + HB2 PRO 397 far 0 71 0 - 8.5-23.6 HB3 ARG 124 + HB2 PRO 97 far 0 100 0 - 8.7-17.6 HB3 GLU 53 + HB2 PRO 97 far 0 99 0 - 8.7-23.6 HB3 GLU 53 + HB2 PRO 397 far 0 99 0 - 9.4-11.3 Violated in 20 structures by 2.23 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 95 + HB2 PRO 97 far 0 93 0 - 7.4-8.7 QB ALA 95 + HB2 PRO 397 far 0 93 0 - 9.8-12.3 Violated in 20 structures by 3.75 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 100 + HB2 PRO 97 OK 100 100 100 100 3.2-4.4 2.1/2727=67, ~3385=64, 3478/3.0=62, 233/3416=56...(22) Violated in 0 structures by 0.00 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.95 A increased from 4.17 A): 2 out of 7 assignments used, quality = 0.97: QD1 ILE 100 + HB2 PRO 97 OK 92 100 93 100 3.5-5.1 2727=92, 2728/3.0=91, 2.1/3395=80, 2726/2.3=74...(19) QG2 ILE 100 + HB2 PRO 97 OK 55 89 63 100 3.4-5.5 3.2/3395=68, 3.0/2727=63, 4.0/3416=56, ~3385=56...(23) QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 5.2-9.7 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 5.9-11.6 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 6.0-7.6 QD1 ILE 100 - HB2 PRO 397 far 0 100 0 - 7.8-15.3 QG2 ILE 100 - HB2 PRO 397 far 0 89 0 - 9.0-16.3 Violated in 0 structures by 0.00 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 4.0-4.0 3.0=100 QD ARG 124 - HB2 PRO 97 far 0 97 0 - 7.0-16.4 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 4.03 A increased from 3.58 A): 2 out of 9 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 88 90 98 100 3.2-4.0 3.8=100 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 5.4-19.5 HD3 PRO 58 - HB2 PRO 397 far 0 100 0 - 5.5-11.2 HA GLU 54 - HB2 PRO 397 far 0 96 0 - 6.2-8.3 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 6.3-22.2 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 6.9-22.5 QA GLY 128 - HB2 PRO 397 far 0 85 0 - 8.9-33.1 HD3 PRO 98 - HB2 PRO 397 far 0 90 0 - 9.4-19.0 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 3.0-3.0 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 33 90 40 92 3.6-4.1 3.8=90, 465/6.5=14, 6.8/3345=3 HD3 PRO 58 - HB3 PRO 397 far 0 100 0 - 5.3-10.9 HA GLU 54 - HB3 PRO 397 far 0 96 0 - 5.6-7.8 HD3 PRO 58 - HB3 PRO 97 far 0 100 0 - 5.7-18.9 HA GLU 54 - HB3 PRO 97 far 0 96 0 - 6.4-21.6 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 7.7-23.6 HD3 PRO 98 - HB3 PRO 397 far 0 90 0 - 8.5-18.7 HD2 PRO 97 - HB3 PRO 397 far 0 100 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 97 - HB3 PRO 397 far 0 100 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 97 - HG3 PRO 98 far 0 99 0 - 4.3-5.2 HB2 PRO 97 - HG3 PRO 398 far 0 99 0 - 9.5-20.7 Violated in 0 structures by 0.00 A. Peak 3402 from c13no.peaks (3.24, 2.10, 28.28 ppm; 3.75 A): 1 out of 9 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 6.3-13.2 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 6.5-9.6 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 7.4-15.0 QD ARG 124 - HG3 PRO 98 far 0 85 0 - 7.5-20.4 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 8.0-11.6 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 8.0-8.2 QD ARG 103 - HG2 PRO 409 far 0 98 0 - 8.1-19.4 HD3 PRO 97 - HG3 PRO 398 far 0 98 0 - 8.4-19.7 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 97 - HG3 PRO 98 far 0 98 0 - 4.4-4.7 HA PRO 97 - HG3 PRO 397 far 0 100 0 - 9.5-16.7 Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 2 out of 28 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 3.0-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HA GLU 54 - HG3 PRO 98 far 7 93 8 - 1.9-26.7 HD3 PRO 58 - HG3 PRO 397 far 2 100 3 - 3.4-9.0 HD3 PRO 112 - HG2 PRO 409 far 2 93 3 - 3.1-11.5 HA2 GLY 110 - HG2 PRO 409 far 0 99 0 - 3.5-9.9 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 3.7-8.8 HA GLU 113 - HG2 PRO 409 far 0 79 0 - 4.5-13.1 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.6-6.3 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 5.0-17.4 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 5.2-5.6 HA GLU 54 - HG3 PRO 397 far 0 96 0 - 5.5-7.3 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 5.8-26.2 HD3 PRO 58 - HG3 PRO 98 far 0 98 0 - 6.5-23.6 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 6.5-9.9 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.6-9.2 HA VAL 104 - HG2 PRO 409 far 0 76 0 - 6.9-16.0 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 7.0-21.1 QA GLY 128 - HG3 PRO 398 far 0 81 0 - 7.0-36.4 QA GLY 128 - HG2 PRO 109 far 0 83 0 - 7.6-24.8 HD2 PRO 97 - HG3 PRO 398 far 0 99 0 - 7.7-19.9 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.8-8.0 HD2 PRO 126 - HG3 PRO 398 far 0 98 0 - 8.1-36.1 HD3 PRO 98 - HG3 PRO 397 far 0 90 0 - 8.2-18.9 HA GLU 54 - HG3 PRO 97 far 0 96 0 - 8.3-20.4 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 8.8-10.6 QA GLY 128 - HG2 PRO 409 far 0 83 0 - 9.5-29.4 QA GLY 128 - HG3 PRO 397 far 0 85 0 - 10.0-31.4 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.22 A): 3 out of 22 assignments used, quality = 0.87: QD1 ILE 100 + HG3 PRO 97 OK 70 73 98 98 1.7-3.2 3385/1.8=61, 2728/2.3=42, 3412/2.3=37, ~3395=21...(17) QG2 ILE 100 + HG3 PRO 97 OK 39 100 40 97 2.0-4.3 4.0/3418=26, ~3385=26, 1614/2.3=21, ~2728=21...(22) QD2 LEU 118 + HG2 PRO 109 OK 28 95 33 92 1.5-6.1 3689/2.3=28, ~3940=27, 3939/2.3=23, 3685/2.3=20...(16) QD2 LEU 118 - HG2 PRO 409 poor 19 95 20 - 2.3-9.9 QD1 LEU 118 - HG2 PRO 109 poor 17 61 28 - 1.6-5.0 QD1 LEU 118 - HG2 PRO 409 far 2 61 3 - 2.9-10.9 HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 3.7-6.1 QD1 ILE 100 - HG3 PRO 398 far 0 70 0 - 5.9-18.9 QG2 ILE 100 - HG3 PRO 398 far 0 98 0 - 6.7-19.8 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 7.5-8.8 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 7.5-8.7 QD2 LEU 86 - HG2 PRO 409 far 0 92 0 - 8.2-18.4 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.2-10.2 QD1 ILE 100 - HG3 PRO 397 far 0 73 0 - 8.3-13.6 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 8.3-12.6 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 8.6-12.7 QG1 VAL 88 - HG2 PRO 409 far 0 99 0 - 8.8-13.7 QD2 LEU 118 - HG3 PRO 97 far 0 97 0 - 9.1-12.2 HB3 LEU 96 - HG3 PRO 398 far 0 87 0 - 9.3-17.9 QG2 ILE 100 - HG3 PRO 397 far 0 100 0 - 9.4-14.6 HB3 LEU 96 - HG3 PRO 397 far 0 90 0 - 9.9-14.0 QD1 ILE 100 - HG2 PRO 409 far 0 71 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 10 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-2.3 2.3=100 HD3 PRO 58 - HG2 PRO 397 far 2 100 3 - 3.2-9.1 HA GLU 54 - HG2 PRO 397 far 0 85 0 - 4.0-6.1 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 5.6-6.1 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 6.1-17.2 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 6.8-21.9 HD3 PRO 98 - HG2 PRO 397 far 0 76 0 - 6.8-19.6 HA3 GLY 94 - HG2 PRO 397 far 0 73 0 - 7.7-18.7 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 8.6-19.7 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 3.73 A): 0 out of 3 assignments used, quality = 0.00: HD2 PRO 58 + HG2 PRO 397 far 2 68 3 - 3.3-7.6 HA LEU 96 + HG2 PRO 97 far 0 100 0 - 4.3-4.9 HD2 PRO 58 + HG2 PRO 97 far 0 68 0 - 6.6-18.3 Violated in 18 structures by 0.60 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 4.0-4.0 3.8=100 HA PRO 97 - HG2 PRO 397 far 0 100 0 - 8.3-17.3 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 = 0.92: QD2 LEU 96 + HG3 PRO 97 OK 92 99 93 100 2.1-5.7 3327/2.3=93, 3413/2.3=83, 3411/1.8=72, ~3325=57...(15) QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 5.8-9.9 QD2 LEU 96 - HG3 PRO 398 far 0 97 0 - 6.9-16.3 QD2 LEU 96 - HG3 PRO 397 far 0 99 0 - 7.8-11.0 QD2 LEU 96 - HG2 PRO 409 far 0 98 0 - 8.5-14.2 QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 8.6-11.0 Violated in 2 structures by 0.05 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 5.47 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + HG2 PRO 97 OK 92 99 93 100 3.4-6.3 3327/2.3=97, 3413/2.3=90, 3410/1.8=89, 252/243=85...(17) QD2 LEU 96 - HG2 PRO 397 far 0 99 0 - 7.9-11.3 Violated in 4 structures by 0.07 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 2 out of 11 assignments used, quality = 0.88: QD1 ILE 100 + HD2 PRO 97 OK 84 90 93 100 2.7-3.7 2728/1.8=73, 2731=71, 3385/2.3=66, 3486/40=39...(20) HB3 LEU 96 + HD2 PRO 97 OK 27 73 38 99 2.6-4.9 4.8=46, 3.1/3413=39, 3374/1.8=35, 1187/4.8=32...(17) QG2 ILE 100 - HD2 PRO 97 far 0 100 0 - 4.1-6.5 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 6.0-7.3 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 6.5-10.6 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 7.1-12.3 QD1 ILE 100 - HD2 PRO 397 far 0 90 0 - 7.9-12.5 HB3 LEU 96 - HD2 PRO 397 far 0 73 0 - 8.6-13.1 QQG VAL 104 - HD2 PRO 397 far 0 73 0 - 8.8-11.8 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 9.6-13.0 QG2 ILE 100 - HD2 PRO 397 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.67 A increased from 4.15 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + HD2 PRO 97 OK 94 99 95 100 2.5-4.9 3327/1.8=92, 4.8=90, 252/40=81, 3410/2.3=64...(17) QD2 LEU 96 - HD2 PRO 397 far 0 99 0 - 7.2-10.3 Violated in 4 structures by 0.02 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HD3 PRO 97 OK 97 100 98 100 1.4-4.0 3327=100, 3472/2728=65, 252/241=63, 3413/1.8=59...(19) QD2 LEU 96 - HD3 PRO 397 far 0 100 0 - 6.8-9.7 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 = 0.93: QD1 LEU 96 + HD2 PRO 97 OK 93 96 98 100 4.5-5.3 4.8=100 QD1 LEU 96 - HD2 PRO 397 far 0 96 0 - 7.9-10.7 Violated in 1 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 2.9-3.9 3418/2.3=83, 246=75, 3419/2.3=69, 233/3395=63...(13) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 2 assignments used, quality = 0.00: H GLU 125 + HB2 PRO 97 far 0 100 0 - 7.3-16.4 H GLU 125 + HB2 PRO 397 far 0 100 0 - 8.7-28.4 Violated in 20 structures by 7.76 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.99: H ILE 100 + HG3 PRO 97 OK 99 100 100 99 2.1-3.1 246/2.3=75, 3419/1.8=58, 3435/5.6=33, 4.9/3405=27...(11) H ILE 100 - HG3 PRO 98 far 0 98 0 - 6.2-7.0 H ARG 103 - HG3 PRO 97 far 0 99 0 - 6.4-7.8 H ARG 103 - HG3 PRO 98 far 0 96 0 - 7.8-10.1 H ARG 103 - HG2 PRO 109 far 0 97 0 - 8.3-12.5 Violated in 0 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 3.8-4.7 3418/1.8=93, 246/2.3=86, 4.9/3385=66, 3492/3386=48...(11) H ARG 103 - HG2 PRO 97 far 0 93 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HD3 PRO 397 OK 96 96 100 100 2.0-3.5 2.2/241=98, 228=91, 3423/1.8=89, ~40=86...(15) QE TYR 52 - HD3 PRO 97 far 0 96 0 - 7.0-13.3 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 397 OK 92 92 100 100 2.5-3.7 40/1.8=92, 241=91, 243/2.3=81, 2.2/228=81...(17) QD TYR 52 - HD3 PRO 97 far 0 92 0 - 8.0-12.5 Violated in 0 structures by 0.00 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 1 out of 8 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.4-4.8 4.8=100 HE22 GLN 59 - HD3 PRO 397 far 5 100 5 - 4.9-9.5 HE22 GLN 59 - HD3 PRO 97 far 0 100 0 - 5.7-14.4 HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 6.2-11.8 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 7.2-9.4 H LEU 96 - HD3 PRO 397 far 0 81 0 - 7.3-12.2 HZ PHE 92 - HD3 PRO 397 far 0 78 0 - 8.5-14.0 QD PHE 92 - HD3 PRO 397 far 0 100 0 - 9.0-12.7 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 397 OK 87 87 100 100 2.0-3.3 2.2/40=98, 228/1.8=79, ~241=70, ~243=59...(17) QE TYR 52 - HD2 PRO 97 far 0 87 0 - 6.9-13.5 Violated in 0 structures by 0.00 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.81: QD TYR 52 + HD2 PRO 397 OK 81 81 100 100 1.6-2.9 40=81, 241/1.8=79, 2.2/3423=74, 243/2.3=72...(17) QD TYR 52 - HD2 PRO 97 far 0 81 0 - 7.8-12.4 Violated in 0 structures by 0.00 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 1 out of 6 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.0-5.1 4.8=100 HE22 GLN 59 - HD2 PRO 397 far 0 95 0 - 6.1-10.3 H LEU 96 - HD2 PRO 397 far 0 99 0 - 7.0-12.7 HE22 GLN 59 - HD2 PRO 97 far 0 95 0 - 7.0-15.1 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 7.3-10.3 QD PHE 92 - HD2 PRO 397 far 0 98 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.07 A): 0 out of 9 assignments used, quality = 0.00: H GLY 57 + HD2 PRO 97 far 12 96 13 - 3.8-18.9 H GLY 57 + HD2 PRO 397 far 0 96 0 - 5.2-7.6 HE21 GLN 101 + HD2 PRO 397 far 0 99 0 - 5.3-14.6 HE21 GLN 101 + HD2 PRO 97 far 0 99 0 - 5.7-9.5 HE21 GLN 59 + HD2 PRO 397 far 0 97 0 - 5.7-10.4 HE21 GLN 59 + HD2 PRO 97 far 0 97 0 - 6.0-15.1 H ALA 95 + HD2 PRO 97 far 0 93 0 - 6.6-7.7 H ALA 95 + HD2 PRO 397 far 0 93 0 - 6.9-13.5 HE21 GLN 64 + HD2 PRO 97 far 0 73 0 - 8.1-22.1 Violated in 12 structures by 0.38 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 397 OK 99 99 100 100 2.0-3.3 2.2/243=94, 228/2.3=88, ~40=74, ~241=67...(14) QE TYR 52 - HG2 PRO 97 far 0 99 0 - 8.2-14.5 Violated in 0 structures by 0.00 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 6 assignments used, quality = 0.00: H LEU 96 + HG2 PRO 97 far 0 92 0 - 6.2-7.1 HE22 GLN 59 + HG2 PRO 397 far 0 99 0 - 7.0-11.7 HE22 GLN 59 + HG2 PRO 97 far 0 99 0 - 8.4-16.5 HZ PHE 92 + HG2 PRO 97 far 0 63 0 - 8.4-14.5 H LEU 96 + HG2 PRO 397 far 0 92 0 - 8.5-14.7 QD PHE 92 + HG2 PRO 97 far 0 100 0 - 9.2-11.9 Violated in 20 structures by 1.54 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.85: QD TYR 52 + HG3 PRO 397 OK 85 85 100 100 3.9-5.0 40/2.3=84, 243/1.8=83, 241/2.3=81, ~228=61...(17) QD TYR 52 - HG3 PRO 98 far 0 81 0 - 6.5-19.4 QD TYR 52 - HG3 PRO 398 far 0 81 0 - 7.9-9.3 QD TYR 52 - HG3 PRO 97 far 0 85 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 5.50 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.78: HA GLN 101 + HA PRO 98 OK 78 89 88 100 4.1-5.7 2.9/469=93, 3.8/4094=77, 3.6/3437=75, 5.0/3448=51...(12) Violated in 3 structures by 0.01 A. Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 97 + HA PRO 98 OK 99 99 100 100 4.4-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.91: H ILE 100 + HA PRO 98 OK 91 99 93 100 3.8-5.0 454/469=80, 224/3.6=75, 3453/5.4=48, 246/5.0=48...(18) H ARG 103 - HA PRO 98 poor 19 95 20 - 4.1-6.8 H ILE 100 - HA PRO 398 far 0 99 0 - 9.2-19.4 Violated in 3 structures by 0.01 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 0 out of 8 assignments used, quality = 0.00: H GLY 57 + HA PRO 98 far 7 95 8 - 4.5-24.8 HE21 GLN 101 + HA PRO 98 far 2 99 3 - 4.3-8.1 H LEU 122 + HA PRO 398 far 0 90 0 - 6.7-24.6 HE21 GLN 59 + HA PRO 98 far 0 97 0 - 7.2-19.7 H ALA 95 + HA PRO 98 far 0 92 0 - 8.3-10.6 H LEU 122 + HA PRO 98 far 0 90 0 - 8.8-13.4 HE21 GLN 101 + HA PRO 398 far 0 99 0 - 9.2-13.7 HE21 GLN 59 + HA PRO 398 far 0 97 0 - 9.8-14.9 Violated in 16 structures by 1.15 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.93: H ALA 102 + HA PRO 98 OK 93 93 100 100 1.9-4.7 467/469=69, 2.9/3448=54, 3.6/3433=48, ~1796=47...(12) H GLY 106 - HA PRO 98 far 0 60 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.90: H GLN 101 + HA PRO 98 OK 90 100 90 100 3.0-4.2 469=100, 454/3435=47, 467/3437=42, 453/3.6=42...(17) H GLN 59 - HA PRO 98 far 0 98 0 - 7.6-20.2 H GLY 127 - HA PRO 98 far 0 98 0 - 9.3-23.0 H GLY 127 - HA PRO 398 far 0 98 0 - 9.4-33.9 H GLN 101 - HA PRO 398 far 0 100 0 - 9.8-17.5 H ALA 116 - HA PRO 398 far 0 99 0 - 9.8-18.5 Violated in 2 structures by 0.01 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3440 from c13no.peaks (9.56, 2.40, 32.61 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.95: H GLU 99 + HB2 PRO 98 OK 95 95 100 100 3.1-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 4.0-4.5 3.9=100 H GLU 99 - HB VAL 104 far 0 65 0 - 8.4-10.8 H GLU 99 - HB3 PRO 398 far 0 95 0 - 9.8-21.0 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 5.50 A increased from 4.88 A): 1 out of 5 assignments used, quality = 0.29: H ARG 103 + HB VAL 104 OK 29 65 45 100 4.7-6.2 486/4.0=91, 3583/1.9=76, 3572/3.0=70, 495/4.4=67...(15) H ILE 100 - HB3 PRO 98 far 0 99 0 - 5.7-6.6 H ILE 100 - HB VAL 104 far 0 71 0 - 6.1-8.4 H ARG 103 - HB3 PRO 98 far 0 95 0 - 6.1-8.9 H ILE 100 - HB3 PRO 398 far 0 99 0 - 8.5-21.1 Violated in 11 structures by 0.16 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 2 assignments used, quality = 0.00: H LEU 96 + HB2 PRO 98 far 0 73 0 - 9.1-10.5 HE22 GLN 59 + HB2 PRO 98 far 0 100 0 - 9.7-22.2 Violated in 20 structures by 4.43 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.94: H GLU 99 + HD2 PRO 98 OK 94 95 100 100 2.6-3.0 1190/2.5=88, 5.6=88, 465/1.8=86, 1192/8.2=26 Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.94: H GLU 99 + HD3 PRO 98 OK 94 95 100 100 3.8-4.0 5.6=95, 1190/2.5=90, 3444/1.8=85, 1192/8.2=28...(6) H GLU 99 - HD2 PRO 426 far 0 86 0 - 7.7-32.6 H GLU 99 - HD2 PRO 126 far 0 86 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.2-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 3447 from c13no.peaks (4.76, 3.83, 50.93 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD3 PRO 98 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 5.43 A increased from 4.83 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 102 + HA PRO 98 OK 100 100 100 100 1.9-5.2 1796/2.3=95, 2.9/3437=81, 1793/469=63, 5.0/3433=50...(8) QB ALA 55 - HA PRO 98 far 0 98 0 - 5.9-25.0 Violated in 0 structures by 0.00 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 0 out of 8 assignments used, quality = 0.00: HB3 LEU 96 + HA PRO 98 far 0 100 0 - 5.5-7.8 QG2 ILE 100 + HA PRO 398 far 0 76 0 - 5.7-18.3 QG2 ILE 100 + HA PRO 98 far 0 76 0 - 6.0-6.8 HB3 LEU 96 + HA PRO 398 far 0 100 0 - 7.6-15.7 QD1 LEU 93 + HA PRO 398 far 0 96 0 - 7.7-13.5 QD1 LEU 93 + HA PRO 98 far 0 96 0 - 8.7-11.7 QD2 LEU 118 + HA PRO 398 far 0 99 0 - 9.4-15.3 QD2 LEU 118 + HA PRO 98 far 0 99 0 - 9.4-12.3 Violated in 20 structures by 0.90 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 1.7-1.9 243=88, 3453/2.1=76, 3.6/416=66, 1674/1613=51...(18) H ARG 103 - QG GLU 99 far 0 87 0 - 5.5-6.4 QE PHE 47 - HG3 GLU 60 far 0 89 0 - 8.2-14.2 QE PHE 47 - HG3 GLU 360 far 0 89 0 - 9.0-16.6 H GLU 67 - HG3 GLU 360 far 0 81 0 - 9.9-16.4 H GLU 67 - HG3 GLU 60 far 0 81 0 - 10.0-14.7 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.6-2.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.4-2.8 3.2=100 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 2.9-3.4 4.0=85, 243/2.1=76, 224/3.2=57, 1674/1612=42...(16) H ARG 103 - QB GLU 99 far 0 99 0 - 5.1-6.3 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 18 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 far 0 95 0 - 3.2-3.6 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 4.1-15.0 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 4.7-5.6 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 5.3-7.1 HB3 PRO 58 - HG3 GLU 360 far 0 53 0 - 5.9-16.6 QG PRO 126 - QG GLU 399 far 0 83 0 - 6.5-25.7 HB3 PRO 97 - HG3 GLU 60 far 0 81 0 - 6.8-24.0 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 7.3-9.5 QG PRO 126 - HG3 GLU 360 far 0 69 0 - 7.4-24.9 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 7.9-9.3 HG3 GLN 101 - QG GLU 399 far 0 100 0 - 7.9-15.5 QG PRO 126 - QG GLU 99 far 0 83 0 - 8.3-15.3 HB2 GLN 101 - QG GLU 399 far 0 98 0 - 8.3-17.1 HG3 GLN 101 - HG3 GLU 60 far 0 89 0 - 9.1-21.5 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 9.2-15.0 HB2 GLU 125 - QG GLU 399 far 0 97 0 - 9.3-26.3 HB2 GLU 125 - HG3 GLU 360 far 0 84 0 - 9.8-26.1 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 4.23 A increased from 3.98 A): 1 out of 10 assignments used, quality = 0.56: HB2 ARG 103 + HA ILE 100 OK 56 60 95 97 2.1-4.3 2.9/3548=59, 2.9/3549=58, 4.7/737=40, 3.3/3461=39...(12) HB VAL 104 - HA ILE 100 far 2 100 3 - 4.2-6.4 QB ARG 123 - HA ILE 100 far 2 99 3 - 4.0-9.1 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.6-6.6 HB3 PRO 126 - HA ILE 400 far 0 92 0 - 6.6-29.4 HB3 GLN 101 - HA ILE 400 far 0 90 0 - 7.4-17.8 QB ARG 123 - HA ILE 400 far 0 99 0 - 7.8-20.7 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.9-8.8 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 8.4-17.3 HB3 PRO 98 - HA ILE 400 far 0 78 0 - 8.8-22.3 Violated in 3 structures by 0.03 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 0 out of 10 assignments used, quality = 0.00: HG3 GLN 101 + HB ILE 100 far 0 96 0 - 4.1-7.2 HB2 GLN 101 + HB ILE 100 far 0 90 0 - 4.7-6.5 QB GLU 99 + HB ILE 100 far 0 100 0 - 5.3-5.8 HG3 GLN 101 + HB ILE 400 far 0 96 0 - 5.6-16.7 HB3 PRO 97 + HB ILE 100 far 0 99 0 - 6.4-7.9 HB2 GLN 101 + HB ILE 400 far 0 90 0 - 6.9-17.8 QB GLU 54 + HB ILE 400 far 0 76 0 - 8.3-11.1 HB2 GLU 125 + HB ILE 100 far 0 87 0 - 8.5-14.0 QG PRO 126 + HB ILE 400 far 0 65 0 - 9.3-25.3 HB2 GLU 125 + HB ILE 400 far 0 87 0 - 10.0-25.3 Violated in 20 structures by 0.92 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.72: QG GLU 99 + HB ILE 100 OK 72 73 98 100 4.0-4.5 1613/2.1=79, 3477/2.9=70, 3475/2.9=67, ~1612=63...(12) QG GLU 125 - HB ILE 100 far 0 97 0 - 7.7-13.1 QB GLN 107 - HB ILE 100 far 0 92 0 - 8.4-11.6 QG GLU 125 - HB ILE 400 far 0 97 0 - 8.4-24.1 Violated in 0 structures by 0.00 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 0 out of 1 assignment used, quality = 0.00: HB2 PRO 97 + HB ILE 100 far 0 99 0 - 5.6-6.9 Violated in 20 structures by 1.27 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 5.42 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.95: HD3 PRO 97 + HB ILE 100 OK 95 100 95 100 3.6-5.6 2728/631=94, 3478/2.9=79, 3327/3464=71, 1614/2.1=66...(19) QD ARG 103 - HB ILE 100 far 5 96 5 - 3.9-7.6 QD ARG 124 - HB ILE 100 far 0 97 0 - 8.3-13.0 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 3.8-4.8 2.9/1136=91, 3331/3463=76, 6.1=71, ~1677=62...(19) HA GLN 101 - HB ILE 400 far 0 100 0 - 7.2-15.9 Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 5.50 A increased from 4.58 A): 1 out of 3 assignments used, quality = 0.90: QD ARG 103 + HA ILE 100 OK 90 97 93 100 2.2-5.7 2.5/3549=91, 2.5/3548=90, 3.3/3455=85, 3561/737=55...(13) HD3 PRO 97 - HA ILE 100 far 4 87 5 - 5.5-7.1 HD2 ARG 108 - HA ILE 400 far 0 89 0 - 9.6-25.9 Violated in 6 structures by 0.04 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 96 + HB ILE 100 OK 87 100 88 100 2.4-4.4 2.1/3464=71, 3468/2.9=61, 1140/1136=52, 3470/2.9=51...(18) QD1 LEU 96 - HB ILE 400 far 0 100 0 - 6.2-11.5 Violated in 7 structures by 0.14 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 2.4-5.9 3472/631=82, 2.1/3463=77, 3469/2.9=58, 3471/2.9=52...(17) QD2 LEU 96 - HB ILE 400 far 0 100 0 - 7.4-11.3 Violated in 2 structures by 0.07 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 + QG2 ILE 100 far 0 100 0 - 3.6-5.7 QD2 LEU 96 + QG2 ILE 400 far 0 100 0 - 6.4-10.6 Violated in 20 structures by 0.81 A. Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 1 out of 8 assignments used, quality = 0.78: 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 17 87 20 - 2.0-5.2 QG2 ILE 100 - HG12 ILE 100 far 2 100 3 - 2.1-3.2 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 6.5-9.9 QD1 ILE 100 - HG12 ILE 400 far 0 78 0 - 8.0-12.5 HB3 LEU 96 - HG12 ILE 400 far 0 87 0 - 8.5-12.3 QG2 ILE 100 - HG12 ILE 400 far 0 100 0 - 9.1-13.2 QD2 LEU 118 - HG12 ILE 400 far 0 95 0 - 9.2-12.9 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 = 0.97: QD1 LEU 96 + HG12 ILE 100 OK 97 100 98 100 1.7-4.2 3463/2.9=69, 2.1/3469=67, ~3472=66, 3470/1.8=65...(24) QD1 LEU 96 - HG12 ILE 400 far 0 100 0 - 6.7-10.4 Violated in 0 structures by 0.00 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 1.6-3.9 3472/2.1=99, 2.1/3468=84, 3464/2.9=75, 3471/1.8=72...(23) QD2 LEU 96 - HG12 ILE 400 far 0 100 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 96 + HG13 ILE 100 OK 90 100 90 100 2.9-5.5 3468/1.8=92, 3463/2.9=81, ~3472=79, 2.1/3471=75...(19) QD1 LEU 96 - HG13 ILE 400 far 0 100 0 - 7.4-11.4 Violated in 4 structures by 0.04 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 1.8-4.5 3472/2.1=100, 3469/1.8=89, 3464/2.9=82, 2.1/3470=81...(18) QD2 LEU 96 - HG13 ILE 400 far 0 100 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + QD1 ILE 100 OK 94 100 95 99 1.5-3.6 3327/2728=39, 240/8114=37, 3464/631=34, 8183/8115=32...(23) QD2 LEU 96 - QD1 ILE 400 far 0 100 0 - 5.0-9.0 Violated in 1 structures by 0.01 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 5.1-9.3 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 4.86 A increased from 3.89 A): 4 out of 10 assignments used, quality = 0.99: QB GLU 99 + HG13 ILE 100 OK 88 97 90 100 3.3-5.2 2.1/3475=83, 3453/233=74, ~3477=64, ~2230=64...(14) HB3 PRO 97 + HG13 ILE 100 OK 60 81 75 100 4.4-5.2 1.8/3395=82, ~3385=66, 3.0/3478=65, ~2728=58...(21) HB2 GLN 101 + HG13 ILE 100 OK 60 100 60 99 3.8-6.1 1134/3491=66, 3532/233=51, 3506/3470=46, 6.1/2734=41...(13) HG3 GLN 101 + HG13 ILE 100 OK 36 100 38 96 2.9-6.7 4105/3491=49, 4092/3470=38, 6.9/2734=32, 4089/7.1=31...(11) HB3 PRO 58 - HG13 ILE 400 far 0 85 0 - 5.8-8.4 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 6.4-15.8 HG3 GLN 101 - HG13 ILE 400 far 0 100 0 - 6.6-16.5 HB2 GLN 101 - HG13 ILE 400 far 0 100 0 - 7.8-18.0 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 8.1-14.3 QG PRO 126 - HG13 ILE 400 far 0 96 0 - 8.4-26.8 Violated in 0 structures by 0.00 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 1.8-3.3 3477/1.8=82, 1613/3.2=68, 3457/2.9=60, 4.7/233=54...(14) QG GLU 125 - HG13 ILE 100 far 0 89 0 - 6.6-15.1 HB2 PRO 126 - HG13 ILE 400 far 0 98 0 - 8.6-30.1 QG GLU 125 - HG13 ILE 400 far 0 89 0 - 9.6-25.1 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 0 out of 10 assignments used, quality = 0.00: HB2 GLN 101 + HG12 ILE 100 far 10 99 10 - 3.3-5.2 HG3 GLN 101 + HG12 ILE 100 far 10 97 10 - 2.4-5.9 QB GLU 99 + HG12 ILE 100 far 0 89 0 - 4.1-6.2 HB3 PRO 58 + HG12 ILE 400 far 0 96 0 - 4.4-7.2 HB3 PRO 97 + HG12 ILE 100 far 0 63 0 - 4.6-6.3 HG3 GLN 101 + HG12 ILE 400 far 0 97 0 - 6.8-14.8 HB3 PRO 58 + HG12 ILE 100 far 0 96 0 - 7.3-13.4 HB2 GLU 125 + HG12 ILE 100 far 0 100 0 - 8.0-16.2 HB2 GLN 101 + HG12 ILE 400 far 0 99 0 - 8.1-16.7 QG PRO 126 + HG12 ILE 400 far 0 100 0 - 9.3-26.2 Violated in 16 structures by 0.21 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.35 A increased from 4.09 A): 1 out of 5 assignments used, quality = 0.82: QG GLU 99 + HG12 ILE 100 OK 82 89 93 100 2.3-4.6 3475/1.8=74, 1613/3.2=65, 3457/2.9=57, 4.7/237=50...(11) QG GLU 125 - HG12 ILE 100 far 0 89 0 - 8.0-15.1 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 9.3-12.8 QG GLU 125 - HG12 ILE 400 far 0 89 0 - 9.5-24.5 HB2 PRO 126 - HG12 ILE 400 far 0 98 0 - 9.8-29.3 Violated in 3 structures by 0.02 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 1.8-4.6 2728/2.1=97, 3.0/3395=69, ~3385=68, 3459/2.9=59...(20) QD ARG 103 - HG13 ILE 100 far 2 96 3 - 5.0-8.6 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 7.1-14.5 Violated in 0 structures by 0.00 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 7 assignments used, quality = 0.00: HD3 PRO 58 + HG13 ILE 400 poor 13 63 20 - 4.2-8.3 HD3 PRO 58 + HG13 ILE 100 far 0 63 0 - 4.7-16.3 HA2 GLY 94 + HG13 ILE 400 far 0 57 0 - 5.5-17.7 HA2 GLY 94 + HG13 ILE 100 far 0 57 0 - 6.8-13.3 HA3 GLY 94 + HG13 ILE 400 far 0 100 0 - 6.9-18.8 HA3 GLY 94 + HG13 ILE 100 far 0 100 0 - 7.0-14.3 HA VAL 104 + HG13 ILE 100 far 0 97 0 - 7.0-9.1 Violated in 14 structures by 0.50 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 5.15 A increased from 4.57 A): 2 out of 12 assignments used, quality = 0.99: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 3.4-5.2 3375=97, ~2728=83, 2731/2.1=75, ~3385=73...(20) HD3 PRO 58 + HG12 ILE 400 OK 40 99 43 96 3.5-7.8 ~8117=69, ~8116=69, 2160/234=33, 2731/2.1=21...(6) HD3 PRO 58 - HG12 ILE 100 poor 20 99 20 - 4.2-15.6 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 5.3-12.6 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 5.6-8.6 HD3 PRO 98 - HG12 ILE 100 far 0 68 0 - 6.3-7.9 HA3 GLY 94 - HG12 ILE 400 far 0 81 0 - 6.5-17.1 HA GLU 54 - HG12 ILE 400 far 0 78 0 - 6.8-9.4 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 8.5-20.5 HD3 PRO 98 - HG12 ILE 400 far 0 68 0 - 8.6-19.0 HA GLU 113 - HG12 ILE 400 far 0 97 0 - 9.3-17.5 HA GLU 54 - HG12 ILE 100 far 0 78 0 - 9.6-19.9 Violated in 0 structures by 0.00 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 4.15 A increased from 3.91 A): 1 out of 2 assignments used, quality = 0.93: HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 3.5-4.1 3.9=100 HA GLU 90 - HG12 ILE 400 far 0 95 0 - 8.9-21.8 Violated in 0 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 0 out of 11 assignments used, quality = 0.00: HA VAL 104 + HB ILE 100 far 7 96 8 - 4.4-7.3 HD3 PRO 58 + HB ILE 400 far 0 99 0 - 4.9-7.7 HD2 PRO 97 + HB ILE 100 far 0 98 0 - 5.3-7.2 HD3 PRO 58 + HB ILE 100 far 0 99 0 - 5.5-15.7 HA3 GLY 94 + HB ILE 100 far 0 81 0 - 6.5-14.1 HA GLU 54 + HB ILE 400 far 0 78 0 - 7.4-10.3 QA GLY 128 + HB ILE 100 far 0 60 0 - 7.6-20.0 HD3 PRO 98 + HB ILE 100 far 0 68 0 - 8.0-9.4 HA3 GLY 94 + HB ILE 400 far 0 81 0 - 8.3-18.7 HD3 PRO 98 + HB ILE 400 far 0 68 0 - 8.7-20.7 HA GLU 113 + HB ILE 400 far 0 97 0 - 9.9-17.2 Violated in 13 structures by 0.17 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 0 out of 10 assignments used, quality = 0.00: HA ARG 123 + QD1 ILE 100 far 7 89 8 - 4.5-7.5 HB THR 56 + QD1 ILE 400 far 0 85 0 - 6.1-9.2 HA LEU 122 + QD1 ILE 100 far 0 100 0 - 6.6-8.6 HB THR 56 + QD1 ILE 100 far 0 85 0 - 8.3-17.0 HA3 GLY 110 + QD1 ILE 400 far 0 60 0 - 8.9-18.3 HA ALA 61 + QD1 ILE 100 far 0 99 0 - 9.1-15.3 HA ALA 61 + QD1 ILE 400 far 0 99 0 - 9.2-11.0 HA ARG 108 + QD1 ILE 400 far 0 99 0 - 9.9-19.4 HA ARG 123 + QD1 ILE 400 far 0 89 0 - 9.9-16.0 HA ARG 108 + QD1 ILE 100 far 0 99 0 - 10.0-14.0 Violated in 19 structures by 1.00 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + QD1 ILE 400 OK 96 100 98 99 1.6-2.9 237=77, 2.2/3486=63, 234/2.1=53, 231/3385=29...(8) QE TYR 52 - QD1 ILE 100 far 0 100 0 - 6.0-10.2 Violated in 1 structures by 0.01 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.90: QD TYR 52 + QD1 ILE 400 OK 90 98 93 99 3.2-4.7 2.2/3485=78, 249=53, 40/3412=46, 243/3385=43...(8) QD TYR 52 - QD1 ILE 100 far 0 98 0 - 7.4-9.9 Violated in 3 structures by 0.04 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 5.50 A increased from 4.92 A): 1 out of 7 assignments used, quality = 0.52: H LEU 96 + QD1 ILE 100 OK 52 95 55 100 4.2-6.6 1189/3472=79, 4.8/2728=77, 4.8/2731=58, 462/6.9=37...(9) HE22 GLN 59 - QD1 ILE 100 far 10 99 10 - 5.3-10.9 HE22 GLN 59 - QD1 ILE 400 lone 8 99 50 17 3.5-6.5 866/2731=15 H LEU 96 - QD1 ILE 400 far 5 95 5 - 5.5-12.4 QD PHE 92 - QD1 ILE 100 far 0 100 0 - 6.8-8.4 QD PHE 92 - QD1 ILE 400 far 0 100 0 - 7.5-11.8 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 7.6-10.4 Violated in 8 structures by 0.26 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.6-3.8 233/2.1=80, 237/2.1=79, 1674/3.0=58, 3495/631=57...(22) H ARG 103 - QD1 ILE 100 far 0 98 0 - 4.3-6.6 H ILE 100 - QD1 ILE 400 far 0 100 0 - 8.0-14.4 H ARG 103 - QD1 ILE 400 far 0 98 0 - 8.3-16.4 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 2.5-4.2 454/3488=72, 1137/2.1=69, 1136/631=68, 3491/2.1=64...(19) H GLN 59 - QD1 ILE 400 far 10 100 10 - 4.5-6.7 H GLN 59 - QD1 ILE 100 far 2 100 3 - 4.2-11.4 H GLN 101 - QD1 ILE 400 far 0 99 0 - 6.4-14.4 H ALA 116 - QD1 ILE 100 far 0 89 0 - 6.6-8.5 H ALA 116 - QD1 ILE 400 far 0 89 0 - 7.0-11.1 H GLY 127 - QD1 ILE 100 far 0 100 0 - 8.2-15.8 Violated in 0 structures by 0.00 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 1.6-2.4 233=95, 237/1.8=80, 3488/2.1=66, 3.0/2734=60...(21) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.2-6.4 Violated in 0 structures by 0.00 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 1 out of 7 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 1.9-3.9 454/233=87, 5.2=82, 3489/2.1=81, 1136/2.9=80...(20) H GLN 59 - HG13 ILE 100 far 0 99 0 - 6.5-16.0 H GLN 59 - HG13 ILE 400 far 0 99 0 - 7.0-10.3 H GLY 127 - HG13 ILE 100 far 0 99 0 - 8.2-19.2 H ALA 116 - HG13 ILE 100 far 0 97 0 - 9.4-11.7 H ALA 116 - HG13 ILE 400 far 0 97 0 - 9.6-15.3 H GLN 101 - HG13 ILE 400 far 0 100 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 1.8-3.5 237=95, 233/1.8=77, 3488/2.1=62, 3495/2.9=54...(20) H ARG 103 - HG12 ILE 100 far 0 89 0 - 5.1-6.3 Violated in 0 structures by 0.00 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 6 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.9-3.2 231/237=80, 1137=74, 3494/2.9=68, 1677/3.2=65...(19) H GLN 59 - HG12 ILE 400 far 0 81 0 - 5.5-9.2 H GLN 59 - HG12 ILE 100 far 0 81 0 - 5.6-15.2 H ALA 116 - HG12 ILE 100 far 0 100 0 - 7.7-10.1 H ALA 116 - HG12 ILE 400 far 0 100 0 - 8.1-14.1 H GLY 127 - HG12 ILE 100 far 0 81 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 4.08 A increased from 3.84 A): 1 out of 7 assignments used, quality = 0.97: H GLN 101 + HB ILE 100 OK 97 99 98 100 2.6-4.2 1136=99, 1677/2.1=68, 474/3.0=68, 231/3495=65...(21) H GLN 59 - HB ILE 400 far 0 93 0 - 6.5-9.7 H GLN 59 - HB ILE 100 far 0 93 0 - 7.2-15.3 H ALA 116 - HB ILE 100 far 0 100 0 - 7.3-9.9 H GLY 127 - HB ILE 100 far 0 93 0 - 8.5-17.2 H ALA 116 - HB ILE 400 far 0 100 0 - 8.7-13.9 H GLN 101 - HB ILE 400 far 0 99 0 - 8.8-16.5 Violated in 1 structures by 0.00 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.88 A increased from 3.65 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 2.9-3.7 4.0=94, 1674/2.1=68, 233/2.9=66, 237/2.9=66...(21) H ARG 103 - HB ILE 100 far 0 98 0 - 4.0-5.7 Violated in 0 structures by 0.00 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 78 98 83 97 2.7-4.0 235/3548=41, 4.0/3455=39, 230/3497=32, 3562/3549=32...(13) 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 3 assignments used, quality = 0.72: H ALA 102 + HA ILE 100 OK 72 81 90 100 3.5-5.3 4.5/474=69, 6.9=41, 1213/6.1=40, 1214/6.1=39...(17) H GLY 106 - HA ILE 100 far 0 99 0 - 6.6-8.2 H ALA 102 - HA ILE 400 far 0 81 0 - 9.4-19.1 Violated in 5 structures by 0.04 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 3.4-3.5 3.6=100 H GLY 127 - HA ILE 100 far 0 93 0 - 7.1-18.8 H GLN 59 - HA ILE 400 far 0 93 0 - 9.0-11.9 H GLN 59 - HA ILE 100 far 0 93 0 - 9.2-17.6 H ALA 116 - HA ILE 100 far 0 100 0 - 9.2-11.8 H GLY 127 - HA ILE 400 far 0 93 0 - 9.3-30.6 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 3 assignments used, quality = 0.00: H GLU 113 + QA GLY 128 far 0 97 0 - 7.2-27.1 H GLY 110 + QA GLY 128 far 0 100 0 - 8.3-26.5 H GLU 113 + QA GLY 428 far 0 97 0 - 9.3-29.4 Violated in 20 structures by 9.84 A. Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 1.4-3.4 3331=100, 3591/3501=60, 1140/2.9=47, 3506/3.0=43...(31) QD1 LEU 96 - HA GLN 401 far 0 100 0 - 5.9-9.3 Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 1 out of 11 assignments used, quality = 0.94: QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.5-2.7 3597=65, 3591/3331=44, 3.2/3526=37, 1211/3.6=36...(16) QD1 ILE 100 - HA GLN 101 far 2 100 3 - 2.2-5.2 QG2 ILE 100 - HA GLN 101 far 0 92 0 - 4.5-5.5 QD1 LEU 122 - HA GLN 101 far 0 90 0 - 4.8-6.9 QD1 ILE 100 - HA GLN 401 far 0 100 0 - 5.5-13.9 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 5.9-9.3 QG2 ILE 100 - HA GLN 401 far 0 92 0 - 6.1-14.8 QQG VAL 104 - HA GLN 401 far 0 95 0 - 7.0-9.1 QD1 LEU 122 - HA GLN 401 far 0 90 0 - 7.5-15.2 QD2 LEU 122 - HA GLN 401 far 0 89 0 - 9.4-17.5 QG1 VAL 88 - HA GLN 401 far 0 78 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 1.8-5.0 2.1/3331=99, 1752=96, 3.1/3509=76, 1141/2.9=71...(31) QD2 LEU 96 - HA GLN 401 far 10 97 10 - 5.1-10.9 Violated in 0 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.50 A increased from 4.00 A): 1 out of 4 assignments used, quality = 0.86: QD1 LEU 96 + HG2 GLN 101 OK 86 93 93 100 1.5-4.8 4092/1.8=79, 3.1/4096=74, 3331/3.8=62, 4065/3.0=59...(28) QD1 LEU 96 - QG GLN 105 far 6 61 10 - 3.9-7.1 QD1 LEU 96 - HG2 GLN 401 far 2 93 3 - 4.5-11.0 QD1 LEU 96 - QG GLN 405 far 2 61 3 - 4.6-10.9 Violated in 2 structures by 0.03 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.71 A increased from 3.30 A): 1 out of 23 assignments used, quality = 0.51: QQG VAL 104 + QG GLN 105 OK 51 62 85 97 2.6-4.1 3600/2.1=56, 3601/3.3=46, 1219/1215=46, 5.3=35...(10) QD1 ILE 100 - HG2 GLN 401 far 15 100 15 - 3.1-14.9 QQG VAL 104 - HG2 GLN 101 far 7 94 8 - 3.4-5.2 QQG VAL 104 - QG GLN 405 far 3 62 5 - 3.3-10.1 QD1 LEU 122 - QG GLN 405 far 0 58 0 - 3.9-16.1 QG2 ILE 100 - HG2 GLN 401 far 0 92 0 - 4.0-16.2 QG2 ILE 100 - QG GLN 405 far 0 60 0 - 4.1-15.9 QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 4.3-7.2 QD1 ILE 100 - QG GLN 405 far 0 70 0 - 4.6-14.9 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 5.3-8.9 QD2 LEU 122 - QG GLN 405 far 0 57 0 - 5.3-18.2 QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 5.9-7.8 QD1 LEU 122 - HG2 GLN 401 far 0 90 0 - 6.0-17.3 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 6.5-9.5 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 6.8-9.4 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 6.9-10.6 QQG VAL 104 - HG2 GLN 401 far 0 94 0 - 7.0-10.8 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 7.2-10.1 QG1 VAL 88 - QG GLN 405 far 0 48 0 - 8.1-14.9 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 8.2-11.4 QD2 LEU 122 - HG2 GLN 401 far 0 89 0 - 8.2-19.7 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 8.6-13.2 QG1 VAL 88 - HG2 GLN 401 far 0 78 0 - 8.9-15.3 Violated in 1 structures by 0.02 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.50 A increased from 5.36 A): 1 out of 4 assignments used, quality = 0.77: QD2 LEU 96 + HG2 GLN 101 OK 77 100 78 100 1.7-5.8 2.1/3503=95, 3.1/4096=93, ~4092=76, 1752/3.8=70...(29) QD2 LEU 96 - HG2 GLN 401 poor 13 100 43 29 3.6-12.3 1202/3.5=23, 1747/1.8=4, 910/3337=2, 8181/2155=1 QD2 LEU 96 - QG GLN 405 far 7 70 10 - 4.3-12.5 QD2 LEU 96 - QG GLN 105 far 7 70 10 - 5.5-8.4 Violated in 7 structures by 0.08 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.92: QD1 LEU 96 + HB2 GLN 101 OK 92 100 93 100 2.6-4.8 3331/3.0=80, 4065/1.8=71, 1140/1134=67, 4092/3.0=61...(33) QD1 LEU 96 - HB2 GLN 401 far 0 100 0 - 6.4-11.2 QD1 LEU 96 - HB2 GLU 425 far 0 84 0 - 8.7-21.4 Violated in 4 structures by 0.03 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.72: QD2 LEU 96 + HB2 GLN 101 OK 72 90 80 100 2.7-6.0 2.1/3506=94, 4064/1.8=82, ~4065=72, 1752/3.0=71...(35) QD2 LEU 96 - HB2 GLN 401 far 5 90 5 - 5.5-12.6 QD2 LEU 96 - HB2 GLU 425 far 0 71 0 - 9.3-19.8 QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 9.5-15.8 Violated in 6 structures by 0.06 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 1 out of 14 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 104 - HA GLN 101 far 2 92 3 - 2.4-5.3 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 5.1-10.2 HG LEU 122 - HA GLN 101 far 0 90 0 - 5.8-9.7 QB ARG 123 - HA GLN 401 far 0 76 0 - 5.9-20.7 HB2 LEU 93 - HA GLN 401 far 0 83 0 - 6.0-14.3 HG LEU 118 - HA GLN 401 far 0 90 0 - 6.7-15.3 HG LEU 118 - HA GLN 101 far 0 90 0 - 7.0-9.7 QB ARG 123 - HA GLN 101 far 0 76 0 - 7.6-11.7 HB3 GLU 125 - HA GLN 401 far 0 92 0 - 7.7-26.0 HB VAL 104 - HA GLN 401 far 0 92 0 - 7.7-14.1 HB3 GLN 101 - HA GLN 401 far 0 100 0 - 8.9-12.9 HG LEU 122 - HA GLN 401 far 0 90 0 - 9.6-20.1 HB3 GLU 125 - HA GLN 101 far 0 92 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 4.67 A increased from 3.93 A): 1 out of 5 assignments used, quality = 0.89: HB2 LEU 96 + HA GLN 101 OK 89 99 90 100 2.2-4.9 3339=90, 3.1/3331=80, 3.1/1752=58, 1.8/3335=57...(30) QB ALA 117 - HA GLN 401 far 5 90 5 - 1.8-15.1 QB ALA 117 - HA GLN 101 far 0 90 0 - 8.3-10.5 HB2 LEU 96 - HA GLN 401 far 0 99 0 - 8.8-10.4 QG ARG 108 - HA GLN 401 far 0 97 0 - 9.0-18.8 Violated in 2 structures by 0.02 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 14 assignments used, quality = 0.99: * HG2 GLN 101 + HB3 GLN 101 OK 99 100 100 100 2.2-3.0 3.0=96, 437/1.8=69, ~4089=20, 4.9/3531=19...(10) QG GLN 105 - HB3 GLN 101 far 2 60 3 - 2.8-6.7 QG GLN 105 - HB3 GLU 425 far 0 36 0 - 3.7-26.8 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 4.9-6.8 HB2 PRO 98 - HB3 GLU 425 far 0 38 0 - 4.9-32.9 HB2 PRO 58 - HB3 GLN 401 far 0 78 0 - 6.0-10.3 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 6.8-16.3 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 8.4-20.4 QG GLN 105 - HB3 GLN 401 far 0 60 0 - 8.5-14.1 HG2 GLN 101 - HB3 GLU 425 far 0 72 0 - 8.8-28.5 HG2 GLN 101 - HB3 GLN 401 far 0 100 0 - 9.0-13.5 HG3 GLU 60 - HB3 GLN 101 far 0 89 0 - 9.2-23.3 HG2 GLU 114 - HB3 GLN 101 far 0 85 0 - 9.5-16.1 HG2 GLN 101 - HB3 GLU 125 far 0 72 0 - 9.9-19.6 Violated in 2 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 4.47 A increased from 3.58 A): 3 out of 26 assignments used, quality = 0.81: QQG VAL 104 + HB3 GLN 101 OK 67 71 95 100 3.2-4.7 3501/3.0=74, 3517/1.8=72, 1211/1214=60, 3591/3513=38...(15) QD1 ILE 100 + HB3 GLN 101 OK 25 89 30 93 4.2-6.9 3489/4.0=46, 631/6.4=29, ~3460=26, 3488/6.8=24...(11) HB3 LEU 96 + HB3 GLN 101 OK 23 76 30 100 2.3-7.6 3.1/3513=54, ~4096=50, 3.1/3515=46, ~3509=42...(27) QD2 LEU 122 - HB3 GLU 125 poor 7 36 20 - 2.5-8.9 QD1 ILE 100 - HB3 GLN 401 far 7 89 8 - 4.3-14.9 QG2 ILE 100 - HB3 GLN 401 far 5 100 5 - 4.4-16.1 QG2 ILE 100 - HB3 GLU 125 far 4 72 5 - 3.9-9.8 QD1 LEU 122 - HB3 GLU 125 far 1 38 3 - 4.3-9.8 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 5.3-6.9 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.4-8.2 QD1 LEU 122 - HB3 GLN 401 far 0 63 0 - 5.6-17.2 QQG VAL 104 - HB3 GLU 425 far 0 44 0 - 5.8-18.7 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 5.8-12.4 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.4-10.4 QQG VAL 104 - HB3 GLN 401 far 0 71 0 - 6.7-10.7 QD2 LEU 118 - HB3 GLN 401 far 0 87 0 - 7.1-12.7 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 7.1-10.5 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 7.2-15.1 QD2 LEU 122 - HB3 GLN 401 far 0 60 0 - 7.2-19.5 HB3 LEU 96 - HB3 GLN 401 far 0 76 0 - 7.3-13.5 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 7.6-11.8 QD1 LEU 122 - HB3 GLU 425 far 0 38 0 - 7.9-22.5 QD2 LEU 118 - HB3 GLU 425 far 0 57 0 - 8.3-19.8 QD2 LEU 122 - HB3 GLU 425 far 0 36 0 - 8.4-23.9 HB3 LEU 96 - HB3 GLU 125 far 0 48 0 - 9.0-18.1 QG2 ILE 100 - HB3 GLU 425 far 0 72 0 - 9.5-21.5 Violated in 0 structures by 0.00 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.98 A increased from 4.69 A): 1 out of 4 assignments used, quality = 0.94: QD1 LEU 96 + HB3 GLN 101 OK 94 99 95 100 1.7-5.0 4062/1.8=88, 3331/3.0=87, 4092/3.0=74, 3503/3511=74...(30) QD1 LEU 96 - HB3 GLN 401 far 0 99 0 - 5.6-10.9 QD1 LEU 96 - HB3 GLU 425 far 0 70 0 - 8.4-20.3 QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 9.2-14.0 Violated in 2 structures by 0.03 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.55: QD2 LEU 96 + HB3 GLN 101 OK 55 85 65 100 3.1-6.6 2.1/3513=88, 3507/1.8=82, ~3506=74, ~4062=74...(32) QD2 LEU 96 - HB3 GLN 401 poor 19 85 23 - 5.0-12.5 QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 8.5-14.9 QD2 LEU 96 - HB3 GLU 425 far 0 55 0 - 8.7-18.9 Violated in 4 structures by 0.13 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.3-3.0 3.0=100 HA GLN 101 - HB3 GLU 425 far 0 71 0 - 7.7-26.0 HA GLN 101 - HB3 GLN 401 far 0 99 0 - 8.9-12.9 HA GLN 101 - HB3 GLU 125 far 0 71 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 4.73 A increased from 3.78 A): 1 out of 26 assignments used, quality = 0.69: QQG VAL 104 + HB2 GLN 101 OK 69 71 98 100 3.8-4.6 3501/3.0=79, 1211/1213=70, 3512/1.8=50, 3591/3506=47...(16) HB3 LEU 96 - HB2 GLN 101 poor 19 76 25 - 3.3-7.3 QD1 ILE 100 - HB2 GLN 101 far 11 89 13 - 3.8-6.0 QD2 LEU 122 - HB2 GLU 125 far 3 44 8 - 3.9-10.1 QD1 ILE 100 - HB2 GLN 401 far 2 89 3 - 4.8-15.6 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 5.1-10.9 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 5.2-8.1 QG2 ILE 100 - HB2 GLN 101 far 0 100 0 - 5.2-6.4 QG2 ILE 100 - HB2 GLN 401 far 0 100 0 - 5.5-16.7 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 5.5-11.0 QQG VAL 104 - HB2 GLU 425 far 0 53 0 - 5.7-19.5 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 6.4-15.6 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 6.5-10.3 QD1 LEU 122 - HB2 GLN 401 far 0 63 0 - 6.7-17.1 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 6.9-13.5 QD2 LEU 118 - HB2 GLU 425 far 0 67 0 - 7.1-20.4 QD1 LEU 122 - HB2 GLU 425 far 0 46 0 - 7.3-23.5 QD2 LEU 122 - HB2 GLU 425 far 0 44 0 - 7.6-25.2 QQG VAL 104 - HB2 GLN 401 far 0 71 0 - 8.0-11.0 HB3 LEU 96 - HB2 GLN 401 far 0 76 0 - 8.0-13.5 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 8.0-10.6 QD2 LEU 118 - HB2 GLN 401 far 0 87 0 - 8.2-13.4 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 8.2-12.9 QD2 LEU 122 - HB2 GLN 401 far 0 60 0 - 8.2-19.5 QG2 ILE 100 - HB2 GLU 425 far 0 84 0 - 8.5-22.3 HB3 LEU 96 - HB2 GLU 125 far 0 57 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 97 - HG2 GLN 101 poor 19 100 23 86 3.8-6.0 6.1/4096=34, 4.5/4095=30, 6.4/3503=28, 6.4/3505=21...(8) HA PRO 97 - QG GLN 105 far 0 71 0 - 8.3-12.7 HA PRO 97 - HG2 GLN 401 far 0 100 0 - 9.7-15.7 Violated in 17 structures by 0.92 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 2 out of 6 assignments used, quality = 0.65: H LEU 96 + HA GLN 101 OK 48 97 50 100 3.8-7.6 462=96, 1188/3331=82, 3.8/3509=71, 1184/3.8=70...(11) HE22 GLN 59 + HA GLN 101 OK 32 97 43 76 3.6-15.1 3353/3331=35, 3579/3501=20, 3363/3509=17, 1.7/3523=15...(7) QD PHE 92 - HA GLN 101 far 2 99 3 - 4.5-9.4 HE22 GLN 59 - HA GLN 401 far 0 97 0 - 6.2-9.9 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 7.3-9.5 QD PHE 92 - HA GLN 401 far 0 99 0 - 8.8-11.6 Violated in 1 structures by 0.00 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.95 A increased from 4.40 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + HA GLN 101 OK 97 99 98 100 4.5-5.1 231/2.9=96, 234/3331=59, 3532/3.0=55, 6.2=52...(20) H ARG 103 + HA GLN 101 OK 95 100 95 100 3.8-5.0 230/3.6=87, 486/3526=68, 242/5.0=65, 5.4/3501=56...(15) 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 9 assignments used, quality = 0.92: HE21 GLN 101 + HA GLN 101 OK 92 100 93 100 1.8-5.0 475=98, 3.5/4089=82, 1.7/477=80, 1201/3331=45...(12) HE21 GLN 59 - HA GLN 101 poor 19 99 23 85 3.6-15.5 849/3509=58, 851/3335=37, 1.7/3521=29, 3355/3331=13 H ALA 95 - HA GLN 101 far 2 97 3 - 4.9-9.1 HE21 GLN 101 - HA GLN 401 far 0 100 0 - 5.6-11.1 H GLY 57 - HA GLN 101 far 0 99 0 - 6.5-21.1 HE21 GLN 59 - HA GLN 401 far 0 99 0 - 6.6-10.3 H LEU 122 - HA GLN 401 far 0 81 0 - 6.7-20.1 H LEU 122 - HA GLN 101 far 0 81 0 - 6.8-10.2 H ALA 95 - HA GLN 401 far 0 97 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.6-2.9 2.9=100 H GLN 59 - HA GLN 101 far 0 93 0 - 5.2-15.9 H ALA 116 - HA GLN 401 far 0 100 0 - 6.3-13.0 H ALA 116 - HA GLN 101 far 0 100 0 - 7.0-9.4 H GLN 59 - HA GLN 401 far 0 93 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 5.4-7.7 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.81: H VAL 104 + HA GLN 101 OK 81 90 90 100 3.1-4.4 738=80, 3.2/3501=72, 494/516=40, 3576/3598=34...(13) H GLY 121 - HA GLN 401 far 2 90 3 - 4.0-19.3 H GLY 121 - HA GLN 101 far 0 90 0 - 6.7-10.6 H ARG 124 - HA GLN 401 far 0 83 0 - 7.0-24.1 H ARG 124 - HA GLN 101 far 0 83 0 - 7.8-13.9 H VAL 104 - HA GLN 401 far 0 90 0 - 9.1-14.4 Violated in 2 structures by 0.02 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 5.45 A increased from 4.59 A): 2 out of 7 assignments used, quality = 0.97: H ARG 103 + HB3 GLN 101 OK 91 99 93 100 4.5-5.4 458/1214=91, 242/5.6=67, 7.4=40, 3522/3.0=37...(10) H ILE 100 + HB3 GLN 101 OK 65 100 65 100 3.8-5.8 231/3531=95, 3532/1.8=76, 234/3513=58, 6.8=53...(16) H ILE 100 - HB3 GLU 125 far 2 72 3 - 5.3-14.9 H ARG 103 - HB3 GLU 425 far 0 70 0 - 6.0-29.1 H ARG 103 - HB3 GLU 125 far 0 70 0 - 7.4-15.9 H ILE 100 - HB3 GLN 401 far 0 100 0 - 8.8-17.0 H ARG 103 - HB3 GLN 401 far 0 99 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 1.9-3.5 1214=97, 1213/1.8=96, 457/3531=58, 4104/3.0=42...(15) H GLY 106 - HB3 GLU 425 far 0 53 0 - 4.9-29.6 H ALA 102 - HB3 GLU 425 far 0 71 0 - 5.6-29.4 H GLY 106 - HB3 GLN 101 far 0 83 0 - 5.9-8.6 H ALA 102 - HB3 GLU 125 far 0 71 0 - 9.1-17.3 H GLY 106 - HB3 GLU 125 far 0 53 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 1 out of 11 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.2-3.6 1134/1.8=85, 4.0=80, 457/1214=49, 4105/3.0=41...(21) H GLY 127 - HB3 GLU 125 far 1 51 3 - 3.5-7.6 H GLN 59 - HB3 GLN 101 far 0 81 0 - 5.6-17.6 H GLN 101 - HB3 GLU 125 far 0 63 0 - 7.4-15.6 H ALA 116 - HB3 GLN 401 far 0 100 0 - 7.5-15.6 H GLN 101 - HB3 GLU 425 far 0 63 0 - 8.6-27.2 H ALA 116 - HB3 GLN 101 far 0 100 0 - 8.6-12.2 H GLN 59 - HB3 GLU 425 far 0 51 0 - 8.8-20.1 H GLN 59 - HB3 GLN 401 far 0 81 0 - 8.8-12.2 H GLN 101 - HB3 GLN 401 far 0 93 0 - 9.2-14.8 H GLY 127 - HB3 GLU 425 far 0 51 0 - 9.3-35.5 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.58 A increased from 4.07 A): 2 out of 6 assignments used, quality = 0.92: H ILE 100 + HB2 GLN 101 OK 90 100 90 100 3.8-4.8 454/1134=89, 234/3506=43, 3495/6.4=32, 6.8=31...(16) H ARG 103 + HB2 GLN 101 OK 24 99 25 99 4.2-5.8 230/1213=82, 242/5.6=47, 5.4/3517=38, 3529/1.8=33...(10) H ARG 103 - HB2 GLU 425 far 0 82 0 - 5.1-29.9 H ILE 100 - HB2 GLU 125 far 0 84 0 - 6.1-16.5 H ARG 103 - HB2 GLU 125 far 0 82 0 - 8.5-17.5 H ILE 100 - HB2 GLN 401 far 0 100 0 - 9.7-17.6 Violated in 0 structures by 0.00 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 5 assignments used, quality = 0.96: H ALA 102 + HB2 GLN 101 OK 96 96 100 100 1.8-3.4 1213=96, 1214/1.8=86, 467/1134=67, 5.5/437=36...(15) H GLY 106 - HB2 GLU 425 far 1 49 3 - 3.9-30.6 H ALA 102 - HB2 GLU 425 far 0 77 0 - 6.5-30.0 H GLY 106 - HB2 GLN 101 far 0 65 0 - 7.0-9.3 H ALA 102 - HB2 GLU 125 far 0 77 0 - 9.3-18.9 Violated in 0 structures by 0.00 A. Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A): 0 out of 11 assignments used, quality = 0.00: H GLY 128 + HB2 GLU 125 far 6 83 8 - 2.8-9.6 H GLY 121 + HB2 GLN 401 far 0 81 0 - 4.4-21.6 H GLY 121 + HB2 GLU 125 far 0 62 0 - 4.8-12.2 H VAL 104 + HB2 GLN 101 far 0 81 0 - 5.1-6.2 H VAL 104 + HB2 GLU 425 far 0 62 0 - 6.4-27.9 H GLY 128 + HB2 GLU 425 far 0 83 0 - 7.3-40.0 H GLY 121 + HB2 GLN 101 far 0 81 0 - 9.0-12.7 H GLN 91 + HB2 GLN 401 far 0 65 0 - 9.0-19.6 H GLY 128 + HB2 GLN 101 far 0 100 0 - 9.6-25.7 H VAL 104 + HB2 GLU 125 far 0 62 0 - 9.6-17.2 H ALA 115 + HB2 GLN 101 far 0 100 0 - 9.9-13.3 Violated in 18 structures by 0.93 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 10 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.1-2.9 1134=78, 3531/1.8=65, 457/1213=44, 4.9/437=35...(19) H GLY 127 - HB2 GLU 125 poor 9 44 20 - 2.1-7.9 H GLN 59 - HB2 GLN 101 far 0 60 0 - 6.8-18.1 H GLY 127 - HB2 GLU 425 far 0 44 0 - 7.6-36.6 H GLN 101 - HB2 GLU 125 far 0 59 0 - 8.1-17.1 H ALA 116 - HB2 GLN 401 far 0 95 0 - 8.7-15.4 H GLN 59 - HB2 GLU 425 far 0 44 0 - 9.1-21.0 H GLN 101 - HB2 GLU 425 far 0 59 0 - 9.4-28.1 H GLN 59 - HB2 GLN 401 far 0 60 0 - 9.4-11.6 H ALA 116 - HB2 GLN 101 far 0 95 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 out of 9 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 386 far 0 67 0 - 4.2-13.3 QE PHE 47 - HA LEU 386 far 0 63 0 - 5.6-12.9 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 5.8-11.0 H ILE 100 - HA ARG 103 far 0 100 0 - 6.8-8.0 QE PHE 47 - HA LEU 86 far 0 63 0 - 7.0-11.9 H GLU 67 - HA LEU 386 far 0 33 0 - 7.4-14.4 H GLU 67 - HA LEU 86 far 0 33 0 - 8.8-15.1 H TRP 72 - HA LEU 386 far 0 62 0 - 9.5-16.6 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 13 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.3-3.6 3.6=100 H GLY 121 - HA ARG 103 far 0 99 0 - 5.6-9.7 H GLU 41 - HA LEU 386 far 0 63 0 - 6.0-23.0 H ARG 124 - HA ARG 103 far 0 63 0 - 6.3-12.2 H ARG 70 - HA LEU 386 far 0 62 0 - 7.6-13.6 H ARG 124 - HA ARG 403 far 0 63 0 - 7.8-27.3 H GLY 121 - HA ARG 403 far 0 99 0 - 8.0-23.0 H ARG 70 - HA LEU 86 far 0 62 0 - 8.1-13.3 H GLU 41 - HA LEU 86 far 0 63 0 - 8.7-20.2 H ALA 115 - HA LEU 386 far 0 38 0 - 9.1-16.4 H ALA 115 - HA LEU 86 far 0 38 0 - 9.7-14.6 H LEU 73 - HA LEU 386 far 0 54 0 - 9.9-16.2 H LEU 73 - HA LEU 86 far 0 54 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 3539 from c13no.peaks (1.74, 1.74, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 103 + HG3 ARG 103 OK 100 100 - 100 HG3 ARG 123 + HG3 ARG 123 OK 95 95 - 100 Peak 3540 from c13no.peaks (1.92, 1.92, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 103 + HB3 ARG 103 OK 100 100 - 100 QB ARG 46 + QB ARG 46 OK 59 59 - 100 HB2 ARG 124 + HB2 ARG 124 OK 33 33 - 100 Peak 3541 from c13no.peaks (4.18, 1.92, 31.19 ppm; 3.63 A): 1 out of 15 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 4.9-7.9 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 5.9-9.3 HA GLU 67 - QB ARG 46 far 0 29 0 - 6.3-12.6 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 6.7-15.5 HA GLU 67 - QB ARG 346 far 0 29 0 - 6.8-16.3 HA ARG 103 - HB2 ARG 424 far 0 46 0 - 7.1-30.7 HA PRO 98 - HB2 ARG 424 far 0 31 0 - 7.2-31.1 HA PRO 98 - HB2 ARG 124 far 0 31 0 - 7.4-19.4 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 7.6-12.8 HA2 GLY 57 - HB2 ARG 424 far 0 25 0 - 8.9-16.5 HA LEU 118 - HB3 ARG 403 far 0 97 0 - 9.0-18.6 HA2 GLY 57 - HB3 ARG 403 far 0 68 0 - 9.2-14.4 HA2 GLY 57 - HB3 ARG 103 far 0 68 0 - 9.6-22.3 HA PRO 98 - HB3 ARG 403 far 0 81 0 - 9.9-21.5 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 2 out of 8 assignments used, quality = 0.76: QD1 LEU 122 + HB2 ARG 103 OK 67 85 90 88 1.7-3.5 3556/1.8=37, 4007/3.3=32, ~4008=18, 3994/3568=17...(12) QD2 LEU 122 + HB2 ARG 103 OK 26 83 40 79 1.8-5.0 4008/3.3=26, ~3556=22, ~4007=20, 4036/2.9=12...(12) QG2 ILE 100 - HB2 ARG 103 far 7 96 8 - 3.2-5.9 QQG VAL 104 - HB2 ARG 103 far 7 90 8 - 3.0-4.7 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 5.0-7.6 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 5.8-8.1 QD2 LEU 118 - HB2 ARG 403 far 0 65 0 - 7.8-12.5 QQG VAL 104 - HB2 ARG 403 far 0 90 0 - 8.0-12.2 Violated in 1 structures by 0.01 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.88 A increased from 3.45 A): 1 out of 11 assignments used, quality = 0.97: HA ARG 103 + HG3 ARG 103 OK 97 100 98 100 2.7-3.8 3.9=97, 337/1.8=88, 443/2.9=75, 3552/2.5=65...(16) HA LEU 118 - HG3 ARG 103 far 0 97 0 - 4.3-9.8 HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 4.6-11.3 HA PRO 98 - HG3 ARG 423 far 0 76 0 - 5.6-25.6 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 6.9-9.9 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.5-11.2 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 8.5-11.8 HA PRO 98 - HG3 ARG 403 far 0 81 0 - 9.6-22.3 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 9.6-13.9 HA ARG 103 - HG3 ARG 423 far 0 98 0 - 9.6-26.3 HA2 GLY 57 - HG3 ARG 403 far 0 68 0 - 9.8-15.2 Violated in 1 structures by 0.01 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 1 out of 15 assignments used, quality = 0.95: HA ARG 103 + HG2 ARG 103 OK 95 100 95 100 2.4-3.6 3.9=70, 443/2.9=63, 3544/1.8=61, 3.0/235=56...(14) HA LEU 86 - HG LEU 86 far 0 62 0 - 3.6-4.3 HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 3.7-10.4 HA PRO 98 - HG2 ARG 423 far 0 74 0 - 3.9-26.0 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 4.3-10.2 HA LEU 86 - HG LEU 386 far 0 62 0 - 4.3-11.1 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 5.3-8.5 HA3 GLY 39 - HG LEU 386 far 0 32 0 - 6.2-26.5 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.6-10.0 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 7.9-12.5 HA ARG 103 - HG2 ARG 423 far 0 97 0 - 8.0-26.1 HA3 GLY 39 - HG LEU 86 far 0 32 0 - 8.8-23.9 HA GLU 67 - HG LEU 386 far 0 31 0 - 9.7-18.1 HA2 GLY 57 - HG2 ARG 103 far 0 68 0 - 9.9-24.1 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 9.9-13.9 Violated in 1 structures by 0.01 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.16 A): 0 out of 20 assignments used, quality = 0.00: QD1 LEU 122 + QD ARG 103 poor 16 65 25 - 1.8-4.4 QD2 LEU 122 + QD ARG 103 poor 16 63 25 - 1.9-4.5 QG2 ILE 100 + QD ARG 103 far 2 100 3 - 2.2-6.3 QQG VAL 104 + QD ARG 103 far 0 73 0 - 3.9-5.6 QD2 LEU 118 + QD ARG 103 far 0 85 0 - 4.2-9.1 QD1 ILE 100 + QD ARG 103 far 0 90 0 - 4.7-8.4 QQG VAL 104 + QD ARG 403 far 0 73 0 - 6.5-11.4 QD2 LEU 118 + QD ARG 403 far 0 85 0 - 6.8-12.8 QD2 LEU 86 + QD ARG 346 far 0 96 0 - 7.3-16.7 QG2 ILE 100 + QD ARG 403 far 0 100 0 - 8.9-16.5 QD1 LEU 122 + QD ARG 403 far 0 65 0 - 9.1-16.4 HB3 LEU 96 + QD ARG 103 far 0 73 0 - 9.2-11.8 QD2 LEU 86 + QD ARG 46 far 0 96 0 - 9.2-14.3 QD2 LEU 122 + QD ARG 403 far 0 63 0 - 9.3-18.3 QD1 ILE 100 + QD ARG 403 far 0 90 0 - 9.6-16.3 QG1 VAL 88 + QD ARG 346 far 0 92 0 - 9.6-14.3 QG2 VAL 77 + QD ARG 346 far 0 93 0 - 9.6-17.1 QG1 VAL 88 + QD ARG 46 far 0 92 0 - 9.7-14.3 QG1 VAL 77 + QD ARG 346 far 0 95 0 - 9.9-15.7 Violated in 11 structures by 0.12 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 17 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.4 2.5=100 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 4.5-9.0 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 4.7-14.4 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 6.5-9.3 QD ARG 124 - HG2 ARG 403 far 0 57 0 - 6.6-28.9 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 6.7-11.6 HA LEU 73 - HG LEU 386 far 0 53 0 - 6.8-14.4 HA LEU 73 - HG LEU 86 far 0 53 0 - 6.9-11.8 HD2 ARG 108 - HG2 ARG 403 far 0 83 0 - 7.2-25.8 QD ARG 103 - HG2 ARG 423 far 0 94 0 - 8.2-24.0 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 8.3-10.6 HD2 ARG 70 - HG LEU 386 far 0 42 0 - 8.3-16.0 HD2 ARG 70 - HG LEU 86 far 0 42 0 - 8.5-15.5 HB2 PHE 47 - HG LEU 386 far 0 44 0 - 8.5-19.8 HD3 PRO 97 - HG2 ARG 423 far 0 86 0 - 8.7-20.0 QD ARG 46 - HG LEU 386 far 0 65 0 - 9.3-22.2 HD2 ARG 108 - HG2 ARG 423 far 0 76 0 - 9.5-28.8 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 4.31 A increased from 3.83 A): 1 out of 17 assignments used, quality = 0.89: HA ILE 100 + HG2 ARG 103 OK 89 97 93 99 2.1-4.4 3549/1.8=72, 3455/2.9=62, 3461/2.5=44, 737/4.8=33...(13) QA GLY 121 - HG2 ARG 103 far 6 73 8 - 2.7-10.1 HA ILE 100 - HG2 ARG 123 far 5 92 5 - 4.1-9.6 QA GLY 121 - HG2 ARG 123 far 0 67 0 - 4.8-7.2 HA GLN 105 - HG2 ARG 423 far 0 60 0 - 5.3-24.1 HB3 SER 79 - HG LEU 86 far 0 65 0 - 5.8-12.9 QA GLY 121 - HG2 ARG 403 far 0 73 0 - 6.3-22.1 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 7.0-9.5 HA PRO 112 - HG LEU 86 far 0 46 0 - 7.4-13.4 HA GLN 105 - HG2 ARG 403 far 0 65 0 - 7.9-20.2 HB3 SER 79 - HG LEU 386 far 0 65 0 - 7.9-17.7 HB3 SER 111 - HG LEU 386 far 0 63 0 - 8.0-17.7 HA ILE 100 - HG2 ARG 423 far 0 92 0 - 8.4-21.9 HA GLN 71 - HG LEU 386 far 0 44 0 - 8.6-18.7 HA PRO 112 - HG LEU 386 far 0 46 0 - 8.7-16.2 HD2 PRO 75 - HG LEU 386 far 0 65 0 - 8.8-16.4 HB3 SER 111 - HG LEU 86 far 0 63 0 - 8.8-16.8 Violated in 4 structures by 0.05 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.46 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.92: HA ILE 100 + HG3 ARG 103 OK 92 100 93 99 2.3-4.6 3548/1.8=80, 3455/2.9=68, 3461/2.5=48, 737/4.8=41...(11) HA ILE 100 - HG3 ARG 123 far 15 98 15 - 3.6-9.1 HA ILE 100 - HG3 ARG 423 far 0 98 0 - 9.6-21.9 Violated in 3 structures by 0.02 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 9 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.2-2.5 2.5=100 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 4.2-8.3 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 4.7-12.9 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 6.9-10.3 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 6.9-9.2 HD2 ARG 108 - HG3 ARG 403 far 0 83 0 - 7.5-27.0 QD ARG 124 - HG3 ARG 403 far 0 57 0 - 7.9-27.7 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 8.4-10.7 QD ARG 103 - HG3 ARG 423 far 0 96 0 - 8.6-24.8 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 4.06 A increased from 3.42 A): 1 out of 4 assignments used, quality = 0.57: HA ARG 46 + QD ARG 46 OK 57 61 95 99 3.0-4.2 4.4=78, 2.9/661=63, ~664=43, ~666=42...(7) HA ILE 100 - QD ARG 103 far 17 100 18 - 2.2-5.7 HA ARG 46 - QD ARG 346 far 0 61 0 - 7.1-15.5 HA GLN 71 - QD ARG 46 far 0 55 0 - 8.1-11.9 Violated in 2 structures by 0.01 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.96: HA ARG 103 + QD ARG 103 OK 96 99 98 100 1.8-2.4 445=85, 3545/2.5=66, 443/3.3=63, 3544/2.5=58...(15) HA LEU 118 - QD ARG 103 far 2 87 3 - 3.7-9.1 HA GLU 99 - QD ARG 103 far 2 76 3 - 3.7-6.9 HA PRO 98 - QD ARG 103 far 0 95 0 - 5.3-9.0 HA LEU 118 - QD ARG 403 far 0 87 0 - 9.5-19.0 Violated in 0 structures by 0.00 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.69 A increased from 3.28 A): 4 out of 21 assignments used, quality = 0.88: QD1 LEU 122 + HG3 ARG 103 OK 53 65 88 92 1.8-4.1 3543/2.9=44, 4007/2.5=37, ~4008=30, 3556/2.9=29...(11) QG2 ILE 100 + HG3 ARG 123 OK 40 98 75 55 1.9-5.3 ~2729=25, ~4026=20, 625/1.8=13, 1675/7.4=7...(6) QD2 LEU 122 + HG3 ARG 103 OK 40 63 75 84 1.9-4.8 ~4007=34, 4008/2.5=29, ~3543=24, ~3556=19...(10) QG2 ILE 100 + HG3 ARG 103 OK 32 100 40 80 2.8-5.3 422/3549=42, ~3548=28, ~3455=20, ~3461=18...(7) QD2 LEU 122 - HG3 ARG 123 poor 16 59 28 - 2.5-7.6 QD1 ILE 100 - HG3 ARG 123 far 13 86 15 - 3.0-5.6 QD1 LEU 122 - HG3 ARG 123 far 11 61 18 - 1.9-7.7 QQG VAL 104 - HG3 ARG 103 far 0 73 0 - 4.2-6.0 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 5.5-7.9 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 5.7-8.6 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 6.0-10.0 QQG VAL 104 - HG3 ARG 423 far 0 69 0 - 6.5-15.7 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 7.3-11.8 QD1 ILE 100 - HG3 ARG 423 far 0 86 0 - 7.4-15.1 QQG VAL 104 - HG3 ARG 403 far 0 73 0 - 7.5-12.9 HB3 LEU 96 - HG3 ARG 423 far 0 69 0 - 7.8-19.9 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 8.1-11.5 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 8.5-12.1 QD2 LEU 118 - HG3 ARG 403 far 0 85 0 - 8.6-13.8 QD2 LEU 118 - HG3 ARG 423 far 0 81 0 - 9.5-16.9 QG2 ILE 100 - HG3 ARG 423 far 0 98 0 - 9.7-17.3 Violated in 0 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 2 out of 28 assignments used, quality = 0.70: QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HG2 ARG 103 OK 21 96 25 90 1.9-4.7 4007/2.5=37, 3543/2.9=32, 3556/2.9=24, ~4008=19...(12) QG2 ILE 100 - HG2 ARG 123 poor 16 78 45 47 1.9-5.7 ~2729=16, ~4026=13, 625=11, 3554/1.8=10...(7) QD2 LEU 122 - HG2 ARG 103 far 12 95 13 - 2.5-5.7 QD1 LEU 122 - HG2 ARG 123 far 4 90 5 - 2.0-7.0 QQG VAL 104 - HG2 ARG 103 far 2 98 3 - 2.9-5.6 QD2 LEU 122 - HG2 ARG 123 far 2 89 3 - 2.2-7.8 QD1 ILE 100 - HG2 ARG 123 far 0 97 0 - 3.2-5.4 QG2 ILE 100 - HG2 ARG 103 far 0 85 0 - 3.6-5.7 QD2 LEU 86 - HG LEU 386 far 0 61 0 - 3.6-9.2 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 5.3-7.6 QQG VAL 104 - HG2 ARG 423 far 0 93 0 - 5.6-15.6 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 5.7-8.0 QG1 VAL 88 - HG LEU 386 far 0 37 0 - 5.8-11.6 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 6.0-12.7 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 6.8-9.3 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 7.4-12.0 QQG VAL 104 - HG2 ARG 403 far 0 98 0 - 7.7-12.0 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 8.5-15.3 QG2 ILE 100 - HG2 ARG 423 far 0 78 0 - 8.7-16.7 QD1 LEU 122 - HG2 ARG 423 far 0 90 0 - 9.1-19.1 QG2 ILE 100 - HG2 ARG 403 far 0 85 0 - 9.1-17.5 QD1 ILE 100 - HG2 ARG 403 far 0 100 0 - 9.5-17.2 QG1 VAL 77 - HG LEU 386 far 0 44 0 - 9.6-13.3 QG2 VAL 77 - HG LEU 386 far 0 64 0 - 9.8-13.8 QD1 LEU 122 - HG2 ARG 403 far 0 96 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 2 out of 21 assignments used, quality = 0.93: QD1 LEU 122 + HB3 ARG 103 OK 87 96 95 95 1.8-4.1 3543/1.8=53, 4007/3.3=39, 4006/3944=26, 3994/3566=22...(14) QQG VAL 104 + HB3 ARG 103 OK 45 98 50 93 2.8-4.7 726/3567=36, 5.2=28, ~3569=25, 5.4/3566=23...(14) QG2 ILE 100 - HB3 ARG 103 poor 20 85 38 62 2.4-5.6 ~3455=25, ~3548=16, ~3549=16, ~3461=12...(7) QD2 LEU 122 - HB3 ARG 103 far 14 95 15 - 2.1-5.1 QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 3.8-7.7 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 4.9-9.7 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.5-8.7 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 6.0-9.3 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 7.1-10.8 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 7.2-11.6 QQG VAL 104 - HB3 ARG 403 far 0 98 0 - 7.3-11.3 QQG VAL 104 - HB2 ARG 424 far 0 43 0 - 7.5-19.1 QD2 LEU 86 - QB ARG 346 far 0 58 0 - 8.4-16.7 QG2 ILE 100 - HB2 ARG 424 far 0 33 0 - 9.2-21.0 QG1 VAL 88 - QB ARG 346 far 0 35 0 - 9.3-13.8 QD1 LEU 122 - HB2 ARG 424 far 0 40 0 - 9.3-24.7 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 9.5-13.4 QD2 LEU 122 - HB2 ARG 424 far 0 40 0 - 9.5-25.8 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 9.6-16.0 QG2 ILE 100 - HB3 ARG 403 far 0 85 0 - 9.7-15.7 QD1 ILE 100 - HB3 ARG 403 far 0 100 0 - 9.9-15.4 Violated in 1 structures by 0.02 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 1 out of 10 assignments used, quality = 0.69: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.2-2.6 2.9=100 HB3 LEU 89 - HA LEU 386 far 10 68 15 - 2.2-9.1 HB3 LEU 89 - HA LEU 86 far 5 68 8 - 3.5-5.6 HB3 LEU 86 - HA LEU 386 far 0 69 0 - 4.6-11.8 HB3 LEU 65 - HA LEU 386 far 0 62 0 - 6.4-11.6 HB3 LEU 62 - HA LEU 386 far 0 45 0 - 6.4-15.0 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 7.0-12.8 HB3 LEU 62 - HA LEU 86 far 0 45 0 - 7.1-15.3 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 4.12 A increased from 3.88 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 102 + HA ARG 103 OK 100 100 100 100 3.6-3.9 242/3.0=80, 5.1=54, 5.6/443=36, ~230=32...(14) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.1-7.2 QB ALA 42 - HA LEU 386 far 0 68 0 - 8.6-20.7 QB ALA 102 - HA ARG 403 far 0 100 0 - 9.6-17.3 Violated in 0 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.49 A increased from 3.10 A): 2 out of 18 assignments used, quality = 0.75: QD2 LEU 86 + HA LEU 86 OK 65 69 95 100 3.1-3.5 827=90, 3077/3.0=52, 1105/3.6=34, ~1095=30...(11) QD1 LEU 122 + HA ARG 103 OK 27 85 38 86 2.2-5.8 3543/443=41, 4007/3552=32, 3556/3.0=30, 3994/3.0=23...(9) QD2 LEU 122 - HA ARG 103 far 6 83 8 - 2.8-6.1 QG1 VAL 88 - HA LEU 386 far 3 52 5 - 3.3-10.3 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 4.1-6.8 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.3-4.7 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 4.8-7.3 QD2 LEU 86 - HA LEU 386 far 0 69 0 - 5.0-9.2 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 5.9-8.7 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 6.3-8.4 QD2 LEU 118 - HA ARG 403 far 0 65 0 - 7.0-13.1 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 8.7-14.6 QQG VAL 104 - HA ARG 403 far 0 90 0 - 9.1-11.7 QD1 LEU 122 - HA ARG 403 far 0 85 0 - 9.4-17.5 QG2 ILE 100 - HA ARG 403 far 0 96 0 - 9.5-17.7 QQG VAL 104 - HA LEU 386 far 0 57 0 - 9.5-15.7 Violated in 1 structures by 0.00 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 1 out of 11 assignments used, quality = 0.97: H ARG 103 + QD ARG 103 OK 97 97 100 100 2.3-4.2 235/2.5=88, 3.0/3552=70, 240=65, 3566/3.3=63...(19) H ILE 100 - QD ARG 103 far 2 100 3 - 4.2-7.3 HZ2 TRP 72 - QD ARG 346 far 0 97 0 - 5.8-16.3 H GLU 67 - QD ARG 346 far 0 75 0 - 6.2-15.8 H GLU 67 - QD ARG 46 far 0 75 0 - 6.7-11.3 QE PHE 47 - QD ARG 46 far 0 97 0 - 6.7-9.0 QE PHE 47 - QD ARG 346 far 0 97 0 - 6.9-11.6 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 8.5-11.7 H TRP 72 - QD ARG 46 far 0 75 0 - 8.5-11.6 H TRP 72 - QD ARG 346 far 0 75 0 - 9.0-15.5 H ARG 103 - QD ARG 403 far 0 97 0 - 9.6-17.5 Violated in 2 structures by 0.01 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 5.00 A increased from 4.44 A): 1 out of 11 assignments used, quality = 0.97: H VAL 104 + QD ARG 103 OK 97 97 100 100 3.3-5.0 729=91, 3.6/3552=79, 3569/3.3=79, 486/3560=76...(11) H GLY 121 - QD ARG 103 far 7 97 8 - 4.3-9.2 H GLU 41 - QD ARG 346 far 2 88 3 - 4.8-20.2 H ARG 124 - QD ARG 103 far 2 71 3 - 4.7-10.5 H ARG 124 - QD ARG 403 far 0 71 0 - 7.3-25.7 H GLU 41 - QD ARG 46 far 0 88 0 - 7.9-9.5 H GLY 121 - QD ARG 403 far 0 97 0 - 8.0-21.3 H ARG 70 - QD ARG 46 far 0 87 0 - 8.7-11.9 H VAL 104 - QD ARG 403 far 0 97 0 - 8.8-16.1 H LEU 73 - QD ARG 346 far 0 87 0 - 9.3-16.4 H ARG 70 - QD ARG 346 far 0 87 0 - 9.4-14.4 Violated in 2 structures by 0.01 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 4.32 A increased from 3.84 A): 1 out of 7 assignments used, quality = 0.79: H ARG 103 + HG3 ARG 103 OK 79 85 93 100 3.4-4.3 235/1.8=92, 3.0/3544=70, 1963/2.5=68, 5.0=65...(20) H ILE 100 - HG3 ARG 103 far 0 93 0 - 4.8-7.1 H ILE 100 - HG3 ARG 123 far 0 89 0 - 5.3-9.7 H ARG 103 - HG3 ARG 123 far 0 81 0 - 7.4-11.6 H ARG 103 - HG3 ARG 423 far 0 81 0 - 7.9-25.2 H ILE 100 - HG3 ARG 423 far 0 89 0 - 9.1-22.7 H ARG 103 - HG3 ARG 403 far 0 85 0 - 9.8-19.9 Violated in 3 structures by 0.04 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.86: H ARG 123 + HG3 ARG 123 OK 86 93 93 100 2.0-4.5 1300/2.5=85, 3565/1.8=79, 3.0/1232=73, 5.0=55...(15) H ARG 123 - HG3 ARG 103 far 2 97 3 - 4.0-7.8 H LEU 118 - HG3 ARG 103 far 0 87 0 - 6.5-11.3 H LEU 118 - HG3 ARG 123 far 0 83 0 - 7.9-12.0 H ALA 61 - HG3 ARG 423 far 0 64 0 - 9.6-17.1 Violated in 2 structures by 0.03 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 1 out of 14 assignments used, quality = 0.81: H ARG 103 + HG2 ARG 103 OK 81 85 95 100 1.9-3.8 235=84, 3.0/3545=68, 3562/1.8=66, 1963/2.5=59...(18) HZ2 TRP 72 - HG LEU 386 far 7 60 13 - 2.1-13.7 HH2 TRP 72 - HG LEU 86 far 2 44 5 - 3.6-9.7 HH2 TRP 72 - HG LEU 386 far 1 44 3 - 2.5-12.8 HZ2 TRP 72 - HG LEU 86 far 0 60 0 - 4.2-10.3 H ILE 100 - HG2 ARG 103 far 0 93 0 - 4.5-6.2 QE PHE 47 - HG LEU 386 far 0 63 0 - 5.0-14.7 H ILE 100 - HG2 ARG 123 far 0 87 0 - 5.3-10.1 H ARG 103 - HG2 ARG 423 far 0 78 0 - 6.5-24.5 QE PHE 47 - HG LEU 86 far 0 63 0 - 6.9-13.0 H ARG 103 - HG2 ARG 123 far 0 78 0 - 7.5-12.3 H ILE 100 - HG2 ARG 423 far 0 87 0 - 7.7-22.3 H GLU 67 - HG LEU 386 far 0 58 0 - 8.4-16.5 H GLU 67 - HG LEU 86 far 0 58 0 - 9.2-16.3 Violated in 2 structures by 0.03 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.86: H ARG 123 + HG2 ARG 123 OK 86 91 95 100 1.9-4.1 1300/2.5=82, 4043/1.8=73, 3.0/4034=59, 1301=53...(15) H ARG 123 - HG2 ARG 103 far 0 97 0 - 4.3-9.1 H LEU 118 - HG2 ARG 103 far 0 87 0 - 6.2-11.4 H LEU 118 - HG2 ARG 123 far 0 80 0 - 7.9-10.3 H ALA 61 - HG2 ARG 423 far 0 62 0 - 8.5-16.4 H LEU 118 - HG2 ARG 403 far 0 87 0 - 9.8-20.4 Violated in 3 structures by 0.02 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 13 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.6 4.0=78, 3568/1.8=70, 239/3.0=69, 235/2.9=68...(21) H ILE 100 - HB3 ARG 103 far 0 100 0 - 4.3-7.6 H ILE 100 - HB2 ARG 124 far 0 45 0 - 5.2-15.3 H ARG 103 - HB2 ARG 124 far 0 46 0 - 5.9-16.0 QE PHE 47 - QB ARG 46 far 0 56 0 - 5.9-8.2 QE PHE 47 - QB ARG 346 far 0 56 0 - 5.9-11.5 H ARG 103 - HB2 ARG 424 far 0 46 0 - 6.4-29.4 H GLU 67 - QB ARG 46 far 0 29 0 - 6.5-12.2 H GLU 67 - QB ARG 346 far 0 29 0 - 7.2-14.9 HZ2 TRP 72 - QB ARG 346 far 0 59 0 - 8.1-16.4 H ILE 100 - HB2 ARG 424 far 0 45 0 - 9.0-28.2 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 9.1-13.0 H TRP 72 - QB ARG 46 far 0 55 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 3567 from c13no.peaks (7.98, 1.92, 31.19 ppm; 3.96 A): 2 out of 12 assignments used, quality = 0.95: H VAL 104 + HB3 ARG 103 OK 94 97 98 99 2.1-3.4 3569/1.8=75, 4.7=62, 486/3566=59, 3561/3.3=39...(12) H ARG 124 + HB2 ARG 124 OK 25 26 95 100 2.3-4.0 4.0=95, 1338/1.8=57, 1339/2.5=43, ~573=33...(11) H GLY 121 - HB3 ARG 103 far 2 97 3 - 3.0-8.1 H ARG 124 - HB3 ARG 103 far 0 71 0 - 4.2-9.9 H GLY 121 - HB2 ARG 124 far 0 41 0 - 5.2-9.8 H GLU 41 - QB ARG 346 far 0 53 0 - 7.4-21.1 H VAL 104 - HB2 ARG 124 far 0 41 0 - 7.7-15.3 H VAL 104 - HB2 ARG 424 far 0 41 0 - 7.9-27.7 H GLY 121 - HB3 ARG 403 far 0 97 0 - 8.4-20.9 H ARG 124 - HB3 ARG 403 far 0 71 0 - 8.9-25.3 H ARG 70 - QB ARG 46 far 0 52 0 - 9.1-13.5 H GLU 41 - QB ARG 46 far 0 53 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.80 A increased from 3.58 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.1-3.6 4.0=86, 3566/1.8=77, 239/3.0=73, 235/2.9=71...(21) H ILE 100 - HB2 ARG 103 far 0 100 0 - 4.5-6.9 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 4 assignments used, quality = 0.94: H VAL 104 + HB2 ARG 103 OK 94 97 98 100 2.0-3.9 3.6/443=66, 4.7=63, 3567/1.8=60, 486/3568=57...(15) H GLY 121 - HB2 ARG 103 far 2 97 3 - 3.8-8.0 H ARG 124 - HB2 ARG 103 far 0 71 0 - 4.6-9.8 H GLY 121 - HB2 ARG 403 far 0 97 0 - 9.7-20.8 Violated in 2 structures by 0.01 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 2 out of 5 assignments used, quality = 0.98: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.6-4.8 5.3=78, 3.0/3572=57, ~486=49, ~3569=43...(17) HA LEU 118 + HA VAL 104 OK 73 73 100 100 3.2-4.5 3.0/3586=69, 3.9/3941=60, ~3593=56, 3.9/3938=53...(11) HA LEU 118 - HA VAL 404 far 0 73 0 - 6.6-15.3 HA GLU 99 - HA VAL 104 far 0 89 0 - 8.7-10.6 HA PRO 98 - HA VAL 104 far 0 99 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 8 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 2.2-3.5 488=100, 1.7/489=97, 2.3/3588=72, 512/3.6=60...(12) HE22 GLN 59 - HA VAL 404 far 0 93 0 - 6.3-11.1 HZ PHE 92 - HA VAL 104 far 0 99 0 - 6.7-11.7 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 6.7-16.3 QD PHE 92 - HA VAL 104 far 0 87 0 - 7.7-11.2 HZ PHE 92 - HA VAL 404 far 0 99 0 - 8.6-16.0 HE22 GLN 107 - HA VAL 404 far 0 100 0 - 9.6-14.9 QD PHE 92 - HA VAL 404 far 0 87 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.48 A increased from 5.15 A): 1 out of 2 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 5.0-5.5 486/3.0=99, 495/3.6=76, 6.0=76, 3583/2.3=72...(13) H ILE 100 - HA VAL 104 far 0 100 0 - 7.4-8.8 Violated in 2 structures by 0.00 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 5 assignments used, quality = 0.96: HE21 GLN 107 + HA VAL 104 OK 92 100 93 100 2.1-4.7 489=100, 1.7/488=81, 2.3/3588=51, 1239/3586=40...(14) H GLN 107 + HA VAL 104 OK 52 81 65 98 3.6-5.0 528=53, 509/3.6=40, 4.4/3588=38, 1235/2.3=34...(11) H GLN 107 - HA VAL 404 far 0 81 0 - 6.7-17.4 H SER 111 - HA VAL 404 far 0 60 0 - 7.6-15.4 H SER 111 - HA VAL 104 far 0 60 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.7-2.9 3.0=100 H GLY 121 - HA VAL 104 far 2 97 3 - 3.9-6.5 H ARG 124 - HA VAL 104 far 0 71 0 - 8.1-11.7 H GLY 121 - HA VAL 404 far 0 97 0 - 8.2-18.5 H VAL 104 - HA VAL 404 far 0 97 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 H GLN 105 - HA VAL 404 far 0 100 0 - 7.8-16.1 H GLU 60 - HA VAL 104 far 0 100 0 - 9.8-20.6 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=95, 726/1.9=86, 494/3577=43, 738/3598=24...(10) H GLY 121 - HB VAL 104 far 0 97 0 - 4.2-7.2 H ARG 124 - HB3 PRO 398 far 0 45 0 - 4.4-30.5 H GLY 121 - HB3 PRO 398 far 0 68 0 - 6.7-26.6 H GLY 121 - HB VAL 404 far 0 97 0 - 7.5-17.3 H ARG 124 - HB VAL 104 far 0 71 0 - 8.2-12.9 H VAL 104 - HB3 PRO 98 far 0 68 0 - 8.3-10.2 H VAL 104 - HB VAL 404 far 0 97 0 - 9.2-14.4 H ARG 124 - HB3 PRO 98 far 0 45 0 - 9.5-18.6 Violated in 2 structures by 0.01 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 4.18 A increased from 3.94 A): 1 out of 5 assignments used, quality = 0.97: H GLN 105 + HB VAL 104 OK 97 100 98 100 2.5-4.1 1219/1.9=93, 4.4=84, 637/728=69, ~3601=45...(14) H GLN 105 - HB VAL 404 far 0 100 0 - 7.6-15.1 H GLU 60 - HB VAL 104 far 0 100 0 - 7.7-18.5 H GLN 105 - HB3 PRO 98 far 0 74 0 - 8.7-11.2 H GLU 60 - HB VAL 404 far 0 100 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.39 A increased from 3.90 A): 2 out of 8 assignments used, quality = 0.85: HA LEU 118 + QQG VAL 104 OK 68 73 95 98 3.3-4.6 3.0/3593=81, 3.0/3595=48, ~3586=35, 3570/2.3=26...(10) HA ARG 103 + QQG VAL 104 OK 51 93 55 100 4.3-4.7 4.5=93, 3.6/726=78, 3.0/3583=47, 443/5.2=45...(24) HA LEU 118 - QQG VAL 404 far 2 73 3 - 3.8-11.1 HA PRO 98 - QQG VAL 104 far 0 99 0 - 5.3-6.4 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.0-7.0 HA PRO 98 - QQG VAL 404 far 0 99 0 - 8.5-12.8 HA ARG 103 - QQG VAL 404 far 0 93 0 - 9.1-11.7 HA LEU 86 - QQG VAL 404 far 0 78 0 - 9.5-15.7 Violated in 0 structures by 0.00 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 2 out of 8 assignments used, quality = 0.73: HE22 GLN 107 + QQG VAL 104 OK 65 65 100 99 3.6-4.7 ~489=58, 488/2.3=51, ~3588=40, ~3573=36...(11) HE22 GLN 59 + QQG VAL 104 OK 25 95 48 55 2.7-10.7 3353/3591=33, 3521/3501=19, 3347/3592=10, 4101/4093=5 H LEU 96 - QQG VAL 104 far 15 99 15 - 4.0-7.4 QD PHE 92 - QQG VAL 104 far 7 98 8 - 3.9-6.2 HE22 GLN 59 - QQG VAL 404 lone 1 95 45 3 3.7-6.7 1687/1681=2 QD PHE 92 - QQG VAL 404 far 0 98 0 - 5.7-8.5 HE22 GLN 107 - QQG VAL 404 far 0 65 0 - 6.5-10.4 H LEU 96 - QQG VAL 404 far 0 99 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 5.50 A increased from 4.97 A): 1 out of 3 assignments used, quality = 0.87: QE PHE 92 + QQG VAL 104 OK 87 100 90 96 2.2-5.8 165/3591=80, 167/3592=76, 1688/1681=23 QE PHE 92 - QQG VAL 404 lone 2 100 28 7 5.1-8.4 1688/1681=6 QD PHE 50 - QQG VAL 404 far 0 60 0 - 9.0-10.6 Violated in 5 structures by 0.03 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.4-2.4 3.5=100 H GLU 60 - QQG VAL 104 far 0 100 0 - 5.8-13.6 H GLN 105 - QQG VAL 404 far 0 100 0 - 6.5-10.0 H GLU 60 - QQG VAL 404 far 0 100 0 - 7.7-10.3 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 8 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.5-2.0 3.2=100 H ALA 115 - QQG VAL 104 far 0 81 0 - 3.5-4.9 H GLY 121 - QQG VAL 104 far 0 100 0 - 4.2-5.7 H ALA 115 - QQG VAL 404 far 0 81 0 - 4.5-7.0 H GLY 121 - QQG VAL 404 far 0 100 0 - 4.8-13.0 H GLY 128 - QQG VAL 104 far 0 63 0 - 7.2-16.8 H VAL 104 - QQG VAL 404 far 0 100 0 - 7.3-9.6 H GLY 128 - QQG VAL 404 far 0 63 0 - 7.8-23.3 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 5 assignments used, quality = 0.98: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.1-3.8 486/726=90, 230/1211=67, 239/4.5=66, 5.4=63...(23) H ILE 100 + QQG VAL 104 OK 24 100 25 98 4.1-5.2 234/3591=60, 6.2/3597=38, ~737=34, 284/3592=32...(12) H ARG 103 - QQG VAL 404 far 0 97 0 - 8.9-10.8 H ILE 100 - QQG VAL 404 far 0 100 0 - 9.4-11.6 QE PHE 47 - QQG VAL 404 far 0 100 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 2 out of 6 assignments used, quality = 0.99: H GLN 107 + QQG VAL 104 OK 95 96 100 100 3.7-4.7 528/2.3=73, 509/1219=60, 490/5.6=48, 1235=38...(10) HE21 GLN 107 + QQG VAL 104 OK 74 96 78 100 3.4-5.6 489/2.3=83, ~488=64, 1.7/3579=62, 1239/3593=62...(12) H SER 111 - QQG VAL 404 far 2 83 3 - 4.2-10.3 H SER 111 - QQG VAL 104 far 0 83 0 - 5.2-8.1 H GLN 107 - QQG VAL 404 far 0 96 0 - 6.2-11.4 HE21 GLN 107 - QQG VAL 404 far 0 96 0 - 6.8-11.5 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.50 A increased from 5.20 A): 0 out of 2 assignments used, quality = 0.00: H LEU 122 - QQG VAL 104 poor 19 89 63 34 4.4-6.0 3963/3946=33 H LEU 122 - QQG VAL 404 far 0 89 0 - 6.8-13.9 Violated in 8 structures by 0.09 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 118 + HA VAL 104 OK 100 100 100 100 1.6-3.1 3593/2.3=79, 3.1/3941=65, 3.1/3938=57, 1239/489=48...(10) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.3-6.9 QB ALA 102 - HA VAL 404 far 0 83 0 - 7.5-16.7 HB3 LEU 118 - HA VAL 404 far 0 100 0 - 8.1-13.1 Violated in 0 structures by 0.00 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 4 assignments used, quality = 0.00: QG GLU 125 + HA VAL 404 far 0 63 0 - 6.2-25.8 QG GLU 125 + HA VAL 104 far 0 63 0 - 6.4-15.1 QG GLU 99 + HA VAL 104 far 0 99 0 - 8.1-9.5 HB2 PRO 126 + HA VAL 404 far 0 83 0 - 10.0-29.7 Violated in 20 structures by 3.97 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 5.50 A increased from 4.62 A): 1 out of 6 assignments used, quality = 0.87: QG GLN 107 + HA VAL 104 OK 87 100 88 100 3.1-5.8 2.3/489=94, 2.3/488=94, 3936/3941=75, 3934/3938=56...(9) HG3 GLN 59 - HA VAL 104 far 0 96 0 - 7.3-18.8 HG3 GLN 59 - HA VAL 404 far 0 96 0 - 7.8-14.0 HG2 GLU 113 - HA VAL 404 far 0 63 0 - 8.8-18.0 QG GLN 107 - HA VAL 404 far 0 100 0 - 9.3-14.6 HG2 GLU 113 - HA VAL 104 far 0 63 0 - 9.7-14.0 Violated in 5 structures by 0.03 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 4.97 A increased from 3.97 A): 1 out of 4 assignments used, quality = 0.95: QD1 LEU 96 + HB VAL 104 OK 95 100 95 100 3.4-5.2 3591/1.9=100, ~3592=67, 3590/3.0=58, 725/728=54...(9) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 5.8-8.6 QD1 LEU 96 - HB VAL 404 far 0 100 0 - 6.5-10.2 QD1 LEU 96 - HB3 PRO 398 far 0 74 0 - 7.3-14.8 Violated in 2 structures by 0.02 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.50 A increased from 5.21 A): 1 out of 2 assignments used, quality = 0.37: QD1 LEU 96 + HA VAL 104 OK 37 100 38 100 4.6-6.9 3591/2.3=100, 3589/3.0=78, 3356/3.0=75, ~3592=72 QD1 LEU 96 - HA VAL 404 far 0 100 0 - 8.0-11.2 Violated in 13 structures by 0.51 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 2 assignments used, quality = 0.86: QD1 LEU 96 + QQG VAL 104 OK 86 100 93 93 1.7-3.2 2.1/3592=37, 3331/3501=33, 3589/1.9=23, 3356/3.2=19...(16) QD1 LEU 96 - QQG VAL 404 far 0 100 0 - 5.0-7.0 Violated in 2 structures by 0.02 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 96 + QQG VAL 104 OK 87 100 88 100 1.9-4.4 2.1/3591=94, 1752/3501=42, ~3589=40, 167/3580=33...(18) QD2 LEU 96 - QQG VAL 404 far 0 100 0 - 4.9-8.2 Violated in 3 structures by 0.04 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.77: HB3 LEU 118 + QQG VAL 104 OK 77 92 95 88 1.7-3.5 1.8/3595=43, 3586/2.3=28, 3.0/3578=21, ~3941=18...(11) QB ALA 102 - QQG VAL 104 far 0 100 0 - 4.0-4.8 HB3 LEU 118 - QQG VAL 404 far 0 92 0 - 4.8-9.8 QB ALA 102 - QQG VAL 404 far 0 100 0 - 6.3-10.9 QB ALA 55 - QQG VAL 104 far 0 87 0 - 8.8-16.3 QB ALA 55 - QQG VAL 404 far 0 87 0 - 9.9-12.0 Violated in 2 structures by 0.03 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 15 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB2 ARG 103 - QQG VAL 104 far 0 60 0 - 3.0-4.7 HB2 PRO 109 - QQG VAL 104 far 0 73 0 - 3.0-6.4 HB3 GLN 101 - QQG VAL 104 far 0 90 0 - 3.2-4.7 HB2 PRO 109 - QQG VAL 404 far 0 73 0 - 4.8-9.1 HB VAL 104 - QQG VAL 404 far 0 100 0 - 5.7-9.1 QB ARG 123 - QQG VAL 404 far 0 99 0 - 5.7-14.6 QB ARG 123 - QQG VAL 104 far 0 99 0 - 6.1-7.8 HB3 GLN 101 - QQG VAL 404 far 0 90 0 - 6.7-10.7 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.0-8.1 HB2 ARG 103 - QQG VAL 404 far 0 60 0 - 8.0-12.2 HB3 PRO 126 - QQG VAL 404 far 0 92 0 - 8.5-20.4 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 8.6-15.0 HB3 PRO 98 - QQG VAL 404 far 0 78 0 - 9.1-14.3 HB2 LEU 65 - QQG VAL 404 far 0 83 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 2 out of 20 assignments used, quality = 0.90: HB2 LEU 118 + QQG VAL 104 OK 77 85 100 91 1.6-2.5 1.8/3593=66, ~3586=23, 3.0/3578=19, ~3941=16...(11) QB GLN 105 + QQG VAL 104 OK 56 99 58 98 2.8-3.7 1216/1219=51, 2.5/3601=51, 2.1/3504=50, 3600=42...(11) HG2 PRO 109 - QQG VAL 104 far 2 100 3 - 1.7-6.0 QB GLU 114 - QQG VAL 404 far 0 96 0 - 3.6-7.5 QB GLN 59 - QQG VAL 104 far 0 99 0 - 4.1-11.3 HG2 PRO 109 - QQG VAL 404 far 0 100 0 - 4.1-10.3 HB2 LEU 118 - QQG VAL 404 far 0 85 0 - 4.4-8.9 QB GLU 114 - QQG VAL 104 far 0 96 0 - 4.4-6.2 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 4.5-10.3 QB GLN 105 - QQG VAL 404 far 0 99 0 - 4.5-10.5 HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 4.6-6.1 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 4.7-6.4 QB GLN 59 - QQG VAL 404 far 0 99 0 - 5.8-8.4 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 6.6-10.1 HB2 PRO 112 - QQG VAL 404 far 0 100 0 - 6.8-11.1 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 7.0-15.0 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.1-9.3 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 8.9-11.8 HG3 PRO 97 - QQG VAL 404 far 0 100 0 - 9.3-11.8 QB GLU 85 - QQG VAL 404 far 0 81 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 5.02 A increased from 4.01 A): 1 out of 9 assignments used, quality = 0.85: HG2 GLN 101 + QQG VAL 104 OK 85 100 85 100 3.4-5.2 3.8/3597=79, 3503/3591=66, 437/3517=52, 5.5/1211=48...(14) HB2 PRO 58 - QQG VAL 104 poor 17 73 23 - 4.2-10.7 HG2 GLU 114 - QQG VAL 104 lone 4 81 33 16 3.6-7.3 6.2/1681=15 HB2 PRO 58 - QQG VAL 404 far 4 73 5 - 4.8-6.2 HG2 GLU 114 - QQG VAL 404 far 2 81 3 - 3.3-9.2 HG2 GLN 101 - QQG VAL 404 far 0 100 0 - 7.0-10.8 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 7.0-8.2 HG3 GLU 60 - QQG VAL 104 far 0 92 0 - 8.8-16.6 HB2 PRO 98 - QQG VAL 404 far 0 57 0 - 9.9-14.2 Violated in 1 structures by 0.01 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.87: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.5-2.7 3501=82, 738/726=46, 3500/3591=44, 3.6/1211=40...(16) HD3 PRO 109 - QQG VAL 104 far 12 83 15 - 3.3-5.8 HD3 PRO 109 - QQG VAL 404 far 0 83 0 - 4.2-10.5 HA GLN 101 - QQG VAL 404 far 0 87 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 5.24 A increased from 4.19 A): 1 out of 5 assignments used, quality = 0.78: HA GLN 101 + HB VAL 104 OK 78 87 90 100 2.4-5.3 3597/1.9=100, 738/728=77, 516/3577=61, ~3517=55...(9) HD3 PRO 109 - HB VAL 104 far 0 83 0 - 5.4-8.6 HD3 PRO 109 - HB VAL 404 far 0 83 0 - 5.4-15.5 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 6.4-7.9 HA GLN 101 - HB VAL 404 far 0 87 0 - 7.7-14.1 Violated in 1 structures by 0.00 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 0 out of 27 assignments used, quality = 0.00: QD2 LEU 118 + QG GLN 405 far 7 99 8 - 1.7-11.0 HB3 LEU 96 + HG2 GLN 101 far 5 62 8 - 3.1-6.4 QD1 ILE 100 + HG2 GLN 401 far 3 34 8 - 3.1-14.9 QD2 LEU 118 + QG GLN 105 far 2 99 3 - 3.4-7.8 QD1 LEU 118 + QG GLN 405 far 2 76 3 - 3.2-12.9 QD1 LEU 118 + QG GLN 105 far 0 76 0 - 3.8-7.5 QG2 ILE 100 + HG2 GLN 401 far 0 64 0 - 4.0-16.2 QG2 ILE 100 + QG GLN 405 far 0 98 0 - 4.1-15.9 QD1 LEU 93 + QG GLN 105 far 0 68 0 - 4.2-7.0 QD1 ILE 100 + HG2 GLN 101 far 0 34 0 - 4.3-7.2 QD1 LEU 93 + HG2 GLN 401 far 0 39 0 - 4.4-10.4 QD1 LEU 93 + QG GLN 405 far 0 68 0 - 4.5-9.0 QD1 ILE 100 + QG GLN 405 far 0 60 0 - 4.6-14.9 QD1 LEU 93 + HG2 GLN 101 far 0 39 0 - 5.3-8.9 HB3 LEU 96 + QG GLN 105 far 0 97 0 - 5.5-11.1 HB3 LEU 96 + HG2 GLN 401 far 0 62 0 - 5.8-13.5 QG2 ILE 100 + HG2 GLN 101 far 0 64 0 - 5.9-7.8 QG2 ILE 100 + QG GLN 105 far 0 98 0 - 6.5-9.5 HB3 LEU 96 + QG GLN 405 far 0 97 0 - 7.0-13.5 QD1 ILE 100 + QG GLN 105 far 0 60 0 - 7.2-10.1 QD1 LEU 118 + HG2 GLN 101 far 0 44 0 - 7.6-11.7 QD2 LEU 118 + HG2 GLN 101 far 0 66 0 - 7.8-10.8 QD2 LEU 118 + HG2 GLN 401 far 0 66 0 - 7.8-12.9 QG1 VAL 88 + QG GLN 405 far 0 100 0 - 8.1-14.9 QG1 VAL 88 + QG GLN 105 far 0 100 0 - 8.6-13.2 QD1 LEU 118 + HG2 GLN 401 far 0 44 0 - 8.8-15.2 QG1 VAL 88 + HG2 GLN 401 far 0 68 0 - 8.9-15.3 Violated in 8 structures by 0.14 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.63 A increased from 3.42 A): 1 out of 11 assignments used, quality = 0.59: QQG VAL 104 + QB GLN 105 OK 59 60 100 98 2.8-3.7 3.5/1216=59, 3504/2.1=53, 4.7=47, 3.2/3604=36...(11) QD2 LEU 118 - QB GLN 405 far 5 93 5 - 2.8-11.4 QD2 LEU 118 - QB GLN 105 far 5 93 5 - 3.6-7.7 QQG VAL 104 - QB GLN 405 far 0 60 0 - 4.5-10.5 QG2 ILE 100 - QB GLN 405 far 0 100 0 - 5.1-16.4 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 5.7-8.9 QD1 ILE 100 - QB GLN 405 far 0 81 0 - 5.9-15.7 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 5.9-8.8 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 6.4-10.3 HB3 LEU 96 - QB GLN 405 far 0 85 0 - 8.7-14.7 QG1 VAL 88 - QB GLN 405 far 0 99 0 - 9.7-15.2 Violated in 1 structures by 0.00 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 10 assignments used, quality = 0.98: QQG VAL 104 + HA GLN 105 OK 98 100 100 98 2.6-3.0 1219/3.0=59, 4.7=43, 3504/3.3=41, 3595/2.5=28...(12) QQG VAL 104 - HA GLN 405 far 0 100 0 - 5.1-10.5 QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.7-9.5 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 6.4-10.2 QD1 LEU 122 - HA GLN 405 far 0 100 0 - 6.5-17.3 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 6.7-10.0 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 6.7-11.0 QG2 ILE 100 - HA GLN 405 far 0 60 0 - 7.0-17.5 QD1 ILE 100 - HA GLN 405 far 0 98 0 - 7.4-16.7 QD2 LEU 122 - HA GLN 405 far 0 100 0 - 8.3-19.9 Violated in 0 structures by 0.00 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.7-2.9 3.0=100 H GLN 105 - HA GLN 405 far 0 100 0 - 8.7-14.3 Violated in 0 structures by 0.00 A. Peak 3603 from c13no.peaks (8.59, 2.09, 28.70 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.1-2.9 3.2=100 H GLN 105 - QB GLN 405 far 0 99 0 - 8.6-14.1 Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.77 A increased from 4.24 A): 1 out of 5 assignments used, quality = 0.82: H VAL 104 + QB GLN 105 OK 82 89 93 100 3.8-4.9 494/1216=89, 3.2/3600=81, ~3504=50, 6.0=49...(11) H ARG 124 - QB GLN 405 far 2 85 3 - 4.2-24.9 H GLY 121 - QB GLN 405 lone 0 89 48 1 2.2-20.1 H VAL 104 - QB GLN 405 far 0 89 0 - 6.5-16.1 H GLY 121 - QB GLN 105 far 0 89 0 - 8.3-10.7 Violated in 4 structures by 0.01 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.86: H GLN 105 + QG GLN 105 OK 86 99 88 100 1.6-3.9 1215=88, 1216/2.1=85, 3.0/460=64, 1219/5.3=29...(11) H GLN 105 - HG2 GLN 101 far 0 65 0 - 4.9-8.2 H GLU 60 - HG2 GLN 101 far 0 66 0 - 7.0-19.5 H GLN 105 - QG GLN 405 far 0 99 0 - 7.3-13.7 H GLU 60 - QG GLN 105 far 0 99 0 - 9.3-18.7 Violated in 2 structures by 0.01 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 5.50 A increased from 4.96 A): 1 out of 13 assignments used, quality = 0.87: QG GLN 105 + QA GLY 106 OK 87 87 100 100 3.9-5.5 5.5=98, 1215/5.2=65, 460/4.5=61, 3504/5.9=57 HG2 GLN 101 - QA GLY 421 far 2 67 3 - 5.1-20.9 QG GLN 105 - QA GLY 421 lone 0 55 43 1 1.7-19.0 HB2 PRO 98 - QA GLY 421 far 0 56 0 - 5.9-25.5 QG GLN 105 - QA GLY 406 far 0 87 0 - 6.9-15.0 HG2 GLU 114 - QA GLY 106 far 0 99 0 - 7.3-12.4 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 8.1-11.5 HG2 GLU 114 - QA GLY 121 far 0 67 0 - 8.8-12.4 HB2 PRO 58 - QA GLY 421 far 0 64 0 - 8.8-11.7 HB2 PRO 98 - QA GLY 106 far 0 89 0 - 8.9-13.2 HG2 GLU 114 - QA GLY 406 far 0 99 0 - 8.9-14.9 QG GLN 105 - QA GLY 121 far 0 55 0 - 9.1-11.5 HG2 GLU 114 - QA GLY 421 far 0 67 0 - 9.1-15.8 Violated in 3 structures by 0.00 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 5.50 A increased from 4.90 A): 1 out of 25 assignments used, quality = 0.65: HG LEU 122 + QA GLY 121 OK 65 69 95 100 3.3-5.9 4003=99, 3988/2.5=97, ~3995=72, ~1326=72...(16) HG LEU 118 - QA GLY 106 far 15 99 15 - 4.8-8.5 HB VAL 104 - QA GLY 121 poor 13 43 30 - 5.0-7.7 HB3 ARG 103 - QA GLY 121 poor 12 44 28 - 1.9-8.0 HB3 ARG 103 - QA GLY 106 far 9 73 13 - 4.8-6.6 HB3 GLU 125 - QA GLY 121 poor 8 69 40 28 1.9-9.7 1337/8.2=27 HG LEU 118 - QA GLY 121 far 5 69 8 - 4.9-7.3 HB3 GLU 125 - QA GLY 406 far 5 100 5 - 4.3-28.4 HG LEU 122 - QA GLY 106 far 5 99 5 - 5.5-9.7 HB3 GLN 101 - QA GLY 421 far 3 65 5 - 2.6-20.5 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.0-6.9 HG LEU 118 - QA GLY 406 far 0 99 0 - 6.1-16.3 HB3 ARG 103 - QA GLY 421 far 0 44 0 - 6.3-20.0 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 7.0-9.5 HB VAL 104 - QA GLY 421 far 0 43 0 - 7.3-16.9 HB3 GLU 113 - QA GLY 421 far 0 48 0 - 7.6-18.1 HG LEU 118 - QA GLY 421 far 0 69 0 - 7.9-15.5 HB3 GLU 113 - QA GLY 121 far 0 48 0 - 7.9-13.7 HG LEU 122 - QA GLY 406 far 0 99 0 - 8.5-22.4 HB VAL 104 - QA GLY 406 far 0 71 0 - 8.6-17.0 HB3 ARG 103 - QA GLY 406 far 0 73 0 - 8.8-19.5 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 9.1-16.7 HB3 GLN 101 - QA GLY 121 far 0 65 0 - 9.1-13.3 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 9.2-14.2 HB3 GLU 113 - QA GLY 406 far 0 78 0 - 10.0-19.9 Violated in 1 structures by 0.02 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.50 A increased from 5.33 A): 1 out of 5 assignments used, quality = 0.41: HB3 LEU 122 + QA GLY 121 OK 41 48 85 100 5.3-5.6 5.2=100 HB3 LEU 122 - QA GLY 106 far 0 78 0 - 6.5-10.6 HG12 ILE 100 - QA GLY 421 far 0 61 0 - 7.2-18.6 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 7.6-9.9 HG12 ILE 100 - QA GLY 106 far 0 93 0 - 9.2-10.4 Violated in 12 structures by 0.05 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 3 out of 20 assignments used, quality = 0.99: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.6-5.0 5.9=68, 3601/4.5=67, 1219/5.2=64, 3504/5.5=55...(12) QD1 LEU 122 + QA GLY 121 OK 50 62 80 100 2.4-5.5 3995/2.5=87, 5.6=80, 2.1/4003=76, ~1324=72...(19) QD2 LEU 122 + QA GLY 121 OK 33 61 55 100 3.0-5.8 3991/2.5=81, 5.6=80, 2.1/4003=76, ~1324=72...(19) QQG VAL 104 - QA GLY 121 poor 15 65 23 - 4.6-6.3 QG2 ILE 100 - QA GLY 121 far 8 55 15 - 4.5-6.9 QQG VAL 104 - QA GLY 421 far 5 65 8 - 4.3-12.7 QD1 LEU 122 - QA GLY 106 lone 0 95 33 1 3.5-8.2 QD2 LEU 122 - QA GLY 106 lone 0 93 23 1 4.0-8.7 QD1 ILE 100 - QA GLY 121 far 0 70 0 - 5.8-8.0 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 6.4-9.5 QD1 LEU 122 - QA GLY 421 far 0 62 0 - 6.9-16.9 QG2 ILE 100 - QA GLY 421 far 0 55 0 - 7.0-15.8 QQG VAL 104 - QA GLY 406 far 0 97 0 - 7.2-11.6 QD1 ILE 100 - QA GLY 421 far 0 70 0 - 7.7-14.4 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 7.7-10.2 QD1 LEU 122 - QA GLY 406 far 0 95 0 - 7.9-17.6 QD2 LEU 122 - QA GLY 421 far 0 61 0 - 7.9-18.2 QD2 LEU 122 - QA GLY 406 far 0 93 0 - 8.4-19.9 QG2 ILE 100 - QA GLY 406 far 0 87 0 - 8.4-17.7 QD1 ILE 100 - QA GLY 406 far 0 100 0 - 9.5-17.2 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + QA GLY 421 far 0 46 0 - 8.7-22.7 Violated in 20 structures by 14.67 A. Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 11 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.6-2.9 2.6=100 HE21 GLN 107 + QA GLY 106 OK 74 87 88 97 2.2-5.3 506=68, 1.7/503=66, ~1232=41, 492/2.5=22...(7) HE21 GLN 107 - QA GLY 121 far 7 55 13 - 2.3-7.8 H GLN 107 - QA GLY 421 far 0 69 0 - 5.3-20.7 H GLN 107 - QA GLY 121 far 0 69 0 - 5.9-9.9 HE21 GLN 107 - QA GLY 406 far 0 87 0 - 6.7-19.0 HE21 GLN 107 - QA GLY 421 far 0 55 0 - 7.6-19.6 H GLN 107 - QA GLY 406 far 0 99 0 - 8.7-15.8 H SER 111 - QA GLY 406 far 0 93 0 - 9.6-15.2 H SER 111 - QA GLY 106 far 0 93 0 - 9.8-12.5 H SER 111 - QA GLY 421 far 0 61 0 - 9.9-16.8 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 6 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.6-2.9 2.5=100 HE21 GLN 101 - QA GLY 421 far 0 37 0 - 5.6-18.2 H LEU 122 - QA GLY 106 far 0 100 0 - 7.0-9.4 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 7.4-11.9 H LEU 122 - QA GLY 406 far 0 100 0 - 7.8-22.5 HE21 GLN 101 - QA GLY 121 far 0 37 0 - 8.4-14.9 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 14 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 far 2 39 5 - 3.5-6.0 H VAL 104 - QA GLY 121 far 0 66 0 - 4.2-8.3 H VAL 104 - QA GLY 421 far 0 66 0 - 4.7-19.1 H VAL 104 - QA GLY 106 far 0 98 0 - 4.9-5.6 H GLY 121 - QA GLY 406 far 0 98 0 - 6.2-21.5 H ARG 124 - QA GLY 406 far 0 65 0 - 6.3-26.2 H GLY 121 - QA GLY 106 far 0 98 0 - 7.4-10.6 H ALA 115 - QA GLY 106 far 0 63 0 - 8.5-10.8 H ALA 115 - QA GLY 406 far 0 63 0 - 9.0-14.5 H ALA 115 - QA GLY 121 far 0 37 0 - 9.1-10.7 H ARG 124 - QA GLY 106 far 0 65 0 - 9.2-13.4 H VAL 104 - QA GLY 406 far 0 98 0 - 9.4-17.0 H ALA 115 - QA GLY 421 far 0 37 0 - 9.4-14.8 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 4.1-4.6 597/2.5=96, 5.1=92, 594/2.5=74, 1494/5.3=58...(10) H ASP 120 - QA GLY 406 far 0 98 0 - 5.4-20.3 H ASP 120 - QA GLY 106 far 0 98 0 - 8.6-10.9 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 7 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.5-3.4 3935=99, 3936/2.1=65, 2.1/3933=54, ~3934=30...(15) QD2 LEU 118 + QB GLN 107 OK 65 97 68 99 1.7-4.7 2.1/3935=74, 3933=62, 3934/2.1=43, ~3936=39...(13) QD1 LEU 118 - QB GLN 407 far 2 99 3 - 3.4-10.6 QD2 LEU 118 - QB GLN 407 far 2 97 3 - 2.8-9.4 QD1 LEU 93 - QB GLN 107 far 0 97 0 - 5.6-9.8 QD1 LEU 93 - QB GLN 407 far 0 97 0 - 6.4-9.7 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 6.7-10.8 Violated in 0 structures by 0.00 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 5.10 A increased from 4.80 A): 1 out of 2 assignments used, quality = 0.64: HD3 PRO 109 + QB GLN 107 OK 64 73 95 92 2.1-5.2 529/3.3=56, 6.6=45, ~3707=44, 3670/3933=22 HD3 PRO 109 - QB GLN 407 far 2 73 3 - 4.2-13.4 Violated in 1 structures by 0.00 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 20 assignments used, quality = 0.00: QG1 VAL 88 + HA ALA 361 far 0 62 0 - 4.5-8.8 QQG VAL 104 + HA ARG 108 far 0 57 0 - 4.8-7.0 QD2 LEU 122 + HA GLN 107 far 0 95 0 - 4.8-12.4 QQG VAL 104 + HA ARG 408 far 0 57 0 - 4.8-12.5 QD1 LEU 122 + HA GLN 107 far 0 96 0 - 4.9-10.8 QG1 VAL 88 + HA ALA 61 far 0 62 0 - 5.5-8.3 QQG VAL 104 + HA GLN 107 far 0 98 0 - 5.6-6.5 QQG VAL 104 + HA GLN 407 far 0 98 0 - 7.7-12.8 QD1 LEU 122 + HA ARG 408 far 0 54 0 - 7.8-19.0 QD1 LEU 122 + HA ARG 108 far 0 54 0 - 7.9-13.0 QD2 LEU 122 + HA ARG 108 far 0 53 0 - 8.3-14.4 QG2 ILE 100 + HA GLN 107 far 0 85 0 - 9.0-12.8 QD1 ILE 100 + HA ALA 61 far 0 96 0 - 9.1-15.3 QD2 LEU 122 + HA ARG 408 far 0 53 0 - 9.2-21.6 QD1 ILE 100 + HA ALA 361 far 0 96 0 - 9.2-11.0 QQG VAL 104 + HA ALA 61 far 0 93 0 - 9.5-14.4 QD1 LEU 122 + HA GLN 407 far 0 96 0 - 9.6-19.5 QD1 ILE 100 + HA ARG 408 far 0 61 0 - 9.9-19.4 QG2 ILE 100 + HA ARG 408 far 0 45 0 - 9.9-19.8 QD1 ILE 100 + HA ARG 108 far 0 61 0 - 10.0-14.0 Violated in 20 structures by 1.55 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.69 A increased from 3.28 A): 2 out of 8 assignments used, quality = 0.90: QD1 LEU 118 + QG GLN 107 OK 84 99 85 100 1.7-4.0 3936=98, 3935/2.1=75, 2.1/3934=47, 3919/2.3=37...(17) QD2 LEU 118 + QG GLN 107 OK 36 97 38 100 1.9-4.7 2.1/3936=69, 3933/2.1=55, 3934=49, ~3935=44...(16) QD2 LEU 118 - QG GLN 407 far 0 97 0 - 4.5-9.5 QD1 LEU 118 - QG GLN 407 far 0 99 0 - 4.9-10.9 QD1 LEU 93 - QG GLN 107 far 0 97 0 - 5.9-11.1 QD1 LEU 93 - QG GLN 407 far 0 97 0 - 6.0-11.2 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 6.9-10.6 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 9.8-14.1 Violated in 2 structures by 0.01 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QG GLN 107 far 0 63 0 - 6.8-10.0 QD1 LEU 96 + QG GLN 407 far 0 63 0 - 9.7-13.2 Violated in 20 structures by 4.00 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: QD ARG 124 + HA GLN 407 far 0 69 0 - 8.6-29.2 QD ARG 124 + HA ARG 408 far 0 49 0 - 9.2-28.5 Violated in 20 structures by 13.15 A. Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-3.2 3.3=100 HE21 GLN 107 + QB GLN 107 OK 68 85 80 100 1.9-4.4 3.8=100 H SER 111 - QB GLN 407 far 0 95 0 - 5.5-12.0 H GLN 107 - QB GLN 407 far 0 100 0 - 5.7-14.6 H SER 111 - QB GLN 107 far 0 95 0 - 7.0-9.0 HE21 GLN 107 - QB GLN 407 far 0 85 0 - 7.5-15.7 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 0 out of 4 assignments used, quality = 0.00: H LEU 118 + QB GLN 107 far 11 89 13 - 4.5-7.6 H LEU 118 + QB GLN 407 far 2 89 3 - 4.5-14.9 H GLU 114 + QB GLN 407 far 0 81 0 - 6.3-14.4 H GLU 114 + QB GLN 107 far 0 81 0 - 7.2-10.0 Violated in 18 structures by 0.77 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 1 out of 12 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 107 - HA GLN 107 far 6 85 8 - 3.6-5.4 H GLN 107 - HA ARG 108 far 0 60 0 - 4.3-5.2 HE21 GLN 107 - HA ARG 408 far 0 45 0 - 5.7-19.1 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 6.3-8.6 H SER 111 - HA ARG 108 far 0 53 0 - 6.3-8.0 H GLN 107 - HA ARG 408 far 0 60 0 - 6.4-15.5 H SER 111 - HA ARG 408 far 0 53 0 - 6.5-11.9 HE21 GLN 107 - HA GLN 407 far 0 85 0 - 8.4-19.9 H GLN 107 - HA GLN 407 far 0 100 0 - 8.4-16.1 H SER 111 - HA GLN 407 far 0 95 0 - 8.7-14.8 H SER 111 - HA GLN 107 far 0 95 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 6 assignments used, quality = 0.98: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.5-3.4 2.3=100 H GLN 107 + QG GLN 107 OK 49 95 53 99 2.0-4.1 1233/2.1=73, 1232=58, 491/4.5=35, ~506=25...(14) H GLN 107 - QG GLN 407 far 0 95 0 - 4.7-15.4 H SER 111 - QG GLN 407 far 0 81 0 - 6.3-14.1 H SER 111 - QG GLN 107 far 0 81 0 - 8.4-10.7 HE21 GLN 107 - QG GLN 407 far 0 97 0 - 9.1-16.0 Violated in 0 structures by 0.00 A. Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.94: HE21 GLN 64 + HG3 GLN 64 OK 94 99 95 100 2.2-3.9 3.5=100 H PHE 47 - HG3 GLN 364 far 0 97 0 - 6.1-18.7 HE21 GLN 64 - HG3 GLN 364 far 0 99 0 - 6.8-12.3 H PHE 47 - HG3 GLN 64 far 0 97 0 - 8.5-14.2 Violated in 1 structures by 0.01 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 6 assignments used, quality = 0.00: H ALA 95 + HG3 GLN 64 far 0 99 0 - 5.6-17.0 H PHE 47 + HG3 GLN 364 far 0 63 0 - 6.1-18.7 H ALA 95 + HG3 GLN 364 far 0 99 0 - 6.8-13.0 H GLY 57 + HG3 GLN 64 far 0 99 0 - 8.3-10.8 H PHE 47 + HG3 GLN 64 far 0 63 0 - 8.5-14.2 HE21 GLN 59 + HG3 GLN 64 far 0 100 0 - 8.6-11.7 Violated in 20 structures by 2.78 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 9 assignments used, quality = 0.00: QQG VAL 104 + QG ARG 408 far 0 96 0 - 4.6-12.4 QQG VAL 104 + QG ARG 108 far 0 96 0 - 5.8-8.4 QD1 LEU 122 + QG ARG 408 far 0 92 0 - 6.6-18.8 QD1 LEU 122 + QG ARG 108 far 0 92 0 - 7.5-13.8 QD2 LEU 122 + QG ARG 408 far 0 90 0 - 8.1-21.1 QD2 LEU 122 + QG ARG 108 far 0 90 0 - 8.7-14.8 QG2 ILE 100 + QG ARG 408 far 0 90 0 - 9.2-19.4 QD1 ILE 100 + QG ARG 408 far 0 100 0 - 9.4-19.0 QD1 ILE 100 + QG ARG 108 far 0 100 0 - 10.0-14.4 Violated in 20 structures by 2.42 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HD3 ARG 108 - QG ARG 408 far 0 100 0 - 6.1-13.6 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 HD2 ARG 108 - QG ARG 408 far 0 100 0 - 4.9-12.4 QD ARG 103 - QG ARG 408 far 0 76 0 - 6.2-20.2 QD ARG 103 - QG ARG 108 far 0 76 0 - 8.8-13.3 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 0 out of 11 assignments used, quality = 0.00: QA GLY 127 + QG ARG 408 far 2 73 3 - 4.1-29.7 HA GLN 105 + QG ARG 108 far 0 87 0 - 4.8-8.1 QA GLY 121 + QG ARG 408 far 0 92 0 - 5.0-20.2 HB3 SER 111 + QG ARG 408 far 0 100 0 - 6.4-14.6 HA GLN 105 + QG ARG 408 far 0 87 0 - 6.8-14.7 HB3 SER 111 + QG ARG 108 far 0 100 0 - 7.8-10.9 HA ILE 100 + QG ARG 408 far 0 85 0 - 9.1-22.1 HA PRO 112 + QG ARG 108 far 0 96 0 - 9.5-13.2 QA GLY 127 + QG ARG 108 far 0 73 0 - 9.5-24.0 QA GLY 121 + QG ARG 108 far 0 92 0 - 9.6-13.3 HA PRO 112 + QG ARG 408 far 0 96 0 - 10.0-14.8 Violated in 19 structures by 1.62 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.0-3.0 3.4=100 HA GLN 107 - QG ARG 108 far 12 97 13 - 3.1-5.9 HA GLN 107 - QG ARG 408 far 0 97 0 - 4.2-17.1 HA ARG 108 - QG ARG 408 far 0 100 0 - 5.3-13.4 HA LEU 122 - QG ARG 408 far 0 99 0 - 6.6-24.9 HB2 SER 111 - QG ARG 408 far 0 99 0 - 7.4-15.1 HB2 SER 111 - QG ARG 108 far 0 99 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 0 out of 20 assignments used, quality = 0.00: QG1 VAL 88 + HA ALA 361 far 0 49 0 - 4.5-8.8 QQG VAL 104 + HA ARG 108 far 0 96 0 - 4.8-7.0 QD2 LEU 122 + HA GLN 107 far 0 49 0 - 4.8-12.4 QQG VAL 104 + HA ARG 408 far 0 96 0 - 4.8-12.5 QD1 LEU 122 + HA GLN 107 far 0 51 0 - 4.9-10.8 QG1 VAL 88 + HA ALA 61 far 0 49 0 - 5.5-8.3 QQG VAL 104 + HA GLN 107 far 0 54 0 - 5.6-6.5 QQG VAL 104 + HA GLN 407 far 0 54 0 - 7.7-12.8 QD1 LEU 122 + HA ARG 408 far 0 92 0 - 7.8-19.0 QD1 LEU 122 + HA ARG 108 far 0 92 0 - 7.9-13.0 QD2 LEU 122 + HA ARG 108 far 0 90 0 - 8.3-14.4 QG2 ILE 100 + HA GLN 107 far 0 49 0 - 9.0-12.8 QD1 ILE 100 + HA ALA 61 far 0 74 0 - 9.1-15.3 QD2 LEU 122 + HA ARG 408 far 0 90 0 - 9.2-21.6 QD1 ILE 100 + HA ALA 361 far 0 74 0 - 9.2-11.0 QQG VAL 104 + HA ALA 61 far 0 67 0 - 9.5-14.4 QD1 LEU 122 + HA GLN 407 far 0 51 0 - 9.6-19.5 QD1 ILE 100 + HA ARG 408 far 0 100 0 - 9.9-19.4 QG2 ILE 100 + HA ARG 408 far 0 90 0 - 9.9-19.8 QD1 ILE 100 + HA ARG 108 far 0 100 0 - 10.0-14.0 Violated in 20 structures by 1.07 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.85: HA ARG 108 + HD2 ARG 108 OK 85 100 88 97 2.1-4.0 3636/1.8=63, 3.0/3644=61, 1274=56, ~3641=37 HA GLN 107 - HD2 ARG 108 far 10 97 10 - 2.9-7.5 HA ARG 108 - HD2 ARG 408 far 0 100 0 - 4.1-14.6 HA GLN 107 - HD2 ARG 408 far 0 97 0 - 4.9-18.8 HA LEU 122 - HD2 ARG 408 far 0 99 0 - 6.3-29.0 HB2 SER 111 - HD2 ARG 408 far 0 99 0 - 8.0-17.7 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 9.0-14.8 Violated in 3 structures by 0.03 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 7 assignments used, quality = 0.95: HA ARG 108 + HD3 ARG 108 OK 95 100 95 100 2.1-4.2 1273=92, 3635/1.8=87, 3.0/3641=70, ~3644=47 HA GLN 107 - HD3 ARG 108 far 14 97 15 - 2.9-7.8 HA GLN 107 - HD3 ARG 408 far 0 97 0 - 4.8-20.1 HA ARG 108 - HD3 ARG 408 far 0 100 0 - 5.5-15.8 HA LEU 122 - HD3 ARG 408 far 0 99 0 - 6.9-29.0 HB2 SER 111 - HD3 ARG 408 far 0 99 0 - 9.0-17.8 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 0 out of 7 assignments used, quality = 0.00: QA GLY 127 + HD3 ARG 408 far 1 57 3 - 2.9-33.8 QA GLY 121 + HD3 ARG 408 far 0 81 0 - 4.8-23.5 HA GLN 105 + HD3 ARG 108 far 0 73 0 - 5.0-9.1 HA GLN 105 + HD3 ARG 408 far 0 73 0 - 6.9-16.9 HB3 SER 111 + HD3 ARG 408 far 0 100 0 - 8.0-16.3 HB3 SER 111 + HD3 ARG 108 far 0 100 0 - 8.6-13.0 HA PRO 112 + HD3 ARG 108 far 0 87 0 - 9.6-15.8 Violated in 19 structures by 2.73 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 8 assignments used, quality = 0.00: QA GLY 121 + HD2 ARG 408 far 2 81 3 - 3.6-23.6 QA GLY 127 + HD2 ARG 408 far 0 57 0 - 3.6-34.3 HA GLN 105 + HD2 ARG 108 far 0 73 0 - 3.8-9.4 HA GLN 105 + HD2 ARG 408 far 0 73 0 - 5.9-17.1 HB3 SER 111 + HD2 ARG 108 far 0 100 0 - 7.8-13.3 HB3 SER 111 + HD2 ARG 408 far 0 100 0 - 7.8-16.2 HA PRO 112 + HD2 ARG 108 far 0 87 0 - 9.2-15.6 HA ILE 100 + HD2 ARG 408 far 0 95 0 - 9.6-25.9 Violated in 20 structures by 3.01 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 8 assignments used, quality = 0.00: QQG VAL 104 + HD2 ARG 408 far 0 96 0 - 5.1-14.9 QQG VAL 104 + HD2 ARG 108 far 0 96 0 - 5.8-9.5 QD1 LEU 122 + HD2 ARG 408 far 0 92 0 - 6.8-21.8 QD2 LEU 122 + HD2 ARG 408 far 0 90 0 - 8.2-24.3 QD1 LEU 122 + HD2 ARG 108 far 0 92 0 - 8.7-15.1 QD2 LEU 122 + HD2 ARG 108 far 0 90 0 - 8.7-16.9 QG2 ILE 100 + HD2 ARG 408 far 0 90 0 - 8.8-22.8 QD1 ILE 100 + HD2 ARG 408 far 0 100 0 - 9.8-22.3 Violated in 20 structures by 3.81 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 7 assignments used, quality = 0.00: QQG VAL 104 + HD3 ARG 408 far 0 96 0 - 5.5-14.9 QQG VAL 104 + HD3 ARG 108 far 0 96 0 - 6.6-9.5 QD1 LEU 122 + HD3 ARG 408 far 0 92 0 - 7.9-21.9 QG2 ILE 100 + HD3 ARG 408 far 0 90 0 - 8.4-22.9 QD1 LEU 122 + HD3 ARG 108 far 0 92 0 - 9.0-15.1 QD2 LEU 122 + HD3 ARG 408 far 0 90 0 - 9.1-24.5 QD2 LEU 122 + HD3 ARG 108 far 0 90 0 - 9.2-16.9 Violated in 20 structures by 3.53 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: HD3 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.8-3.7 3.8=94, ~3644=52, 3636/3.0=49, ~3635=35 HD3 ARG 108 - HB3 ARG 408 far 0 100 0 - 5.0-15.3 Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.99 A increased from 3.76 A): 1 out of 4 assignments used, quality = 0.95: HD2 ARG 108 + HB3 ARG 108 OK 95 100 95 100 2.0-4.1 3.8=100 HD2 ARG 108 - HB3 ARG 408 far 0 100 0 - 4.2-15.8 QD ARG 103 - HB3 ARG 408 far 0 76 0 - 8.5-22.2 QD ARG 103 - HB3 ARG 108 far 0 76 0 - 9.0-14.2 Violated in 4 structures by 0.01 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 4 assignments used, quality = 0.83: HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-3.0 3.0=100 HD3 ARG 108 + HB2 ARG 108 OK 53 100 55 97 1.9-4.1 3.8=73, 1.8/3644=67, 3636/3.0=41, ~3635=29 HD3 ARG 70 - HG2 ARG 370 far 6 64 10 - 1.6-11.3 HD3 ARG 108 - HB2 ARG 408 far 0 100 0 - 4.6-16.6 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 8 assignments used, quality = 0.99: HD2 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.5-3.6 3.8=85, 3635/3.0=53, ~3641=47, 1.8/3643=35...(7) HD2 ARG 108 - HB2 ARG 408 far 2 100 3 - 3.6-15.9 HB2 PHE 47 - HG2 ARG 370 far 0 79 0 - 6.2-15.3 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 6.5-12.3 QD ARG 103 - HB2 ARG 408 far 0 60 0 - 7.1-21.9 QD ARG 46 - HG2 ARG 370 far 0 61 0 - 8.0-16.9 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 8.1-13.6 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 5 assignments used, quality = 0.00: QQG VAL 104 + HB3 ARG 408 far 0 96 0 - 6.1-13.7 QQG VAL 104 + HB3 ARG 108 far 0 96 0 - 6.6-8.6 QD1 LEU 122 + HB3 ARG 108 far 0 92 0 - 7.8-14.6 QD2 LEU 122 + HB3 ARG 108 far 0 90 0 - 8.1-15.9 QD1 LEU 122 + HB3 ARG 408 far 0 92 0 - 9.1-20.3 Violated in 20 structures by 3.46 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 18 assignments used, quality = 0.00: ?HB3 LEU 73 + HG2 ARG 70 far 12 78 15 - 3.1-7.6 ?HB3 LEU 73 + HG2 ARG 370 far 6 78 8 - 2.0-7.1 QD2 LEU 118 + HB2 ARG 408 far 4 73 5 - 3.6-13.2 QG1 VAL 77 + HG2 ARG 370 far 0 72 0 - 4.4-9.2 QD2 LEU 86 + HG2 ARG 70 far 0 79 0 - 4.5-11.6 QG2 VAL 77 + HG2 ARG 370 far 0 78 0 - 4.8-11.0 QG1 VAL 77 + HG2 ARG 70 far 0 72 0 - 5.0-10.4 QG2 VAL 77 + HG2 ARG 70 far 0 78 0 - 5.1-11.3 QD2 LEU 86 + HG2 ARG 370 far 0 79 0 - 5.1-11.0 QD2 LEU 118 + HB2 ARG 108 far 0 73 0 - 5.5-8.6 QQG VAL 104 + HB2 ARG 108 far 0 85 0 - 6.4-8.4 QG1 VAL 88 + HG2 ARG 370 far 0 66 0 - 6.5-12.2 QG1 VAL 88 + HG2 ARG 70 far 0 66 0 - 6.5-13.5 QQG VAL 104 + HB2 ARG 408 far 0 85 0 - 6.8-13.9 QD1 LEU 122 + HB2 ARG 408 far 0 78 0 - 7.9-20.3 QD1 LEU 122 + HB2 ARG 108 far 0 78 0 - 8.1-14.1 QD2 LEU 122 + HB2 ARG 108 far 0 76 0 - 8.2-15.5 QD2 LEU 122 + HB2 ARG 408 far 0 76 0 - 8.8-22.9 Violated in 13 structures by 0.39 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 107 - HB3 ARG 108 far 10 97 10 - 3.8-5.8 HA ARG 108 - HB3 ARG 408 far 0 100 0 - 5.5-13.6 HA GLN 107 - HB3 ARG 408 far 0 97 0 - 5.6-17.5 HB2 SER 111 - HB3 ARG 408 far 0 99 0 - 8.6-16.1 HA LEU 122 - HB3 ARG 408 far 0 99 0 - 9.6-26.7 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 6 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 29 97 63 48 3.9-5.7 6.6=27, 8.2/3644=14, 504/8.6=11, 8.2/3643=6 HA ARG 108 - HB2 ARG 408 far 0 100 0 - 5.5-14.1 HA GLN 107 - HB2 ARG 408 far 0 97 0 - 6.6-17.4 HB2 SER 111 - HB2 ARG 408 far 0 99 0 - 8.0-16.2 HA LEU 122 - HB2 ARG 408 far 0 99 0 - 9.0-26.9 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 2 assignments used, quality = 0.99: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.2-4.3 4.2=100 H ARG 108 - QG ARG 408 far 5 99 5 - 3.1-15.9 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 0 assignments used, quality = 0.00: Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 3 assignments used, quality = 0.00: H GLY 121 + HD3 ARG 408 far 0 85 0 - 5.4-24.9 H VAL 104 + HD3 ARG 408 far 0 85 0 - 9.1-21.9 H VAL 104 + HD3 ARG 108 far 0 85 0 - 9.5-13.8 Violated in 20 structures by 5.42 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 4 assignments used, quality = 0.00: H GLY 121 + HD2 ARG 408 far 0 85 0 - 5.4-24.9 H VAL 104 + HD2 ARG 408 far 0 85 0 - 8.0-22.0 H VAL 104 + HD2 ARG 108 far 0 85 0 - 8.8-13.9 H ARG 124 + HD2 ARG 408 far 0 89 0 - 9.8-30.6 Violated in 20 structures by 5.41 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: H ARG 103 + HD2 ARG 408 far 0 98 0 - 9.7-23.9 Violated in 20 structures by 12.76 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 3 assignments used, quality = 0.31: H ARG 74 + HG2 ARG 70 OK 31 79 40 98 3.1-7.7 995/2.5=81, 2604/1.8=67, 2610/3.9=47, 291/8.1=14 H ARG 74 - HG2 ARG 370 poor 18 79 23 - 2.7-9.1 H ARG 48 - HG2 ARG 370 far 0 61 0 - 8.7-18.8 Violated in 15 structures by 1.09 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 2 assignments used, quality = 0.00: H ARG 48 + HA ALA 361 far 0 70 0 - 8.2-16.9 H ARG 48 + HA ALA 61 far 0 70 0 - 9.6-12.3 Violated in 20 structures by 5.75 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.9 2.9=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 2.2-3.4 3.6=100 H ARG 108 - HA ARG 408 far 2 100 3 - 3.9-15.4 H CYS 49 - HA ALA 361 far 0 71 0 - 6.0-15.9 H ARG 108 - HA GLN 407 far 0 61 0 - 7.8-16.3 H CYS 49 - HA ALA 61 far 0 71 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.8-2.9 2.9=100 H GLY 94 - HA ALA 61 far 0 59 0 - 4.2-15.3 H ALA 61 - HA ALA 361 far 0 74 0 - 5.2-7.5 H GLY 94 - HA ALA 361 far 0 59 0 - 7.5-11.4 H ARG 123 - HA ARG 408 far 0 97 0 - 9.2-24.9 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.70: QE PHE 50 + HA ALA 61 OK 70 74 95 100 1.4-3.7 266/2.1=90, 71=88, ~277=51, ~1666=37...(6) QE PHE 50 - HA ALA 361 poor 15 74 43 46 2.7-8.9 8131/5.4=29, 71=12, 78/3.6=7, ~869=3...(6) Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.92: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.3-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 69 74 98 97 2.6-3.9 2351/2349=51, 3.8/2332=49, 907/2329=40, 909/2330=38...(9) H GLN 64 - HA ALA 361 far 0 74 0 - 4.2-9.5 H LEU 62 - HA ALA 361 far 0 74 0 - 4.8-7.3 H LEU 93 - HA ALA 61 far 0 70 0 - 5.9-14.4 H LEU 93 - HA ARG 108 far 0 97 0 - 9.0-14.6 H LEU 93 - HA ALA 361 far 0 70 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 5.50 A increased from 4.72 A): 1 out of 3 assignments used, quality = 0.55: H LEU 65 + HA ALA 61 OK 55 63 88 100 3.3-5.8 207=84, 932/2332=76, 5.3/2349=62, 4.3/2330=61...(12) H LEU 65 - HA ALA 361 far 0 63 0 - 5.7-8.6 H CYS 69 - HA ALA 61 far 0 46 0 - 9.5-13.2 Violated in 6 structures by 0.07 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 3 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 10 100 10 - 2.5-12.3 HA PRO 126 - HD3 PRO 409 far 0 65 0 - 9.4-29.6 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 5 99 5 - 3.9-12.7 Violated in 0 structures by 0.00 A. Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 1 out of 5 assignments used, quality = 0.93: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-2.7 2.3=100 HB2 ARG 108 - HD3 PRO 109 far 2 100 3 - 3.7-5.1 HG3 PRO 109 - HD3 PRO 409 far 0 93 0 - 4.5-10.5 HB2 ARG 108 - HD3 PRO 409 far 0 100 0 - 6.0-14.0 HG3 ARG 103 - HD3 PRO 409 far 0 85 0 - 8.9-22.0 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.81: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-3.0 2.3=100 HB2 ARG 108 - HD2 PRO 109 far 2 99 3 - 3.8-5.0 HG3 PRO 109 - HD2 PRO 409 far 0 81 0 - 5.8-10.7 HB2 ARG 108 - HD2 PRO 409 far 0 99 0 - 6.2-13.8 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 4.67 A increased from 3.74 A): 2 out of 9 assignments used, quality = 0.94: QD1 LEU 118 + HD3 PRO 109 OK 77 83 93 100 1.8-5.1 3940/1.8=78, 3924/3.6=52, 3689/3.0=50, ~3939=48...(20) QD2 LEU 118 + HD3 PRO 109 OK 75 100 75 100 1.7-6.3 ~3940=66, 3939/1.8=65, ~3675=38, 3689/3.0=38...(18) QD1 LEU 118 - HD3 PRO 409 poor 19 83 23 - 2.0-12.1 QD2 LEU 118 - HD3 PRO 409 lone 2 100 43 4 1.9-10.5 3939/1.8=2, 1257/5.6=1 QD1 LEU 93 - HD3 PRO 109 far 2 76 3 - 4.7-7.2 QD1 LEU 93 - HD3 PRO 409 far 0 76 0 - 5.6-7.9 QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 9.4-12.9 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 9.6-14.7 QD2 LEU 86 - HD3 PRO 409 far 0 78 0 - 9.7-19.2 Violated in 0 structures by 0.00 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 5.50 A increased from 4.97 A): 1 out of 2 assignments used, quality = 0.55: QB ALA 115 + HD3 PRO 109 OK 55 99 55 100 3.5-6.8 1682/2.3=92, 3686/3.0=92, 3674/1.8=82, ~3887=65...(16) QB ALA 115 - HD3 PRO 409 far 5 99 5 - 4.2-9.9 Violated in 13 structures by 0.31 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 2 out of 11 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 + HD3 PRO 109 OK 23 100 28 84 3.2-7.0 3856/3.6=42, 477/3.0=28, 5.0/3671=24, 3680/2.3=23...(9) QB GLU 114 - HD3 PRO 409 far 15 100 15 - 1.8-10.0 HG2 PRO 109 - HD3 PRO 409 far 2 100 3 - 3.7-11.2 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 4.0-7.2 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 4.0-7.2 HB2 LEU 118 - HD3 PRO 409 far 0 96 0 - 4.2-14.6 QB GLN 105 - HD3 PRO 409 far 0 93 0 - 7.5-12.5 HB2 PRO 112 - HD3 PRO 409 far 0 97 0 - 8.6-15.1 QB GLU 85 - HD3 PRO 109 far 0 93 0 - 8.8-17.8 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 9.8-12.5 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 3 assignments used, quality = 0.00: HD2 PRO 112 + HD3 PRO 409 far 0 99 0 - 6.1-13.9 HA ALA 102 + HD3 PRO 109 far 0 99 0 - 7.8-11.5 HD2 PRO 112 + HD3 PRO 109 far 0 99 0 - 9.0-11.2 Violated in 20 structures by 4.73 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.50 A increased from 5.02 A): 1 out of 2 assignments used, quality = 0.47: QB ALA 115 + HD2 PRO 109 OK 47 99 48 100 4.0-6.7 1682/2.3=92, 3686/3.0=92, 3671/1.8=82, ~3887=65...(15) QB ALA 115 - HD2 PRO 409 far 2 99 3 - 4.6-9.7 Violated in 12 structures by 0.31 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.93 A increased from 3.70 A): 2 out of 8 assignments used, quality = 0.86: QD1 LEU 118 + HD2 PRO 109 OK 72 83 88 99 1.5-4.2 3940=63, 3689/3.0=41, 3924/3.6=37, 2.1/3939=32...(19) QD2 LEU 118 + HD2 PRO 109 OK 49 100 50 99 1.7-6.0 2.1/3940=54, 3939=33, 3689/3.0=31, 3670/1.8=27...(18) QD1 LEU 118 - HD2 PRO 409 far 2 83 3 - 2.0-12.1 QD2 LEU 118 - HD2 PRO 409 lone 1 100 28 3 1.9-10.6 QD1 LEU 93 - HD2 PRO 109 far 0 76 0 - 4.3-7.8 QD1 LEU 93 - HD2 PRO 409 far 0 76 0 - 5.8-8.6 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 9.8-12.7 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 10.0-14.5 Violated in 1 structures by 0.00 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 13 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 - HD2 PRO 109 far 12 100 13 - 3.3-6.4 QB GLU 114 - HD2 PRO 409 far 7 100 8 - 2.2-9.5 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 4.0-7.5 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 4.6-6.8 HG2 PRO 109 - HD2 PRO 409 far 0 100 0 - 4.7-12.1 HB2 LEU 118 - HD2 PRO 409 far 0 96 0 - 5.4-15.3 HB2 PRO 112 - HD2 PRO 409 far 0 97 0 - 8.5-15.1 QB GLN 105 - HD2 PRO 409 far 0 93 0 - 8.7-13.3 QB GLU 85 - HD2 PRO 409 far 0 93 0 - 9.1-19.2 QB GLN 59 - HD2 PRO 109 far 0 100 0 - 9.6-18.1 HB2 PRO 112 - HD2 PRO 109 far 0 97 0 - 9.8-12.6 QB GLN 59 - HD2 PRO 409 far 0 100 0 - 9.9-15.4 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 - 3.7-12.0 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 - 3.7-12.0 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 3 assignments used, quality = 0.00: HD2 PRO 112 + HD2 PRO 409 far 0 99 0 - 6.2-14.0 HA ALA 102 + HD2 PRO 109 far 0 99 0 - 8.0-11.6 HD2 PRO 112 + HD2 PRO 109 far 0 99 0 - 9.2-11.3 Violated in 20 structures by 4.95 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 2 out of 14 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 39 100 48 83 1.2-5.4 1685/1682=28, 3856/3.8=27, 477/2.3=26, 4.0/3698=18...(11) QB GLU 114 - HG3 PRO 409 far 12 100 13 - 1.2-8.3 HG2 PRO 109 - HG3 PRO 409 far 0 100 0 - 4.0-10.0 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 4.1-6.7 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 4.3-8.6 HB2 LEU 118 - HG3 PRO 409 far 0 96 0 - 4.8-13.1 HB2 PRO 112 - HG3 PRO 409 far 0 97 0 - 6.4-12.9 QB GLN 105 - HG3 PRO 409 far 0 93 0 - 7.8-12.1 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 8.0-15.8 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 8.2-10.4 QB GLN 59 - HG3 PRO 409 far 0 100 0 - 8.5-13.2 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 9.2-16.3 QB GLU 85 - HG3 PRO 409 far 0 93 0 - 9.4-17.8 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 4.39 A increased from 3.51 A): 3 out of 11 assignments used, quality = 0.96: QD2 LEU 118 + HG3 PRO 109 OK 77 100 78 100 1.5-5.4 3939/2.3=53, ~3940=52, 3689/2.3=40, 3685/2.3=36...(18) QD1 LEU 118 + HG3 PRO 109 OK 76 83 93 100 1.7-4.5 3940/2.3=67, 3689/2.3=52, 3924/3.8=44, 3942/3887=39...(20) QD1 LEU 93 + HG3 PRO 109 OK 25 76 35 93 2.4-6.3 2.1/3266=87, 1265/1262=29, 3299/3698=9, 3252/1682=9...(7) QD1 LEU 118 - HG3 PRO 409 far 10 83 13 - 2.2-10.3 QD1 LEU 93 - HG3 PRO 409 far 9 76 13 - 4.2-6.4 QD2 LEU 118 - HG3 PRO 409 lone 2 100 30 7 1.4-9.0 3917/3698=3, 3939/2.3=1, 1257/5.0=1 QG1 VAL 88 - HG3 PRO 409 far 0 100 0 - 8.3-13.8 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 8.8-13.0 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 8.9-12.7 QD2 LEU 86 - HG3 PRO 409 far 0 78 0 - 9.4-17.8 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 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 PRO 109 - HG3 PRO 409 far 5 99 5 - 3.9-10.8 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 2 assignments used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 109 - HG3 PRO 409 far 0 100 0 - 5.8-10.7 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 2 assignments used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 109 - HG3 PRO 409 far 0 100 0 - 4.5-10.5 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 4.32 A increased from 3.64 A): 2 out of 7 assignments used, quality = 0.83: QD2 LEU 118 + HB3 PRO 109 OK 61 97 63 100 2.8-5.5 3939/3.0=46, ~3924=45, 3689/1.8=43, ~3940=42...(18) QD1 LEU 118 + HB3 PRO 109 OK 57 65 88 99 3.1-4.4 3689/1.8=56, 3940/3.0=46, 3924/2.3=45, ~3939=32...(19) QD2 LEU 118 - HB3 PRO 409 far 12 97 13 - 4.1-8.3 QD1 LEU 118 - HB3 PRO 409 far 0 65 0 - 4.4-9.1 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 8.0-12.3 QG1 VAL 88 - HB3 PRO 409 far 0 100 0 - 8.1-13.0 QD2 LEU 86 - HB3 PRO 409 far 0 92 0 - 8.2-17.8 Violated in 0 structures by 0.00 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.22: QB ALA 115 + HB3 PRO 109 OK 22 99 23 98 2.7-6.0 1682/2.3=57, 2.9/3703=44, ~3704=42, 3674/3.0=36...(14) QB ALA 115 - HB3 PRO 409 far 0 99 0 - 4.7-8.3 HG LEU 62 - HB3 PRO 409 far 0 87 0 - 8.5-13.2 HG LEU 62 - HB3 PRO 109 far 0 87 0 - 9.5-15.0 Violated in 18 structures by 1.12 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 109 - HB3 PRO 409 far 2 100 3 - 3.7-9.1 Violated in 0 structures by 0.00 A. Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 3.11 A increased from 2.92 A): 2 out of 16 assignments used, quality = 0.68: QD1 LEU 118 + HB2 PRO 109 OK 49 65 88 86 1.7-3.8 3940/3.0=24, 3924/2.3=22, 3685/1.8=18, ~3939=15...(17) QD2 LEU 118 + HB2 PRO 109 OK 38 97 45 86 1.7-4.3 ~3924=22, 3939/3.0=20, ~3940=20, 3685/1.8=19...(16) QD2 LEU 118 - HB2 PRO 409 far 0 97 0 - 3.2-7.6 QD1 LEU 118 - HB2 PRO 409 far 0 65 0 - 3.8-8.8 QG2 ILE 100 - HB3 PRO 426 far 0 97 0 - 6.9-23.3 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 6.9-13.4 QD1 ILE 100 - HB3 PRO 426 far 0 66 0 - 8.0-21.9 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 8.8-13.2 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 8.8-15.7 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 8.9-17.8 QG1 VAL 88 - HB2 PRO 409 far 0 100 0 - 9.1-13.8 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 9.3-13.1 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 9.4-18.1 QD2 LEU 86 - HB2 PRO 409 far 0 92 0 - 9.7-18.1 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 9.8-12.8 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 9.9-14.4 Violated in 1 structures by 0.04 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 8 assignments used, quality = 0.00: HB3 ARG 124 + HB3 PRO 126 far 0 95 0 - 4.1-9.9 HB2 ARG 108 + HB2 PRO 409 far 0 68 0 - 5.5-15.2 HB2 ARG 108 + HB2 PRO 109 far 0 68 0 - 6.4-7.3 HB2 ARG 108 + HB3 PRO 426 far 0 64 0 - 7.9-33.7 HB3 GLU 53 + HB3 PRO 426 far 0 98 0 - 8.4-26.0 HB ILE 100 + HB3 PRO 426 far 0 66 0 - 8.9-27.0 HB2 LEU 86 + HB2 PRO 409 far 0 71 0 - 9.4-20.5 HB ILE 100 + HB3 PRO 126 far 0 66 0 - 9.6-17.1 Violated in 20 structures by 3.08 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 118 + HB3 PRO 109 far 0 68 0 - 6.4-9.1 HA LEU 118 + HB3 PRO 409 far 0 68 0 - 7.3-13.9 HA LEU 86 + HB3 PRO 409 far 0 73 0 - 8.1-17.9 HA LEU 86 + HB3 PRO 109 far 0 73 0 - 10.0-15.1 Violated in 20 structures by 2.55 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 10 assignments used, quality = 0.00: HA GLU 99 + HB3 PRO 426 far 2 76 3 - 2.6-33.6 HA LEU 118 + HB2 PRO 109 far 0 83 0 - 4.7-9.0 HA ARG 103 + HB3 PRO 426 far 0 94 0 - 6.6-33.1 HA PRO 98 + HB3 PRO 426 far 0 93 0 - 7.0-33.1 HA LEU 118 + HB2 PRO 409 far 0 83 0 - 7.2-13.4 HA ARG 103 + HB3 PRO 126 far 0 94 0 - 7.9-19.0 HA GLU 99 + HB3 PRO 126 far 0 76 0 - 8.3-21.3 HA LEU 118 + HB3 PRO 126 far 0 78 0 - 9.0-18.3 HA ARG 103 + HB2 PRO 109 far 0 97 0 - 9.3-13.5 HA LEU 86 + HB2 PRO 409 far 0 87 0 - 9.7-18.1 Violated in 20 structures by 2.57 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.50 A increased from 3.30 A): 1 out of 4 assignments used, quality = 0.96: H GLY 110 + HA PRO 109 OK 96 97 100 99 2.8-3.5 3.6=95, 2.9/3711=35, 1256/3.8=28, 1254/3.8=17...(11) H GLY 110 - HA PRO 409 far 0 97 0 - 3.7-10.0 H GLU 113 - HA PRO 409 far 0 100 0 - 5.9-12.3 H GLU 113 - HA PRO 109 far 0 100 0 - 6.3-10.2 Violated in 0 structures by 0.00 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.85: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 1.4-1.8 4.0=100 H GLU 113 - HB3 PRO 109 poor 20 98 20 - 4.5-8.1 H GLY 110 - HB3 PRO 409 poor 17 85 20 - 3.4-8.2 H GLU 113 - HB3 PRO 409 far 12 98 13 - 4.1-9.9 Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 1.6-3.3 4.0=100 H GLU 113 - HB2 PRO 409 far 2 100 3 - 4.5-11.1 H GLU 113 - HB2 PRO 109 far 2 100 3 - 5.1-8.9 H GLY 110 - HB2 PRO 409 lone 1 97 23 4 3.0-9.6 ~3714=2 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 5.23 A increased from 4.92 A): 1 out of 8 assignments used, quality = 0.72: H ALA 115 + HG3 PRO 109 OK 72 78 93 100 2.3-5.6 3704/2.3=94, 2.9/1682=81, 3701/2.3=76, 3.0/3887=75...(18) H ALA 115 - HG3 PRO 409 poor 10 78 35 38 1.7-9.0 3293/3266=22, 1690/1682=14, 2.9/1682=5, 540/5.0=3 H VAL 104 - HG3 PRO 109 far 0 100 0 - 6.2-10.6 H GLY 121 - HG3 PRO 409 far 0 100 0 - 7.1-18.1 H VAL 104 - HG3 PRO 409 far 0 100 0 - 8.4-15.3 H GLY 128 - HG3 PRO 109 far 0 60 0 - 8.6-25.9 H GLY 121 - HG3 PRO 109 far 0 100 0 - 8.9-11.8 H GLY 128 - HG3 PRO 409 far 0 60 0 - 9.3-31.4 Violated in 4 structures by 0.03 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 12 assignments used, quality = 0.00: H VAL 104 + HG2 PRO 109 far 0 97 0 - 5.8-10.3 H ARG 124 + HG3 PRO 398 far 0 67 0 - 6.2-31.0 H ARG 124 + HG3 PRO 97 far 0 69 0 - 6.4-12.5 H VAL 104 + HG3 PRO 97 far 0 95 0 - 7.0-8.4 H GLY 121 + HG2 PRO 109 far 0 97 0 - 7.7-13.0 H GLY 121 + HG2 PRO 409 far 0 97 0 - 7.8-19.0 H GLY 121 + HG3 PRO 97 far 0 95 0 - 8.7-11.6 H GLY 121 + HG3 PRO 398 far 0 93 0 - 9.0-27.3 H VAL 104 + HG2 PRO 409 far 0 97 0 - 9.2-16.7 H GLY 121 + HG3 PRO 397 far 0 95 0 - 9.5-21.1 H ARG 124 + HG3 PRO 98 far 0 67 0 - 10.0-19.0 H ARG 124 + HG3 PRO 397 far 0 69 0 - 10.0-24.3 Violated in 20 structures by 2.23 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 6 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.3-3.7 1261=100, 3702/1.8=80, 537/4.0=79, 1262/2.3=66...(10) H SER 111 - HB3 PRO 409 poor 7 100 23 33 2.1-7.9 3724/3739=13, 3.8/3740=11, 3735/3740=9, 3.5/3714=3 HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 6.3-10.6 H GLN 107 - HB3 PRO 109 far 0 100 0 - 6.6-8.3 H GLN 107 - HB3 PRO 409 far 0 100 0 - 8.2-14.4 HE21 GLN 107 - HB3 PRO 409 far 0 65 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.99 A increased from 4.43 A): 1 out of 6 assignments used, quality = 0.92: H ALA 115 + HB3 PRO 109 OK 92 95 98 100 1.8-5.1 3704/1.8=99, 2.9/3686=84, 566/1261=68, 3698/2.3=58...(16) H ALA 115 - HB3 PRO 409 far 12 95 13 - 3.8-8.6 H GLY 128 - HB3 PRO 109 far 0 83 0 - 7.5-26.7 H VAL 104 - HB3 PRO 109 far 0 99 0 - 8.0-12.1 H GLY 121 - HB3 PRO 109 far 0 99 0 - 9.6-12.3 H GLY 121 - HB3 PRO 409 far 0 99 0 - 9.7-17.1 Violated in 3 structures by 0.01 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 1 out of 9 assignments used, quality = 0.87: H SER 111 + HB2 PRO 109 OK 87 100 88 100 2.3-5.3 1261/1.8=97, 537/4.0=79, 1262/2.3=66, 7.0=35...(7) H SER 111 - HB2 PRO 409 far 7 100 8 - 2.5-9.4 HE21 GLN 107 - HB2 PRO 109 far 0 65 0 - 5.3-9.1 H GLN 107 - HB2 PRO 109 far 0 100 0 - 5.9-7.6 H GLN 107 - HB2 PRO 409 far 0 100 0 - 6.5-14.9 H GLN 107 - HB3 PRO 426 far 0 98 0 - 8.6-32.4 HE21 GLN 107 - HB3 PRO 426 far 0 61 0 - 8.9-32.1 HE21 GLN 107 - HB2 PRO 409 far 0 65 0 - 9.2-15.7 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 9.8-18.2 Violated in 2 structures by 0.02 A. Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.99 A increased from 4.43 A): 1 out of 6 assignments used, quality = 0.92: H ALA 115 + HB3 PRO 109 OK 92 95 98 100 1.8-5.1 3704/1.8=99, 2.9/3686=84, 566/1261=68, 3698/2.3=58...(16) H ALA 115 - HB3 PRO 409 far 12 95 13 - 3.8-8.6 H GLY 128 - HB3 PRO 109 far 0 83 0 - 7.5-26.7 H VAL 104 - HB3 PRO 109 far 0 99 0 - 8.0-12.1 H GLY 121 - HB3 PRO 109 far 0 99 0 - 9.6-12.3 H GLY 121 - HB3 PRO 409 far 0 99 0 - 9.7-17.1 Violated in 3 structures by 0.01 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 1 out of 12 assignments used, quality = 0.21: H ALA 115 + HB2 PRO 109 OK 21 95 23 97 2.1-5.0 3701/1.8=40, ~3686=32, 566/3702=28, 3698/2.3=28...(17) H ALA 115 - HB2 PRO 409 far 2 95 3 - 3.5-8.4 H GLY 128 - HB3 PRO 126 far 0 78 0 - 4.0-8.1 H GLY 128 - HB3 PRO 426 far 0 78 0 - 6.3-39.1 H GLY 128 - HB2 PRO 109 far 0 83 0 - 6.4-25.4 H GLY 121 - HB3 PRO 126 far 0 97 0 - 6.5-15.4 H VAL 104 - HB2 PRO 109 far 0 99 0 - 7.7-10.9 H GLY 121 - HB2 PRO 109 far 0 99 0 - 8.1-11.3 H VAL 104 - HB3 PRO 426 far 0 97 0 - 9.1-29.8 H GLY 121 - HB2 PRO 409 far 0 99 0 - 9.4-16.7 H GLY 128 - HB2 PRO 409 far 0 83 0 - 9.4-30.6 H VAL 104 - HB2 PRO 409 far 0 99 0 - 9.9-15.5 Violated in 19 structures by 0.95 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.93: H ARG 108 + HD2 PRO 109 OK 93 100 95 98 1.7-4.2 4.8=86, 1247/2.3=65, 491/3707=45, 1251/3940=16 H ARG 108 - HD2 PRO 409 far 0 100 0 - 5.7-14.1 Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 1 out of 6 assignments used, quality = 0.92: H GLN 107 + HD2 PRO 109 OK 92 100 93 100 3.3-5.3 529/1.8=84, 491/3706=78, ~3616=55, 1233/6.6=50...(8) H SER 111 - HD2 PRO 109 poor 19 95 20 - 4.7-6.8 HE21 GLN 107 - HD2 PRO 109 far 11 85 13 - 4.6-8.6 H SER 111 - HD2 PRO 409 far 2 95 3 - 5.2-10.2 H GLN 107 - HD2 PRO 409 far 0 100 0 - 7.2-14.4 HE21 GLN 107 - HD2 PRO 409 far 0 85 0 - 7.4-18.2 Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 2 out of 6 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 3.4-5.4 529=97, 3707/1.8=82, 491/4.8=75, 3.3/3616=54...(7) H SER 111 + HD3 PRO 109 OK 24 95 25 100 4.7-6.8 1261/3.0=88, 3702/3.0=77, 1262/2.3=75, 537/5.6=62...(7) H SER 111 - HD3 PRO 409 far 5 95 5 - 4.8-10.3 HE21 GLN 107 - HD3 PRO 109 far 0 85 0 - 5.7-8.8 HE21 GLN 107 - HD3 PRO 409 far 0 85 0 - 6.5-17.9 H GLN 107 - HD3 PRO 409 far 0 100 0 - 6.6-14.5 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 2 assignments used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 1.6-4.6 4.8=100 H ARG 108 - HD3 PRO 409 far 2 100 3 - 4.4-14.4 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.70 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 109 + HA2 GLY 110 OK 97 100 100 98 4.4-4.5 3693/2.9=86, 5.2=72, 3.8/3712=19, 3856/3712=15 HA PRO 109 - HA2 GLY 410 poor 20 100 20 - 2.8-9.8 Violated in 0 structures by 0.00 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.50 A increased from 5.31 A): 3 out of 12 assignments used, quality = 0.95: QB GLU 114 + HA2 GLY 110 OK 75 89 85 100 3.5-6.0 3856/3711=57, ~1253=56, 3857/3.5=53, ~1252=41...(14) HG2 PRO 109 + HA2 GLY 110 OK 72 98 75 98 4.6-6.3 3.8/3711=73, 6.4=64, ~1256=62, 1254/2.9=38 QB GLU 114 + HA2 GLY 410 OK 27 89 48 64 2.6-8.5 3857/3.6=22, ~539=12, 3861/3.0=12, ~1252=10...(9) HG2 PRO 109 - HA2 GLY 410 far 12 98 13 - 3.5-9.9 HB2 LEU 118 - HA2 GLY 410 far 2 73 3 - 5.5-15.7 QB GLU 85 - HA2 GLY 110 far 0 68 0 - 6.2-15.5 QB GLN 105 - HA2 GLY 410 far 0 100 0 - 6.2-15.5 HB2 PRO 112 - HA2 GLY 410 far 0 100 0 - 6.4-12.9 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 8.1-10.2 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 8.3-12.1 QB GLU 85 - HA2 GLY 410 far 0 68 0 - 8.8-15.5 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 89 + HA2 GLY 410 far 7 93 8 - 3.9-8.6 QD2 LEU 93 + HA2 GLY 110 far 5 100 5 - 3.6-11.0 QD1 LEU 89 + HA2 GLY 110 far 5 93 5 - 3.5-7.6 QD2 LEU 93 + HA2 GLY 410 far 2 100 3 - 4.1-11.6 Violated in 16 structures by 0.47 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 6 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 3.9-4.3 5.4=100 HB3 PRO 109 - HA2 GLY 410 lone 5 100 28 18 3.1-9.2 3739/3722=7, 3740/6.1=6, 3700/3.6=5 HB3 GLU 113 - HA2 GLY 410 far 3 65 5 - 3.5-13.7 HB3 PRO 112 - HA2 GLY 410 far 0 89 0 - 6.0-12.4 HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 7.6-11.8 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 8.0-10.2 Violated in 1 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 89 - HA3 GLY 410 poor 18 93 25 78 2.8-9.0 3194/3.6=49, 1258/3.0=30, 3193/5.3=23, 3775/6.8=10 QD1 LEU 89 - HA3 GLY 110 far 12 93 13 - 2.5-6.8 QD2 LEU 93 - HA3 GLY 110 far 10 100 10 - 2.1-9.8 QD2 LEU 93 - HA3 GLY 410 far 10 100 10 - 4.0-11.1 Violated in 4 structures by 0.09 A. Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 110 + HA3 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 2.9-3.6 3.5=100 H SER 111 - HA2 GLY 410 far 10 99 10 - 2.8-7.6 H GLN 107 - HA2 GLY 410 far 0 92 0 - 4.4-15.5 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.6-11.2 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 4 assignments used, quality = 1.00: H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.7-3.0 2.9=100 H GLY 110 - HA2 GLY 410 far 5 100 5 - 3.2-8.3 H GLU 113 - HA2 GLY 410 far 2 99 3 - 2.4-10.6 H GLU 113 - HA2 GLY 110 far 0 99 0 - 6.0-9.7 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 2.4-3.4 3.5=100 H SER 111 - HA3 GLY 410 lone 5 99 30 17 3.0-7.8 3735/6.1=7, 3724/6.1=7, 3700/5.4=2 H GLN 107 - HA3 GLY 410 far 0 92 0 - 4.7-16.0 H GLN 107 - HA3 GLY 110 far 0 92 0 - 9.1-10.7 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 5 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.4-2.8 2.9=100 H GLU 113 - HA3 GLY 410 far 2 100 3 - 3.5-11.1 H GLY 110 - HA3 GLY 410 lone 1 96 23 6 2.5-8.8 3736/6.1=2, 537/3719=2, 3725/6.1=2 H GLU 113 - HA3 GLY 110 far 0 100 0 - 6.1-9.4 H VAL 88 - HA3 GLY 410 far 0 60 0 - 9.2-15.8 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 7 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HB3 SER 411 poor 17 60 28 - 1.9-9.4 HB2 SER 111 - HB3 SER 411 far 10 100 10 - 1.5-5.8 HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 4.4-5.6 HA ARG 108 - HB3 SER 411 far 0 99 0 - 7.0-14.0 HA ARG 108 - HB3 SER 111 far 0 99 0 - 9.1-10.0 HA GLN 107 - HB3 SER 411 far 0 87 0 - 9.5-17.6 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 4.37 A increased from 3.88 A): 1 out of 4 assignments used, quality = 0.53: HA2 GLY 110 + HB3 SER 111 OK 53 76 83 85 3.8-4.9 6.3=34, 5.4/3739=31, ~559=28, 2.9/3725=27...(8) HA2 GLY 110 - HB3 SER 411 poor 9 76 33 37 2.0-8.9 3.5/557=14, 5.0/3723=11, 2.9/3725=6, 6.6/3733=5...(6) QA GLY 128 - HB3 SER 111 far 0 100 0 - 7.1-28.4 QA GLY 128 - HB3 SER 411 far 0 100 0 - 9.5-30.6 Violated in 6 structures by 0.20 A. Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.7-3.0 3.0=100 HA SER 111 + HB3 SER 411 OK 31 100 43 74 1.3-7.0 3731=24, 3726/1.8=18, 3.0/557=13, 3765/4.8=9...(15) Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.04 A): 2 out of 3 assignments used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.5-3.4 3.8=100 H SER 111 + HB3 SER 411 OK 43 100 55 78 1.9-7.6 554/1.8=24, 557=23, 3.0/3723=21, ~3726=16...(10) H GLN 107 - HB3 SER 411 far 0 99 0 - 8.8-16.5 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.66 A): 2 out of 6 assignments used, quality = 0.97: H GLY 110 + HB3 SER 111 OK 88 96 93 99 3.4-4.8 537/3.8=73, 2.9/3722=60, 559/3.0=54, 4.0/3739=48...(9) H GLU 113 + HB3 SER 111 OK 80 100 80 100 2.2-5.8 550/1.8=93, 549/4.9=51, 545/3.0=33, 3816/4.9=29...(12) H GLY 110 - HB3 SER 411 poor 20 96 45 45 2.1-8.7 537/557=17, 2.9/3722=10, 559/3731=10, 3736/1.8=10...(6) H GLU 113 - HB3 SER 411 far 12 100 13 - 1.9-7.4 H VAL 88 - HB3 SER 111 far 0 60 0 - 7.7-12.9 H VAL 88 - HB3 SER 411 far 0 60 0 - 8.2-14.1 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 2 out of 2 assignments used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HA SER 111 + HB2 SER 411 OK 35 100 45 78 1.2-6.6 3729=19, 3731/1.8=19, 3.0/554=14, 3.8/3763=11...(16) Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 111 - HB2 SER 411 far 10 100 10 - 1.5-5.8 HA PRO 112 - HB2 SER 411 far 9 90 10 - 2.1-9.0 HA PRO 112 - HB2 SER 111 far 0 90 0 - 4.0-5.5 HA PHE 92 - HB2 SER 411 far 0 100 0 - 7.4-14.4 HA PHE 92 - HB2 SER 111 far 0 100 0 - 8.1-14.7 HA GLN 105 - HB2 SER 411 far 0 78 0 - 8.8-15.1 HA GLN 91 - HB2 SER 411 far 0 68 0 - 9.0-16.5 QA GLY 127 - HB2 SER 411 far 0 63 0 - 9.2-29.9 HA GLN 105 - HB2 SER 111 far 0 78 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.56: HD3 PRO 112 + HB2 SER 111 OK 56 60 95 99 1.2-3.8 1.8/3734=58, 4.9=57, 3730/3.0=43, ~3733=40...(10) HD3 PRO 112 - HB2 SER 411 poor 14 60 23 - 2.1-6.7 HA2 GLY 110 - HB2 SER 411 far 11 90 13 - 1.9-9.4 HA2 GLY 110 - HB2 SER 111 far 0 90 0 - 5.2-5.9 QA GLY 128 - HB2 SER 111 far 0 100 0 - 7.8-28.2 HA GLU 81 - HB2 SER 111 far 0 100 0 - 9.5-17.2 QA GLY 128 - HB2 SER 411 far 0 100 0 - 9.7-31.3 Violated in 3 structures by 0.02 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 2 out of 7 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 SER 111 + HA SER 411 OK 23 100 40 58 1.2-6.6 3726=13, 1.8/3731=12, 554/3.0=8, 3763/3.8=7...(13) HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.3-4.5 HA3 GLY 110 - HA SER 411 far 0 60 0 - 4.4-9.4 HA ARG 108 - HA SER 411 far 0 99 0 - 6.4-13.9 HA ARG 108 - HA SER 111 far 0 99 0 - 8.2-10.5 HA GLN 107 - HA SER 411 far 0 87 0 - 9.1-16.6 Violated in 0 structures by 0.00 A. Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 1 out of 8 assignments used, quality = 0.94: HD3 PRO 112 + HA SER 111 OK 94 95 100 100 2.3-3.2 3.8=98, 1.8/3732=60, 3728/3.0=41, 2.3/3767=27...(17) HD3 PRO 112 - HA SER 411 poor 19 95 25 79 1.6-7.0 1.8/3765=19, 3764=14, 3760/3.8=12, 2.3/3767=10...(19) HA2 GLY 110 - HA SER 411 far 0 100 0 - 4.0-8.7 HA GLU 113 - HA SER 411 far 0 81 0 - 4.2-10.0 HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.4-4.9 HA GLU 113 - HA SER 111 far 0 81 0 - 6.5-7.8 HA VAL 104 - HA SER 411 far 0 78 0 - 8.8-16.4 QA GLY 128 - HA SER 111 far 0 85 0 - 9.4-29.3 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 2 out of 10 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 SER 111 + HA SER 411 OK 31 100 43 73 1.3-7.0 3723=23, 1.8/3726=18, 557/3.0=13, 4.9/3765=9...(15) HA PRO 112 - HA SER 411 far 2 98 3 - 3.1-7.8 HA PRO 112 - HA SER 111 far 0 98 0 - 4.4-4.4 HA GLN 105 - HA SER 411 far 0 92 0 - 6.5-14.8 HA PHE 92 - HA SER 111 far 0 100 0 - 6.9-13.3 HA PHE 92 - HA SER 411 far 0 100 0 - 7.9-12.6 HA GLN 105 - HA SER 111 far 0 92 0 - 8.7-13.3 HA GLN 91 - HA SER 411 far 0 85 0 - 9.8-14.4 HA GLN 91 - HA SER 111 far 0 85 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 2 out of 2 assignments used, quality = 0.98: HD2 PRO 112 + HA SER 111 OK 97 100 98 100 2.0-3.1 3.8=88, 1.8/3730=57, 3734/3.0=36, 3733/3.0=35...(16) HD2 PRO 112 + HA SER 411 OK 27 100 35 78 1.3-7.0 3765=20, 3763/3.0=12, 1.8/3730=11, 3760/3.8=11...(17) Violated in 1 structures by 0.00 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 4.22 A increased from 3.97 A): 2 out of 3 assignments used, quality = 0.93: HD2 PRO 112 + HB3 SER 111 OK 91 99 93 100 1.5-4.5 4.9=65, ~3728=57, 3763/1.8=57, 3732/3.0=54...(13) HD2 PRO 112 + HB3 SER 411 OK 22 99 28 81 2.6-6.5 3763/1.8=20, 3765/3.0=18, 3.8/3723=14, ~3762=12...(17) HA ALA 63 - HB3 SER 411 far 0 73 0 - 9.7-16.7 Violated in 1 structures by 0.01 A. Peak 3734 from c13no.peaks (4.14, 4.31, 64.83 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 98 99 100 99 1.2-3.2 1.8/3728=75, 3763=65, 3732/3.0=50, 3733/1.8=45...(11) HD2 PRO 112 + HB2 SER 411 OK 30 99 38 82 2.1-5.9 3763=22, 3765/3.0=17, 1.8/3762=14, 3.8/3726=13...(16) Violated in 0 structures by 0.00 A. Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 2 out of 2 assignments used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 3.5-4.1 3.8=100 H SER 111 + HB2 SER 411 OK 46 100 55 84 1.7-8.1 3724/1.8=26, 554=25, 3.0/3726=24, ~3723=17...(11) Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 1 out of 6 assignments used, quality = 0.95: H GLU 113 + HB2 SER 111 OK 95 100 95 100 2.1-4.6 550=100, 549/4.9=47, 5.6/3728=38, 3725/1.8=31...(11) H GLU 113 - HB2 SER 411 poor 16 100 25 64 1.6-6.7 545/3.0=17, 549/3763=14, 3815/4.8=12, 3809/6.2=9...(11) H GLY 110 - HB2 SER 411 poor 14 96 33 46 3.1-9.5 537/554=16, 559/3726=10, 4.0/3740=9, 3725/1.8=8...(7) H GLY 110 - HB2 SER 111 far 0 96 0 - 4.7-5.7 H VAL 88 - HB2 SER 111 far 0 60 0 - 7.1-11.8 H VAL 88 - HB2 SER 411 far 0 60 0 - 7.1-12.8 Violated in 1 structures by 0.01 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 4.78 A increased from 3.83 A): 3 out of 4 assignments used, quality = 0.88: QD1 LEU 89 + HA SER 411 OK 67 92 75 97 1.8-6.1 3194/3.0=55, 3193=52, ~3199=46, 3715/5.3=42...(9) QD1 LEU 89 + HA SER 111 OK 53 92 85 67 1.8-5.1 3193=36, 3753/3.8=20, 3775/3.8=18, 3194/3.0=14...(6) QD2 LEU 93 + HA SER 111 OK 23 100 28 83 3.3-9.6 ~1265=46, 1264/3.0=40, 3278/4.8=23, 1258/559=20...(6) QD2 LEU 93 - HA SER 411 far 7 100 8 - 1.6-10.1 Violated in 0 structures by 0.00 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 2 out of 14 assignments used, quality = 0.82: QB GLU 114 + HB3 SER 111 OK 77 95 98 83 1.8-5.2 3857/3.8=51, ~572=24, 3856/8.8=19, 6.3/3725=17...(7) QB GLU 114 + HB3 SER 411 OK 22 95 48 49 1.9-7.5 3857/4.0=21, 3857/3724=12, ~572=11, 3712/6.1=6...(8) HG2 PRO 109 - HB3 SER 411 far 12 100 13 - 3.7-10.7 HB2 PRO 112 - HB3 SER 411 far 10 100 10 - 3.9-9.4 HB2 PRO 112 - HB3 SER 111 far 5 100 5 - 5.0-6.9 HG2 PRO 109 - HB3 SER 111 far 0 100 0 - 5.4-7.3 QB GLU 85 - HB3 SER 411 far 0 78 0 - 6.3-13.6 QB GLU 85 - HB3 SER 111 far 0 78 0 - 6.7-12.1 HB2 LEU 118 - HB3 SER 411 far 0 83 0 - 7.6-14.6 QB GLN 59 - HB3 SER 411 far 0 98 0 - 7.9-13.3 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 8.2-11.9 QB GLN 59 - HB3 SER 111 far 0 98 0 - 8.8-13.7 QB GLN 105 - HB3 SER 411 far 0 99 0 - 9.2-15.1 QB GLN 105 - HB3 SER 111 far 0 99 0 - 9.5-14.1 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 5.11 A increased from 4.81 A): 1 out of 6 assignments used, quality = 0.76: HB3 PRO 109 + HB3 SER 111 OK 76 99 83 93 3.8-5.5 1261/3.8=75, 5.4/3722=43, 3740/1.8=31, 4.0/3725=30 HB3 PRO 109 - HB3 SER 411 far 17 99 18 - 1.6-8.8 HB3 GLU 113 - HB3 SER 111 far 13 73 18 - 4.4-7.7 HB3 GLU 113 - HB3 SER 411 far 9 73 13 - 2.7-9.5 HB3 PRO 112 - HB3 SER 111 far 7 93 8 - 5.0-7.0 HB3 PRO 112 - HB3 SER 411 far 2 93 3 - 4.2-9.8 Violated in 2 structures by 0.05 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.50 A increased from 5.00 A): 1 out of 6 assignments used, quality = 0.39: HB3 PRO 109 + HB2 SER 111 OK 39 92 48 89 5.1-6.6 1261/3.8=77, 3739/1.8=50, 3700/554=1 HB3 PRO 109 - HB2 SER 411 poor 12 92 35 36 3.2-9.5 1261/3735=19, 4.0/3736=9, 8.1/3726=8, 3700/4.0=4 QB ARG 66 - HB2 SER 411 far 0 97 0 - 8.9-14.2 QB ALA 61 - HB2 SER 111 far 0 78 0 - 9.2-13.9 QB ALA 61 - HB2 SER 411 far 0 78 0 - 9.8-14.0 QB ARG 66 - HB2 SER 111 far 0 97 0 - 9.9-14.2 Violated in 12 structures by 0.30 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 2 out of 10 assignments used, quality = 0.65: HB2 LEU 89 + HA PRO 412 OK 41 100 43 97 1.3-9.9 3.1/3744=88, 3.9/3805=34, ~3795=19, 3758/3.6=18...(8) HG3 GLU 114 + HA PRO 112 OK 41 100 50 82 3.4-7.7 3876/3279=42, 4.9/3803=33, 3863/5.9=28, 3866/3.5=20...(6) HB2 LEU 89 - HA PRO 112 poor 16 100 25 64 2.8-6.4 3.9/3805=28, 3758/3.6=21, ~3795=14, ~3793=11...(6) HG3 GLU 114 - HA PRO 412 far 5 100 5 - 3.3-8.9 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 6.1-13.9 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 6.9-13.7 HG3 GLU 85 - HA PRO 412 far 0 99 0 - 7.7-15.1 HB VAL 119 - HA PRO 412 far 0 100 0 - 7.7-15.3 HG2 PRO 58 - HA PRO 412 far 0 99 0 - 8.2-11.8 HB VAL 119 - HA PRO 112 far 0 100 0 - 8.7-13.4 Violated in 6 structures by 0.28 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 + HA PRO 112 far 15 100 15 - 2.6-6.2 QB ALA 115 + HA PRO 412 far 10 100 10 - 2.3-7.3 HG LEU 62 + HA PRO 112 far 0 99 0 - 3.9-11.8 HG LEU 62 + HA PRO 412 far 0 99 0 - 3.9-8.4 Violated in 15 structures by 0.57 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 5.19 A increased from 4.37 A): 3 out of 13 assignments used, quality = 0.85: QG1 VAL 88 + HA PRO 112 OK 52 100 55 95 2.3-7.6 3794/2.3=52, 3796/2.3=43, 3789/3.8=31, 4.1/3805=30...(13) QG1 VAL 88 + HA PRO 412 OK 51 100 53 97 2.7-9.1 6.5/3744=45, 3794/2.3=43, 3789/3.8=41, 3796/2.3=37...(13) QD1 LEU 93 + HA PRO 112 OK 37 60 65 96 1.4-7.2 3279=56, 1265/5.9=43, 3845/5.3=40, 2.1/3278=33...(12) QD1 LEU 93 - HA PRO 412 poor 14 60 83 28 2.3-6.1 3845/5.3=16, 766/442=3, 3279=3, 3796/1042=3...(6) QD1 LEU 118 - HA PRO 412 far 0 68 0 - 5.6-11.3 QD2 LEU 118 - HA PRO 412 far 0 98 0 - 5.7-11.0 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 5.9-9.1 QD1 LEU 118 - HA PRO 112 far 0 68 0 - 6.1-8.8 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 6.6-11.1 QD2 LEU 86 - HA PRO 412 far 0 90 0 - 7.1-13.4 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 8.1-14.0 HB3 LEU 96 - HA PRO 412 far 0 93 0 - 9.1-15.1 QD1 ILE 100 - HA PRO 412 far 0 68 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.26: QD2 LEU 89 + HA PRO 412 OK 26 90 48 60 1.4-6.5 3776/3.8=19, 3795/2.3=15, 4.7/3805=13, 3.1/3741=12...(9) QD2 LEU 89 - HA PRO 112 far 14 90 15 - 1.5-5.9 QD1 LEU 65 - HA PRO 412 far 0 100 0 - 4.6-7.9 QD1 LEU 65 - HA PRO 112 far 0 100 0 - 5.0-8.7 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 7.3-11.4 QD1 LEU 87 - HA PRO 412 far 0 93 0 - 7.7-13.3 QD2 LEU 45 - HA PRO 412 far 0 73 0 - 9.8-20.9 Violated in 11 structures by 0.85 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.60: QD1 LEU 62 + HA PRO 112 OK 37 85 45 97 1.8-8.7 3791/2.3=37, 8303/2.3=26, 2.1/3746=26, ~3751=19...(24) QD1 LEU 62 + HA PRO 412 OK 36 85 43 100 2.3-6.5 ~8264=53, ~8266=51, 3792/2.3=40, 2.1/3746=39...(29) Violated in 3 structures by 0.07 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.87 A increased from 4.33 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 62 + HA PRO 412 OK 87 100 88 100 2.2-5.5 ~8265=60, 3752/2.3=59, ~8267=58, 8213/5.3=54...(31) QD2 LEU 62 + HA PRO 112 OK 59 100 60 99 3.1-8.0 2.1/3745=43, 3751/2.3=32, 3747/3.8=31, ~3791=29...(27) Violated in 0 structures by 0.00 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 2 out of 5 assignments used, quality = 0.48: QD2 LEU 62 + HG3 PRO 412 OK 30 100 30 100 3.2-5.7 3752/2.3=47, ~8265=44, ~8267=43, 2265/2.3=37...(22) QD2 LEU 62 + HG3 PRO 112 OK 26 100 28 94 1.8-7.2 3751/2.3=24, ~3791=22, 3752/2.3=22, ~8303=18...(18) QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 8.7-13.9 HB3 ARG 44 - HG3 PRO 412 far 0 96 0 - 9.2-21.6 QD1 LEU 73 - HG3 PRO 412 far 0 100 0 - 9.5-13.8 Violated in 7 structures by 0.21 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 5.50 A increased from 4.57 A): 2 out of 2 assignments used, quality = 0.83: QD1 LEU 62 + HG3 PRO 412 OK 70 85 83 100 2.3-6.6 ~8264=75, ~8266=73, 3792/2.3=55, 2.1/3747=53...(22) QD1 LEU 62 + HG3 PRO 112 OK 44 85 53 99 3.1-7.6 3791/2.3=46, 2.1/3747=45, 3745/3.8=38, 3750/1.8=35...(18) Violated in 2 structures by 0.03 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 5.49 A increased from 4.88 A): 2 out of 4 assignments used, quality = 0.90: QD2 LEU 62 + HG2 PRO 412 OK 82 100 83 100 2.9-6.0 ~8265=72, ~8267=71, 3752/2.3=65, 3747/1.8=53...(25) QD2 LEU 62 + HG2 PRO 112 OK 45 100 45 100 2.0-7.4 3747/1.8=46, 3751/2.3=38, ~3791=36, 2.1/3750=34...(21) QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 9.5-13.8 HB3 ARG 44 - HG2 PRO 412 far 0 96 0 - 9.8-21.2 Violated in 1 structures by 0.00 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.50 A increased from 5.09 A): 2 out of 2 assignments used, quality = 0.87: QD1 LEU 62 + HG2 PRO 412 OK 72 96 75 100 3.2-6.2 ~8268=82, ~8264=75, ~8266=73, 3792/2.3=53...(26) QD1 LEU 62 + HG2 PRO 112 OK 55 96 58 99 3.2-8.3 3791/2.3=47, 3745/3.8=37, ~3747=37, 3792/2.3=34...(18) Violated in 1 structures by 0.03 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.86 A increased from 4.32 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 62 + HB3 PRO 412 OK 95 100 95 100 1.6-5.7 ~8265=66, 3752/1.8=63, 8213/5.2=55, 3747/2.3=46...(26) QD2 LEU 62 + HB3 PRO 112 OK 72 100 73 99 3.0-7.7 2.1/3791=44, 3747/2.3=40, 3746/2.3=30, 3752/1.8=29...(25) HB3 ARG 44 - HB3 PRO 412 far 0 96 0 - 9.0-19.8 QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 4.21 A increased from 3.96 A): 2 out of 7 assignments used, quality = 0.94: QD2 LEU 62 + HB2 PRO 412 OK 90 100 90 100 1.3-4.3 8210=50, ~8267=49, 8213/5.2=41, 2265/1.8=40...(27) QD2 LEU 62 + HB2 PRO 112 OK 42 100 43 98 1.7-6.3 3747/2.3=33, 2.1/8303=30, 2266=26, 3751/1.8=26...(24) HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 9.1-12.7 HB3 ARG 44 - HB2 PRO 412 far 0 96 0 - 9.5-19.3 QD1 LEU 73 - HB2 PRO 112 far 0 100 0 - 10.0-14.8 QD1 LEU 73 - HB2 PRO 412 far 0 100 0 - 10.0-14.6 QD1 LEU 73 - HB3 PRO 338 far 0 87 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 5.39 A increased from 4.54 A): 2 out of 5 assignments used, quality = 0.80: QD1 LEU 89 + HD3 PRO 112 OK 57 68 88 96 1.5-6.4 ~3776=44, 3.1/3758=42, 3.1/3754=40, 3775/1.8=33...(11) QD1 LEU 89 + HD3 PRO 412 OK 54 68 80 99 1.2-6.0 ~3787=55, ~3776=37, 1264/4.8=37, 3.1/3758=36...(14) QD2 LEU 93 - HD3 PRO 112 poor 20 99 28 73 3.5-10.7 3278/3.6=34, 1264/4.8=34, 1258/7.8=13, ~3796=11...(6) QD2 LEU 93 - HD3 PRO 412 far 7 99 8 - 2.5-10.1 QD1 LEU 45 - HD3 PRO 412 far 0 57 0 - 9.2-23.8 Violated in 0 structures by 0.00 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.49 A increased from 5.16 A): 2 out of 8 assignments used, quality = 0.89: HB3 LEU 89 + HD3 PRO 112 OK 77 100 83 93 1.9-7.4 1.8/3758=51, ~3776=37, 3774/1.8=31, 3.1/3753=30...(9) HB3 LEU 89 + HD3 PRO 412 OK 51 100 53 97 1.7-8.3 3787/2.3=55, 3774/1.8=49, 1.8/3758=44, ~3776=31...(10) HB3 LEU 86 - HD3 PRO 112 poor 20 100 20 - 3.4-11.6 HB3 LEU 86 - HD3 PRO 412 far 12 100 13 - 3.6-12.7 HB3 LEU 62 - HD3 PRO 112 far 2 78 3 - 5.5-12.0 HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 5.8-10.6 HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 8.4-13.5 HB3 LEU 65 - HD3 PRO 412 far 0 95 0 - 8.5-12.6 Violated in 1 structures by 0.03 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 2 out of 9 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 112 + HD3 PRO 412 OK 44 100 45 98 2.1-7.9 3772/1.8=25, 2.3/3760=22, 1.8/3757=21, 1052/3.6=19...(30) HG LEU 86 - HD3 PRO 412 far 0 81 0 - 5.1-13.6 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 6.0-12.5 HG LEU 87 - HD3 PRO 412 far 0 87 0 - 6.6-13.6 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 7.2-12.9 HG2 GLN 91 - HD3 PRO 412 far 0 97 0 - 7.8-14.6 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 9.3-15.9 HG LEU 84 - HD3 PRO 412 far 0 99 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 2 out of 9 assignments used, quality = 0.99: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-4.0 3.0=100 HB3 PRO 112 + HD3 PRO 412 OK 34 98 35 100 3.9-7.8 3785/2.3=23, 2.3/3755=23, 3.0/3760=20, 2.3/3757=20...(39) HB3 PRO 109 - HD3 PRO 412 far 2 95 3 - 1.2-10.6 HB3 GLU 113 - HD3 PRO 412 far 2 85 3 - 4.5-10.0 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 5.2-7.5 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.2-7.9 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 7.9-12.5 HG LEU 96 - HD3 PRO 412 far 0 71 0 - 8.3-17.5 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.98: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-3.0 2.3=100 HG2 PRO 112 + HD3 PRO 412 OK 36 97 38 99 1.9-7.6 1.8/3755=24, 2.3/3760=22, 3782=22, 3770/1.8=22...(32) HB3 CYS 69 - HD3 PRO 412 far 0 87 0 - 9.2-17.0 HG2 GLN 59 - HD3 PRO 112 far 0 73 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A): 2 out of 9 assignments used, quality = 0.54: HB2 LEU 89 + HD3 PRO 112 OK 34 78 53 84 2.0-8.8 1.8/3754=37, ~3776=28, 3.1/3753=23, ~3774=19...(9) HB2 LEU 89 + HD3 PRO 412 OK 29 78 40 94 2.1-9.1 ~3787=59, ~3774=30, 1.8/3754=25, ~3776=23...(10) HG3 GLU 114 - HD3 PRO 412 far 4 87 5 - 4.1-10.4 HG3 GLU 85 - HD3 PRO 112 far 3 60 5 - 3.6-10.4 HG3 GLU 114 - HD3 PRO 112 far 2 87 3 - 4.4-9.2 HG3 GLU 85 - HD3 PRO 412 far 2 60 3 - 4.5-13.3 QB GLN 107 - HD3 PRO 412 far 0 97 0 - 7.6-14.7 HB VAL 119 - HD3 PRO 412 far 0 87 0 - 7.9-17.2 HG2 PRO 58 - HD3 PRO 112 far 0 65 0 - 9.0-16.1 Violated in 7 structures by 0.24 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 58 + HD3 PRO 112 far 0 73 0 - 7.7-15.0 HG3 GLN 101 + HD3 PRO 412 far 0 100 0 - 9.8-18.2 Violated in 20 structures by 8.29 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 2 out of 13 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 + HD2 PRO 412 OK 34 100 35 97 1.5-6.3 3761=25, 2.3/3772=16, 3755/2.3=15, 2.3/3770=13...(37) HA GLU 113 - HD2 PRO 412 far 5 96 5 - 3.3-9.1 HA2 GLY 110 - HD2 PRO 412 far 2 98 3 - 3.6-10.0 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 4.6-7.3 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.5-6.6 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 7.1-11.6 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 7.9-10.7 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 8.1-16.0 HA3 GLY 94 - HD2 PRO 412 far 0 78 0 - 9.5-15.5 HA GLU 81 - HD2 PRO 412 far 0 76 0 - 9.8-15.9 QA GLY 128 - HD2 PRO 112 far 0 63 0 - 9.9-29.9 HA3 GLY 94 - HD2 PRO 112 far 0 78 0 - 9.9-17.0 Violated in 0 structures by 0.00 A. Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 112 + HD3 PRO 412 OK 34 100 35 97 1.5-6.3 3760=25, 3772/2.3=16, 2.3/3755=15, 3770/2.3=14...(36) Violated in 0 structures by 0.00 A. Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.45 A): 2 out of 6 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 1.2-3.8 4.9=77, 3734/1.8=66, 3.0/3730=59, ~3733=49...(12) HB2 SER 111 + HD3 PRO 412 OK 29 98 35 85 2.1-6.7 3763/1.8=21, 3726/3.8=16, ~3765=14, 4.9/3760=13...(19) HA3 GLY 110 - HD3 PRO 412 far 2 83 3 - 4.2-10.8 HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 5.2-7.2 HA ARG 108 - HD3 PRO 412 far 0 92 0 - 6.6-15.2 HA GLN 107 - HD3 PRO 412 far 0 65 0 - 9.8-18.4 Violated in 0 structures by 0.00 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 2 out of 5 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.2-3.2 3728/1.8=80, 3734=75, 1.8/3733=60, 3.0/3732=55...(11) HB2 SER 111 + HD2 PRO 412 OK 34 100 40 85 2.1-5.9 3734=23, 3.0/3765=18, 3762/1.8=16, 1.8/3733=14...(16) HA3 GLY 110 - HD2 PRO 412 far 2 65 3 - 3.4-10.4 HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 5.8-7.0 HA ARG 108 - HD2 PRO 412 far 0 99 0 - 7.5-15.4 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 2 out of 2 assignments used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.3-3.2 3.8=100 HA SER 111 + HD3 PRO 412 OK 21 99 25 84 1.6-7.0 3765/1.8=20, 3730=15, 3.8/3760=13, 3.0/3762=11...(20) Violated in 0 structures by 0.00 A. Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.0-3.1 3.8=100 HA SER 111 + HD2 PRO 412 OK 41 100 48 86 1.3-7.0 3732=22, 3.0/3763=15, 3.8/3760=14, 3730/1.8=14...(18) Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 5.24 A increased from 4.93 A): 2 out of 2 assignments used, quality = 0.92: HA SER 111 + HG3 PRO 112 OK 88 90 98 100 4.3-5.2 5.7=78, 3730/2.3=73, 3732/2.3=70, ~3728=57...(15) HA SER 111 + HG3 PRO 412 OK 31 90 38 92 2.3-8.5 3.8/3772=23, 3.8/3755=22, 3765/2.3=20, 4.8/1052=20...(17) Violated in 1 structures by 0.01 A. Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 5.16 A increased from 4.86 A): 2 out of 2 assignments used, quality = 0.98: HA SER 111 + HG2 PRO 112 OK 97 100 98 100 4.2-5.1 3730/2.3=81, 3732/2.3=76, 5.7=75, ~3728=56...(15) HA SER 111 + HG2 PRO 412 OK 35 100 38 93 3.0-8.4 3765/2.3=27, 3.8/3770=20, 3.8/3757=19, 4.8/1049=18...(18) Violated in 1 structures by 0.03 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 3 out of 11 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 87 97 90 100 1.5-4.5 3733=74, 1.8/3734=60, ~3728=56, 3.0/3732=55...(13) HA PRO 112 + HD2 PRO 412 OK 38 100 40 96 1.0-8.2 1036=26, 1052/2.3=22, 1049/2.3=20, 486/3.0=18...(22) HB3 SER 111 - HD2 PRO 412 poor 20 97 25 82 2.6-6.5 1.8/3763=19, 3.0/3765=18, 3733=18, 3731/3.8=13...(17) HA PHE 92 - HD2 PRO 412 far 0 98 0 - 7.2-13.1 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 7.4-13.3 HA GLN 91 - HD2 PRO 412 far 0 93 0 - 8.2-15.3 HA GLN 105 - HD2 PRO 412 far 0 97 0 - 8.4-15.4 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 9.3-13.0 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 9.3-14.2 HA GLN 59 - HD2 PRO 412 far 0 63 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 3 out of 12 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 34 97 35 100 1.7-4.7 4.9=63, 3733/1.8=59, 3.0/3730=53, 1.8/3762=53...(13) HA PRO 112 + HD3 PRO 412 OK 24 100 25 96 1.8-8.0 1052/2.3=22, 1036/1.8=21, 1049/2.3=20, 486/3.0=18...(22) HB3 SER 111 - HD3 PRO 412 far 17 97 18 - 3.2-7.7 HA PHE 92 - HD3 PRO 412 far 0 98 0 - 5.8-11.9 HA PHE 92 - HD3 PRO 112 far 0 98 0 - 6.2-12.8 HA GLN 105 - HD3 PRO 412 far 0 97 0 - 7.6-15.7 HA GLN 91 - HD3 PRO 412 far 0 93 0 - 7.8-14.9 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 8.0-14.6 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 8.7-13.7 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 9.3-11.8 HA GLN 105 - HD3 PRO 112 far 0 97 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 3770 from c13no.peaks (2.53, 4.13, 51.57 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 112 + HD2 PRO 412 OK 40 100 40 99 2.5-6.7 1.8/3772=25, 2.3/3760=22, 3783=21, 3757/1.8=21...(33) Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HB2 GLU 113 - HD2 PRO 112 poor 17 65 33 82 4.0-6.2 1268/549=65, 8.0=17, 8.6/3733=11, 8.7/3732=11...(6) HB2 GLU 113 - HD2 PRO 412 far 10 65 15 - 1.7-8.3 Violated in 11 structures by 0.38 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 2 out of 8 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 112 + HD2 PRO 412 OK 44 100 45 99 2.6-6.7 3781=24, 3755/1.8=23, 2.3/3760=21, 1.8/3770=21...(32) HG LEU 86 - HD2 PRO 412 far 0 81 0 - 5.6-14.7 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 6.1-13.9 HG LEU 87 - HD2 PRO 412 far 0 87 0 - 7.8-14.3 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 8.0-14.0 HG2 GLN 91 - HD2 PRO 412 far 0 97 0 - 9.0-15.1 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 10.0-15.2 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 8 assignments used, quality = 0.98: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.0-4.0 3.0=100 HB3 PRO 112 + HD2 PRO 412 OK 22 98 23 100 2.9-7.3 2.3/3772=23, 3785/2.3=22, 2.3/1036=22, 2.3/3770=20...(41) HB3 GLU 113 - HD2 PRO 412 far 4 85 5 - 2.9-9.2 HB3 PRO 109 - HD2 PRO 412 far 2 95 3 - 2.3-10.0 HB3 GLU 113 - HD2 PRO 112 far 0 85 0 - 5.1-7.3 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 5.8-7.8 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 8.9-12.7 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.50 A increased from 5.30 A): 2 out of 8 assignments used, quality = 0.63: HB3 LEU 89 + HD2 PRO 412 OK 47 100 50 94 2.7-9.3 ~3758=35, 3787/2.3=32, 3754/1.8=32, ~3776=31...(10) HB3 LEU 89 + HD2 PRO 112 OK 30 100 33 93 3.3-6.8 3754/1.8=48, ~3758=41, ~3776=37, 3.1/3775=29...(9) HB3 LEU 86 - HD2 PRO 112 far 12 98 13 - 3.9-13.2 HB3 LEU 86 - HD2 PRO 412 far 7 98 8 - 3.7-14.3 HB3 LEU 62 - HD2 PRO 112 far 2 92 3 - 5.6-11.5 HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 6.1-10.9 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 9.1-12.8 HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 9.4-13.7 Violated in 10 structures by 0.20 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 5.50 A increased from 4.70 A): 2 out of 4 assignments used, quality = 0.79: QD1 LEU 89 + HD2 PRO 412 OK 56 68 83 99 1.6-7.2 ~3787=57, 3.1/3774=42, ~3776=38, 1264/4.8=38...(14) QD1 LEU 89 + HD2 PRO 112 OK 52 68 80 95 1.8-6.0 ~3776=45, 3753/1.8=37, ~3758=32, ~3754=31...(11) QD2 LEU 93 - HD2 PRO 112 poor 17 99 23 75 4.3-10.5 3278/3.6=35, 1264/4.8=35, 1258/7.8=14, 3753/1.8=13...(6) QD2 LEU 93 - HD2 PRO 412 far 5 99 5 - 2.6-10.2 Violated in 0 structures by 0.00 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 89 - HG3 PRO 112 poor 20 90 38 58 1.4-8.4 3795/2.3=11, 3744/1038=11, 4.7/3813=10, ~3758=10...(9) QD2 LEU 89 - HG3 PRO 412 poor 16 90 23 81 1.7-6.0 3744/3.8=40, ~3787=22, 3795/2.3=14, 4.7/3813=12...(11) QD1 LEU 65 - HG3 PRO 112 far 0 100 0 - 4.6-8.7 QD1 LEU 65 - HG3 PRO 412 far 0 100 0 - 4.7-8.6 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 5.4-11.9 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 6.2-10.8 QD1 LEU 84 - HG3 PRO 412 far 0 93 0 - 8.1-13.8 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 8.2-12.5 Violated in 7 structures by 0.31 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 0 out of 10 assignments used, quality = 0.00: QG1 VAL 88 + HG3 PRO 412 far 17 100 18 - 1.7-7.7 QG1 VAL 88 + HG3 PRO 112 far 12 100 13 - 2.6-6.8 QD1 LEU 93 + HG3 PRO 412 far 3 60 5 - 3.4-8.8 QD1 LEU 93 + HG3 PRO 112 far 0 60 0 - 3.9-9.9 QD2 LEU 86 + HG3 PRO 112 far 0 90 0 - 4.3-11.7 QD2 LEU 86 + HG3 PRO 412 far 0 90 0 - 5.3-12.1 QD1 LEU 118 + HG3 PRO 412 far 0 68 0 - 7.2-13.2 QD2 LEU 118 + HG3 PRO 412 far 0 98 0 - 7.5-13.4 QD2 LEU 118 + HG3 PRO 112 far 0 98 0 - 8.6-11.1 QD1 LEU 118 + HG3 PRO 112 far 0 68 0 - 8.8-11.3 Violated in 17 structures by 0.30 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 2 out of 4 assignments used, quality = 0.61: QG2 VAL 88 + HG3 PRO 112 OK 39 99 43 93 1.7-7.2 8232/1.8=48, 8231=32, ~3794=26, 3148/8268=22...(9) QG2 VAL 88 + HG3 PRO 412 OK 36 99 40 91 1.4-6.3 3149/1.8=53, ~3789=29, 8231=25, 4.1/3813=24...(8) QG1 VAL 119 - HG3 PRO 412 far 0 68 0 - 7.6-13.1 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 8.5-11.9 Violated in 9 structures by 0.43 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 62 + HG3 PRO 412 far 3 63 5 - 3.9-7.7 HB3 LEU 86 + HG3 PRO 112 far 2 65 3 - 4.2-14.1 HG LEU 62 + HG3 PRO 112 far 2 63 3 - 4.2-10.2 HB3 LEU 86 + HG3 PRO 412 far 0 65 0 - 4.3-14.0 HB3 LEU 93 + HG3 PRO 112 far 0 100 0 - 6.2-13.7 HB3 LEU 93 + HG3 PRO 412 far 0 100 0 - 6.3-13.3 HB3 LEU 65 + HG3 PRO 112 far 0 90 0 - 6.5-12.1 HB3 LEU 65 + HG3 PRO 412 far 0 90 0 - 7.0-12.2 Violated in 17 structures by 1.08 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 out of 15 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 112 - HG3 PRO 412 poor 20 100 20 - 2.1-7.9 HA GLU 113 - HG3 PRO 412 far 2 96 3 - 2.3-9.0 HA GLU 113 - HG3 PRO 112 far 0 96 0 - 4.3-6.5 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 4.8-10.5 HA2 GLY 110 - HG3 PRO 412 far 0 98 0 - 5.0-11.6 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 5.9-9.1 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 6.3-9.4 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 6.3-14.2 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 7.5-13.6 QA GLY 128 - HG3 PRO 112 far 0 63 0 - 8.0-31.0 HA GLU 81 - HG3 PRO 412 far 0 76 0 - 8.2-15.4 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 8.3-12.7 HA3 GLY 94 - HG3 PRO 112 far 0 78 0 - 8.4-16.6 HA3 GLY 94 - HG3 PRO 412 far 0 78 0 - 8.5-15.9 Violated in 0 structures by 0.00 A. Peak 3781 from c13no.peaks (4.13, 1.82, 28.60 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 112 + HG3 PRO 412 OK 32 100 33 97 2.6-6.7 3772=23, 1.8/3755=19, 3760/2.3=18, 3770/1.8=17...(31) Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 2 out of 15 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 112 + HG2 PRO 412 OK 29 100 30 98 1.9-7.6 3755/1.8=20, 3760/2.3=19, 3757=19, 1.8/3770=18...(32) HA GLU 113 - HG2 PRO 412 far 7 96 8 - 3.4-9.4 HA GLU 113 - HG2 PRO 112 far 0 96 0 - 4.3-6.5 HA LEU 62 - HG2 PRO 112 far 0 60 0 - 5.1-10.5 HA2 GLY 110 - HG2 PRO 412 far 0 98 0 - 5.4-11.8 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 5.7-9.7 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 6.9-15.7 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 7.3-9.4 HA ARG 66 - HG2 PRO 112 far 0 97 0 - 7.7-12.6 HA ARG 66 - HG2 PRO 412 far 0 97 0 - 8.5-12.4 HA GLU 81 - HG2 PRO 412 far 0 76 0 - 8.6-14.4 QA GLY 128 - HG2 PRO 112 far 0 63 0 - 8.7-29.8 HA3 GLY 94 - HG2 PRO 112 far 0 78 0 - 8.7-16.3 HA3 GLY 94 - HG2 PRO 412 far 0 78 0 - 8.9-15.3 Violated in 0 structures by 0.00 A. Peak 3783 from c13no.peaks (4.13, 2.54, 28.60 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 112 + HG2 PRO 412 OK 27 100 28 98 2.5-6.7 3772/1.8=20, 3770=20, 3760/2.3=19, 3.0/3785=17...(33) 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 2.3-3.0 2.3=100 HB2 PRO 112 + HG2 PRO 412 OK 32 100 33 98 1.5-7.1 488=23, 1.8/3785=20, 2.3/1049=16, 3797/1.8=14...(42) QB GLU 85 - HG2 PRO 112 far 2 81 3 - 3.1-10.3 HG2 PRO 109 - HG2 PRO 412 far 0 100 0 - 3.9-13.4 QB GLU 114 - HG2 PRO 412 far 0 96 0 - 4.4-9.7 QB GLU 85 - HG2 PRO 412 far 0 81 0 - 4.7-11.7 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 5.5-8.8 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 6.3-13.3 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 6.6-11.6 HB2 LEU 118 - HG2 PRO 412 far 0 85 0 - 8.1-17.1 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.3-11.2 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 9.2-15.5 QB GLN 105 - HG2 PRO 412 far 0 99 0 - 9.9-15.9 HB2 LEU 118 - HG2 PRO 112 far 0 85 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 3785 from c13no.peaks (1.90, 2.54, 28.60 ppm; 3.43 A): 2 out of 8 assignments used, quality = 0.99: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-3.0 2.3=100 HB3 PRO 112 + HG2 PRO 412 OK 32 98 35 94 1.7-7.6 1.8/3784=16, 2.3/1049=14, 3.0/3770=11, 3756/2.3=10...(37) HB3 PRO 109 - HG2 PRO 412 far 2 95 3 - 3.2-11.8 HB3 GLU 113 - HG2 PRO 112 far 2 85 3 - 3.2-7.5 HB3 GLU 113 - HG2 PRO 412 far 0 85 0 - 4.9-9.3 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 7.3-11.8 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.5-9.5 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 7.9-11.8 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 HG3 PRO 112 - HG2 PRO 412 far 12 100 13 - 2.6-7.1 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 5.2-13.8 HG LEU 86 - HG2 PRO 412 far 0 81 0 - 6.5-14.5 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 6.7-12.9 HG LEU 87 - HG2 PRO 412 far 0 87 0 - 6.8-12.4 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 7.5-14.9 HG2 GLN 91 - HG2 PRO 412 far 0 97 0 - 8.3-14.2 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 8.8-14.6 HG LEU 84 - HG2 PRO 412 far 0 99 0 - 9.6-14.9 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 8 assignments used, quality = 0.27: HB3 LEU 89 + HG2 PRO 412 OK 27 71 43 89 1.6-8.7 3.9/3811=31, ~3776=23, ~3758=21, 6.4/3149=18...(13) HB3 LEU 89 - HG2 PRO 112 poor 18 71 25 - 2.8-7.8 HB3 LEU 86 - HG2 PRO 112 far 8 83 10 - 3.4-13.2 HB3 LEU 86 - HG2 PRO 412 far 4 83 5 - 3.9-14.6 HB3 LEU 93 - HG2 PRO 412 far 0 97 0 - 5.6-13.1 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 5.9-13.6 HB3 LEU 65 - HG2 PRO 112 far 0 98 0 - 6.6-12.4 HB3 LEU 65 - HG2 PRO 412 far 0 98 0 - 6.9-11.1 Violated in 16 structures by 2.37 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 5.50 A increased from 4.99 A): 2 out of 4 assignments used, quality = 0.90: QG2 VAL 88 + HG2 PRO 112 OK 74 99 78 97 2.4-7.5 8232=53, 3778/1.8=51, 2.1/3789=42, ~3794=41...(7) QG2 VAL 88 + HG2 PRO 412 OK 63 99 65 99 2.1-6.5 3149=57, 2.1/3789=55, 3778/1.8=48, 6.4/3787=46...(8) QG1 VAL 119 - HG2 PRO 412 far 0 68 0 - 8.0-13.1 QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 9.1-12.1 Violated in 2 structures by 0.03 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 2 out of 10 assignments used, quality = 0.51: QG1 VAL 88 + HG2 PRO 412 OK 34 100 35 96 2.3-7.7 2.1/3149=51, 3794/2.3=35, 3796/2.3=30, 4.1/3811=27...(14) QG1 VAL 88 + HG2 PRO 112 OK 26 100 28 94 1.8-6.8 2.1/8232=46, 3794/2.3=42, 3796/2.3=34, ~3778=27...(12) QD1 LEU 93 - HG2 PRO 112 far 3 60 5 - 4.3-10.5 QD1 LEU 93 - HG2 PRO 412 far 2 60 3 - 2.4-9.3 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 4.8-11.5 QD2 LEU 86 - HG2 PRO 412 far 0 90 0 - 5.7-11.5 QD1 LEU 118 - HG2 PRO 412 far 0 68 0 - 6.4-13.2 QD2 LEU 118 - HG2 PRO 412 far 0 98 0 - 7.8-13.6 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 8.5-11.4 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 8.6-10.8 Violated in 11 structures by 0.40 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 65 + HG2 PRO 112 far 5 92 5 - 4.5-9.0 QD2 LEU 93 + HG2 PRO 412 far 3 60 5 - 4.5-9.8 QD2 LEU 93 + HG2 PRO 112 far 0 60 0 - 4.8-11.0 QD1 LEU 65 + HG2 PRO 412 far 0 92 0 - 4.8-8.2 QD1 LEU 87 + HG2 PRO 412 far 0 60 0 - 5.8-10.9 QD1 LEU 87 + HG2 PRO 112 far 0 60 0 - 5.9-10.7 QD1 LEU 84 + HG2 PRO 112 far 0 60 0 - 8.3-12.8 QD1 LEU 84 + HG2 PRO 412 far 0 60 0 - 8.9-13.0 Violated in 17 structures by 0.42 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.19 A): 2 out of 2 assignments used, quality = 0.61: QD1 LEU 62 + HB3 PRO 412 OK 38 96 40 100 1.9-6.4 ~8264=54, ~8268=46, 3792/1.8=37, 2.1/2265=36...(26) QD1 LEU 62 + HB3 PRO 112 OK 37 96 40 97 1.4-8.3 3745/2.3=32, 8303/1.8=30, 2.1/3751=25, 2274=24...(22) Violated in 8 structures by 0.20 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.77 A increased from 4.02 A): 2 out of 2 assignments used, quality = 0.83: QD1 LEU 62 + HB2 PRO 412 OK 70 85 83 100 1.5-5.1 ~8266=65, ~8268=59, 2.1/3752=59, 3791/1.8=45...(29) QD1 LEU 62 + HB2 PRO 112 OK 44 85 53 99 1.5-7.6 3791/1.8=44, 3745/2.3=40, 8303=30, 2.1/3752=27...(22) Violated in 1 structures by 0.01 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 5.10 A increased from 4.08 A): 3 out of 11 assignments used, quality = 0.95: QD2 LEU 89 + HB2 PRO 412 OK 81 90 90 100 1.5-6.6 3744/2.3=99, ~3787=49, 3776/2.3=45, 3795/1.8=39...(15) QD2 LEU 89 + HB2 PRO 112 OK 56 90 65 95 2.3-6.6 3776/2.3=54, 3795/1.8=30, 3744/484=22, 6.5/3794=22...(12) QD1 LEU 65 + HB2 PRO 412 OK 38 100 60 63 3.8-6.7 8289/152=32, 8281/3752=25, 3795/1.8=11, 2395/152=8...(6) QD1 LEU 65 - HB2 PRO 112 poor 18 100 30 61 4.0-6.9 2361/8264=32, 8289/152=18, 2395/152=15, 8281/3752=12...(6) QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 5.6-8.4 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 5.9-11.2 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 6.4-11.4 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 8.5-13.3 QD2 LEU 45 - HB2 PRO 412 far 0 73 0 - 9.1-20.2 QD1 LEU 87 - HB3 PRO 338 far 0 76 0 - 9.1-19.8 QD1 LEU 84 - HB2 PRO 412 far 0 93 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 2 out of 15 assignments used, quality = 0.71: QG1 VAL 88 + HB2 PRO 112 OK 50 100 53 95 1.7-5.5 3796/1.8=34, 2262/8264=27, 3789/2.3=26, ~8232=24...(18) QG1 VAL 88 + HB2 PRO 412 OK 42 100 45 93 1.7-6.9 3789/2.3=35, 3796/1.8=30, ~3149=26, ~8232=20...(17) QD1 LEU 93 - HB2 PRO 112 poor 20 60 33 - 2.4-8.9 QD1 LEU 93 - HB2 PRO 412 far 9 60 15 - 2.9-8.3 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 5.1-11.7 QD2 LEU 86 - HB2 PRO 412 far 0 90 0 - 6.6-11.9 QD1 LEU 118 - HB2 PRO 412 far 0 68 0 - 7.2-13.4 QD2 LEU 118 - HB2 PRO 412 far 0 98 0 - 7.7-13.0 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 8.0-10.9 QD2 LEU 86 - HB3 PRO 338 far 0 73 0 - 8.1-21.5 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 8.1-10.4 QG2 VAL 77 - HB3 PRO 338 far 0 66 0 - 8.8-19.8 QG1 VAL 77 - HB3 PRO 338 far 0 86 0 - 9.0-17.6 HB3 LEU 96 - HB2 PRO 412 far 0 93 0 - 9.1-16.5 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 9.2-15.0 Violated in 8 structures by 0.22 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.84 A increased from 4.30 A): 3 out of 9 assignments used, quality = 0.91: QD2 LEU 89 + HB3 PRO 412 OK 74 90 83 100 1.7-5.5 3744/2.3=97, ~3787=44, 3776/2.3=44, 3793/1.8=31...(13) QD2 LEU 89 + HB3 PRO 112 OK 57 90 70 91 1.5-7.3 3776/2.3=53, 3793/1.8=21, ~3758=19, ~3754=19...(11) QD1 LEU 65 + HB3 PRO 412 OK 20 100 45 45 3.7-6.8 8281/3751=16, 3793/1.8=14, 8289/144=10, 2361/2265=6...(6) QD1 LEU 65 - HB3 PRO 112 poor 12 100 25 48 3.9-7.4 8281/8266=28, 8281/3751=13, 3793/1.8=7, 8289/144=7 QD1 LEU 87 - HB3 PRO 412 far 0 93 0 - 6.1-12.3 QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 6.2-10.0 QD2 LEU 45 - HB3 PRO 412 far 0 73 0 - 8.2-20.3 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 8.5-13.0 QD1 LEU 84 - HB3 PRO 412 far 0 93 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 2 out of 12 assignments used, quality = 0.69: QG1 VAL 88 + HB3 PRO 112 OK 47 100 50 95 1.8-5.9 3794/1.8=40, 2262/8266=28, 3789/2.3=26, ~8232=23...(16) QG1 VAL 88 + HB3 PRO 412 OK 41 100 45 91 1.2-7.9 3789/2.3=34, 3794/1.8=34, ~3149=26, ~8232=20...(16) QD1 LEU 93 - HB3 PRO 112 poor 17 60 40 72 3.0-9.0 3279/2.3=40, 3845/4.9=25, ~3278=17, 1265/7.1=15...(9) QD1 LEU 93 - HB3 PRO 412 far 3 60 5 - 1.4-7.7 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 5.2-10.3 QD1 LEU 118 - HB3 PRO 412 far 0 68 0 - 5.9-13.1 QD2 LEU 86 - HB3 PRO 412 far 0 90 0 - 6.1-11.7 QD2 LEU 118 - HB3 PRO 412 far 0 98 0 - 6.7-12.9 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 7.7-10.9 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 8.0-10.6 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 8.5-15.8 QD1 ILE 100 - HB3 PRO 412 far 0 68 0 - 9.1-15.1 Violated in 8 structures by 0.16 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 2 out of 10 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 112 + HB2 PRO 412 OK 21 100 23 93 1.6-6.9 1.8/3784=14, 1052/2.3=14, 3772/3.0=11, 3755/3.0=10...(37) HG LEU 86 - HB2 PRO 112 far 0 81 0 - 5.3-13.9 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 6.2-12.6 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 6.5-12.2 HG LEU 86 - HB2 PRO 412 far 0 81 0 - 7.0-14.2 HG2 GLN 91 - HB2 PRO 412 far 0 97 0 - 7.2-11.6 HG LEU 87 - HB2 PRO 412 far 0 87 0 - 7.6-13.1 HG LEU 86 - HB3 PRO 338 far 0 64 0 - 8.7-28.2 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 9.3-15.3 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 15 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 112 - HB2 PRO 412 far 5 100 5 - 2.9-6.7 HB2 LEU 93 - HB2 PRO 112 far 2 89 3 - 2.7-10.2 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 3.6-7.4 HB3 GLU 113 - HB2 PRO 412 far 0 100 0 - 3.8-9.7 HB2 LEU 93 - HB2 PRO 412 far 0 89 0 - 4.1-10.8 HB3 PRO 109 - HB2 PRO 412 far 0 65 0 - 5.1-11.8 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 5.6-10.1 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 5.9-16.6 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 6.2-9.7 HG LEU 118 - HB2 PRO 412 far 0 81 0 - 7.6-16.0 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.7-9.3 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 8.0-11.9 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 9.5-13.3 HB3 GLU 81 - HB2 PRO 412 far 0 68 0 - 9.7-16.9 Violated in 0 structures by 0.00 A. Peak 3799 from c13no.peaks (4.13, 1.91, 32.80 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 112 + HB3 PRO 412 OK 22 100 23 100 2.9-7.3 3772/2.3=23, 2.3/3785=22, 1036/2.3=21, 3770/2.3=20...(41) HA GLN 64 - HB3 PRO 412 far 0 93 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 1 out of 17 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-4.0 3.0=100 HD3 PRO 112 - HB3 PRO 412 poor 20 100 20 - 3.9-7.8 HA GLU 113 - HB3 PRO 112 far 17 96 18 - 3.8-5.8 HA GLU 113 - HB3 PRO 412 far 2 96 3 - 3.3-8.9 HA LEU 62 - HB3 PRO 112 far 2 60 3 - 4.3-9.9 HA LEU 62 - HB3 PRO 412 far 0 60 0 - 4.5-8.5 HA2 GLY 110 - HB3 PRO 412 far 0 98 0 - 6.0-12.4 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 6.5-14.5 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 6.9-15.5 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 7.2-12.7 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 7.5-12.8 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 8.0-10.2 HA3 GLY 94 - HB3 PRO 412 far 0 78 0 - 8.4-14.4 HA GLU 81 - HB3 PRO 412 far 0 76 0 - 9.0-15.1 HD3 PRO 58 - HB3 PRO 112 far 0 100 0 - 9.2-16.6 HA VAL 104 - HB3 PRO 412 far 0 95 0 - 9.4-17.0 HA ARG 48 - HB3 PRO 412 far 0 73 0 - 9.9-17.0 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 2 out of 16 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 112 + HB2 PRO 412 OK 22 100 23 99 2.4-8.1 2.3/3784=18, 3755/2.3=18, 3760/3.0=17, 3756/1.8=16...(40) HA GLU 113 - HB2 PRO 112 far 14 96 15 - 3.7-5.8 HA GLU 113 - HB2 PRO 412 far 5 96 5 - 2.8-8.4 HA LEU 62 - HB2 PRO 112 far 2 60 3 - 3.6-9.3 HA LEU 62 - HB2 PRO 412 far 2 60 3 - 3.9-7.6 HA3 GLY 94 - HB2 PRO 112 far 0 78 0 - 6.1-14.0 HA2 GLY 110 - HB2 PRO 412 far 0 98 0 - 6.4-12.9 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 7.4-16.7 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 7.4-12.2 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 7.9-12.2 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 8.1-10.2 HA3 GLY 94 - HB2 PRO 412 far 0 78 0 - 8.6-13.5 QA GLY 128 - HB2 PRO 112 far 0 63 0 - 9.2-29.6 HA GLU 81 - HB2 PRO 412 far 0 76 0 - 9.5-16.2 HA ARG 48 - HB2 PRO 412 far 0 73 0 - 9.7-17.0 Violated in 2 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 112 + HB2 PRO 412 OK 22 100 23 99 1.9-7.1 3772/2.3=20, 1036/2.3=19, 2.3/3784=19, 3770/2.3=18...(40) HA GLN 64 - HB2 PRO 412 far 0 93 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A): 2 out of 6 assignments used, quality = 0.93: H GLU 114 + HA PRO 112 OK 90 96 95 99 3.5-5.3 535/3.5=85, 3807/2.3=51, 6.9=42, 572/4.8=32...(8) H GLU 114 + HA PRO 412 OK 26 96 35 79 1.8-7.9 536/3809=20, 1280/6.6=18, 563/5.9=15, 572/4.8=14...(15) H LEU 118 - HA PRO 412 far 0 90 0 - 6.2-12.6 H ALA 61 - HA PRO 112 far 0 63 0 - 7.4-14.2 H LEU 118 - HA PRO 112 far 0 90 0 - 7.5-10.3 H ALA 61 - HA PRO 412 far 0 63 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 0 out of 2 assignments used, quality = 0.00: H ALA 115 + HA PRO 112 poor 20 98 20 - 3.7-5.9 H ALA 115 + HA PRO 412 far 7 98 8 - 1.7-8.1 Violated in 14 structures by 0.54 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 0 out of 4 assignments used, quality = 0.00: H LEU 89 - HA PRO 412 poor 18 85 25 87 2.3-10.2 4.7/3744=56, 3813/3.8=27, 3811/3.8=24, 3.9/3741=20...(8) H LEU 89 - HA PRO 112 poor 15 85 28 65 3.3-6.9 3813/3.8=22, 4.1/3743=14, 3811/3.8=14, 3813/1052=8...(10) H ALA 116 - HA PRO 412 far 8 81 10 - 2.5-8.9 H ALA 116 - HA PRO 112 far 6 81 8 - 3.4-6.7 Violated in 11 structures by 0.36 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.50 A increased from 5.29 A): 1 out of 7 assignments used, quality = 0.37: H GLU 114 + HB2 PRO 112 OK 37 99 38 100 4.4-6.7 535/3.7=92, 6.8=54, 3803/2.3=47, 1280/6.2=32...(8) H GLU 114 - HB2 PRO 412 far 7 99 8 - 3.9-8.7 H ALA 43 - HB3 PRO 38 far 7 59 13 - 5.5-7.8 H LEU 118 - HB2 PRO 412 far 0 100 0 - 8.4-14.7 H GLN 82 - HB2 PRO 112 far 0 93 0 - 9.3-18.2 H LEU 118 - HB2 PRO 112 far 0 100 0 - 9.4-12.3 HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 9.4-14.1 Violated in 13 structures by 0.36 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.71 A increased from 4.43 A): 2 out of 6 assignments used, quality = 0.95: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 1.9-4.7 3.7=100 H GLU 113 + HB3 PRO 412 OK 21 93 25 92 2.2-7.5 3809/2.3=22, 3814/2.3=22, 3815/3.0=21, 3.5/1042=17...(21) H VAL 88 - HB3 PRO 112 far 13 89 15 - 3.3-8.6 H VAL 88 - HB3 PRO 412 far 13 89 15 - 4.2-10.2 H GLY 110 - HB3 PRO 412 far 2 73 3 - 4.6-11.6 H GLY 110 - HB3 PRO 112 far 0 73 0 - 7.2-8.8 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 6 assignments used, quality = 0.97: H GLU 113 + HA PRO 112 OK 93 93 100 100 2.4-3.5 3.5=100 H GLU 113 + HA PRO 412 OK 50 93 55 97 1.2-7.8 3815/3.6=22, 3.7/486=21, 3814/3.8=20, 3.7/1042=18...(25) H VAL 88 - HA PRO 112 far 2 89 3 - 4.8-9.8 H GLY 110 - HA PRO 412 far 0 73 0 - 5.3-9.5 H VAL 88 - HA PRO 412 far 0 89 0 - 5.4-11.7 H GLY 110 - HA PRO 112 far 0 73 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.95: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 1.4-4.6 3.7=100 H GLU 113 + HB2 PRO 412 OK 24 93 28 92 1.7-7.2 3809/2.3=21, 3814/2.3=21, 3815/3.0=21, 3.5/486=19...(22) H VAL 88 - HB2 PRO 112 far 13 89 15 - 3.6-8.7 H VAL 88 - HB2 PRO 412 far 9 89 10 - 3.6-9.5 H GLY 110 - HB2 PRO 412 far 0 73 0 - 5.2-11.8 H GLY 110 - HB2 PRO 112 far 0 73 0 - 7.8-8.8 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 6 assignments used, quality = 0.55: H LEU 89 + HG2 PRO 412 OK 40 100 43 95 2.4-7.9 3.9/3787=58, 3813/1.8=41, 4.1/3149=38, 4.1/3789=32...(9) H LEU 89 + HG2 PRO 112 OK 24 100 30 81 2.5-8.3 4.1/8232=35, 3813/1.8=35, 4.1/3789=25, 3805/3.8=19...(8) H ALA 116 - HG2 PRO 412 far 0 100 0 - 5.4-11.9 H ALA 116 - HG2 PRO 112 far 0 100 0 - 6.8-9.8 H GLN 59 - HG2 PRO 412 far 0 85 0 - 9.4-13.6 H GLN 59 - HG2 PRO 112 far 0 85 0 - 9.4-14.2 Violated in 9 structures by 0.52 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.82: H GLU 113 + HG2 PRO 112 OK 77 93 83 100 1.7-5.0 5.0=83, 549/2.3=81, 3816/2.3=50, 3814/1.8=49...(18) H GLU 113 + HG2 PRO 412 OK 22 93 25 93 3.1-7.9 3815/2.3=24, 3814/1.8=24, 3.5/1049=20, 3.7/3785=19...(20) H VAL 88 - HG2 PRO 112 far 11 89 13 - 4.3-8.7 H VAL 88 - HG2 PRO 412 far 9 89 10 - 4.0-9.4 H GLY 110 - HG2 PRO 412 far 2 73 3 - 3.1-11.6 H GLY 110 - HG2 PRO 112 far 0 73 0 - 7.4-8.7 Violated in 1 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 2 out of 6 assignments used, quality = 0.47: H LEU 89 + HG3 PRO 412 OK 30 97 35 87 1.5-8.4 3811/1.8=47, 3805/3.8=30, 4.7/3776=27, 4.1/3778=27...(8) H LEU 89 + HG3 PRO 112 OK 25 97 30 85 2.5-8.0 4.7/3776=33, 4.1/3778=30, 3811/1.8=28, 3805/3.8=25...(8) H ALA 116 - HG3 PRO 412 far 0 96 0 - 5.8-11.7 H ALA 116 - HG3 PRO 112 far 0 96 0 - 7.0-9.6 H GLN 59 - HG3 PRO 412 far 0 63 0 - 8.4-13.2 H GLN 59 - HG3 PRO 112 far 0 63 0 - 8.7-13.5 Violated in 12 structures by 0.47 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.97 A increased from 4.68 A): 2 out of 6 assignments used, quality = 0.92: H GLU 113 + HG3 PRO 112 OK 86 93 93 100 1.7-5.2 5.0=98, 549/2.3=85, 3812/1.8=67, 3816/2.3=56...(19) H GLU 113 + HG3 PRO 412 OK 41 93 48 93 3.3-7.8 3815/2.3=26, 3.5/1052=23, 3809/3.8=19, 3812/1.8=19...(19) H VAL 88 - HG3 PRO 412 far 13 89 15 - 3.3-9.9 H VAL 88 - HG3 PRO 112 far 11 89 13 - 3.3-9.8 H GLY 110 - HG3 PRO 412 far 2 73 3 - 3.6-11.3 H GLY 110 - HG3 PRO 112 far 0 73 0 - 6.6-8.9 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 6 assignments used, quality = 0.95: H GLU 113 + HD2 PRO 112 OK 91 93 98 100 2.7-4.3 549=92, 1268/3771=65, 3812/2.3=61, 3816/1.8=59...(17) H GLU 113 + HD2 PRO 412 OK 48 93 55 94 2.3-6.3 3814/2.3=24, 3.5/1036=20, 3809/3.6=20, 545/3.8=17...(21) H GLY 110 - HD2 PRO 412 far 2 73 3 - 1.9-9.7 H GLY 110 - HD2 PRO 112 far 0 73 0 - 5.1-7.0 H VAL 88 - HD2 PRO 412 far 0 89 0 - 5.5-10.9 H VAL 88 - HD2 PRO 112 far 0 89 0 - 6.0-10.2 Violated in 0 structures by 0.00 A. Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 2 out of 6 assignments used, quality = 0.93: H GLU 113 + HD3 PRO 112 OK 91 93 98 100 2.7-4.7 549/1.8=91, 5.6=75, 3812/2.3=64, 550/4.9=57...(15) H GLU 113 + HD3 PRO 412 OK 27 93 30 95 3.8-6.7 3815/1.8=29, 3814/2.3=25, 3809/3.6=21, 545/3.8=19...(20) H VAL 88 - HD3 PRO 112 far 7 89 8 - 5.0-9.8 H VAL 88 - HD3 PRO 412 far 4 89 5 - 4.4-10.0 H GLY 110 - HD3 PRO 412 far 2 73 3 - 1.8-9.9 H GLY 110 - HD3 PRO 112 far 0 73 0 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 5.16 A increased from 4.34 A): 2 out of 6 assignments used, quality = 0.95: H GLU 114 + HG2 GLU 113 OK 91 93 98 100 1.8-5.1 4.9=100 H GLU 114 + HG2 GLU 413 OK 40 93 50 85 2.9-8.8 1280/3.0=38, 3819/1.8=28, 5.7/3840=24, 3828/3.0=15...(12) H LEU 118 - HG2 GLU 113 far 5 97 5 - 4.9-10.7 H LEU 118 - HG2 GLU 413 far 2 97 3 - 4.5-14.5 H GLU 85 - HG2 GLU 113 far 0 60 0 - 7.5-17.3 H GLN 82 - HG2 GLU 113 far 0 99 0 - 9.6-21.4 Violated in 1 structures by 0.01 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.36 A increased from 4.11 A): 2 out of 6 assignments used, quality = 0.91: H GLU 113 + HG2 GLU 113 OK 89 93 95 100 1.8-4.5 1268/3.0=74, 4.9=70, 2.9/492=64, 3827/3.0=56...(23) H GLU 113 + HG2 GLU 413 OK 24 93 30 87 2.7-7.6 3820/1.8=22, 1266=19, 3829/3.0=13, 536/3817=12...(22) H GLY 110 - HG2 GLU 413 far 2 73 3 - 4.3-11.9 H GLY 110 - HG2 GLU 113 far 0 73 0 - 4.7-10.6 H VAL 88 - HG2 GLU 413 far 0 89 0 - 6.7-12.3 H VAL 88 - HG2 GLU 113 far 0 89 0 - 6.9-14.3 Violated in 1 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 4.95 A increased from 4.40 A): 2 out of 7 assignments used, quality = 0.89: H GLU 114 + HG3 GLU 113 OK 82 93 88 100 1.8-5.3 4.9=100 H GLU 114 + HG3 GLU 413 OK 39 93 53 80 2.1-8.2 1280/3.0=37, 3817/1.8=23, 536/3820=20, 3.6/491=16...(10) H LEU 118 - HG3 GLU 413 far 12 97 13 - 3.9-13.5 H LEU 118 - HG3 GLU 113 far 2 97 3 - 4.3-10.3 H GLU 85 - HG3 GLU 113 far 0 60 0 - 7.9-17.1 H GLN 82 - HG3 GLU 113 far 0 99 0 - 9.7-21.0 H GLU 85 - HG3 GLU 413 far 0 60 0 - 10.0-16.6 Violated in 3 structures by 0.06 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.41 A increased from 4.15 A): 2 out of 6 assignments used, quality = 0.90: H GLU 113 + HG3 GLU 113 OK 85 100 85 100 1.8-4.8 1268/3.0=80, 4.9=72, 1266/1.8=63, 2.9/1431=59...(20) H GLU 113 + HG3 GLU 413 OK 37 100 43 87 2.0-6.8 1267=29, 1266/1.8=18, 1663/3839=17, 2.9/491=15...(18) H GLY 110 - HG3 GLU 113 far 5 92 5 - 4.3-10.2 H GLY 110 - HG3 GLU 413 far 2 92 3 - 4.1-10.8 H VAL 88 - HG3 GLU 413 far 0 68 0 - 6.8-12.8 H VAL 88 - HG3 GLU 113 far 0 68 0 - 7.2-14.3 Violated in 2 structures by 0.01 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 9 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.6-2.9 2.9=100 H GLU 113 - HA GLU 413 far 9 93 10 - 2.2-6.4 H VAL 88 - HA ARG 366 far 2 46 5 - 2.0-8.1 H GLY 110 - HA GLU 413 far 2 73 3 - 3.3-12.0 H VAL 88 - HA ARG 66 far 1 46 3 - 3.6-8.5 H GLY 110 - HA GLU 113 far 0 73 0 - 6.2-8.8 H VAL 88 - HA GLU 113 far 0 89 0 - 7.8-12.2 H VAL 88 - HA GLU 413 far 0 89 0 - 8.6-13.0 H GLU 113 - HA ARG 366 far 0 49 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 3822 from c13no.peaks (7.83, 3.80, 61.11 ppm; 4.11 A): 1 out of 9 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 2.5-3.6 3.6=100 H GLU 114 - HA GLU 413 far 17 99 18 - 1.4-7.4 H LEU 118 - HA GLU 413 far 0 100 0 - 4.6-12.8 H LEU 118 - HA GLU 113 far 0 100 0 - 5.7-8.5 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 6.2-9.3 H GLN 82 - HA ARG 366 far 0 49 0 - 7.2-16.2 HE21 GLN 71 - HA ARG 366 far 0 29 0 - 7.9-14.0 H ALA 43 - HA ARG 66 far 0 37 0 - 9.8-12.6 H GLN 82 - HA ARG 66 far 0 49 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 1 out of 8 assignments used, quality = 0.56: H GLU 67 + HA ARG 66 OK 56 56 100 100 2.3-3.6 3.6=100 QE PHE 47 - HA ARG 66 poor 14 34 40 - 3.3-7.4 HH2 TRP 72 - HA ARG 366 poor 13 57 23 - 2.7-9.8 QE PHE 47 - HA ARG 366 poor 10 34 30 - 3.3-9.5 HH2 TRP 72 - HA ARG 66 far 9 57 15 - 3.4-9.8 H GLU 67 - HA ARG 366 far 8 56 15 - 2.9-7.8 HZ2 TRP 72 - HA ARG 366 poor 8 28 28 - 2.9-10.6 HZ2 TRP 72 - HA ARG 66 far 3 28 10 - 3.0-8.5 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.60 A increased from 4.09 A): 2 out of 8 assignments used, quality = 0.75: H ALA 116 + HA GLU 113 OK 68 81 85 99 3.2-4.9 2.9/3842=78, 533/575=42, 975=40, 544/2.9=30...(15) H ALA 116 + HA GLU 413 OK 23 81 45 65 1.6-8.9 565/567=30, 544/3.0=13, 975=13, 978/3837=10...(11) H LEU 68 - HA ARG 66 poor 11 49 23 - 3.4-6.0 H LEU 68 - HA ARG 366 far 4 49 8 - 4.4-10.1 H LEU 89 - HA ARG 366 far 1 43 3 - 3.9-10.6 H LEU 89 - HA ARG 66 far 0 43 0 - 5.7-9.7 H LEU 89 - HA GLU 413 far 0 85 0 - 5.8-11.0 H LEU 89 - HA GLU 113 far 0 85 0 - 5.9-10.7 Violated in 1 structures by 0.01 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.3-2.9 3.0=100 H ARG 66 - HA ARG 366 far 4 54 8 - 3.4-7.2 H GLU 81 - HA ARG 366 far 0 37 0 - 7.2-16.5 H ARG 66 - HA GLU 413 far 0 98 0 - 8.9-13.1 H GLU 81 - HA ARG 66 far 0 37 0 - 9.1-16.3 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 4.26 A increased from 3.79 A): 3 out of 19 assignments used, quality = 0.78: H GLU 114 + HB3 GLU 113 OK 47 76 63 100 1.9-4.6 4.2=100 H GLN 82 + HB3 GLU 81 OK 43 47 93 100 3.1-4.2 4.6=78, 1058/2.9=66, 335/4.0=60, 2911/2.9=50...(9) H GLU 114 + HB3 GLU 413 OK 26 76 45 77 1.7-9.3 1280=33, 4.7/1283=21, 3819/3.0=15, 5.7/1683=14...(10) H GLU 85 - HB3 GLU 81 poor 10 33 30 - 3.3-5.7 H LEU 118 - HB3 GLU 413 far 2 85 3 - 4.0-13.8 H GLN 82 - HB2 ARG 74 far 2 75 3 - 4.0-14.2 H GLU 85 - HB2 ARG 74 far 0 56 0 - 4.7-13.6 H LEU 118 - HB3 GLU 113 far 0 85 0 - 5.3-10.4 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 5.9-13.1 H GLU 85 - HB3 GLU 381 far 0 33 0 - 6.1-13.5 HE21 GLN 71 - HB2 ARG 374 far 0 69 0 - 7.1-16.2 H GLN 82 - HB3 GLU 381 far 0 47 0 - 7.7-16.0 HE21 GLN 71 - HB3 GLU 381 far 0 43 0 - 8.4-20.9 H GLN 82 - HB2 ARG 374 far 0 75 0 - 8.7-16.4 H GLU 85 - HB2 ARG 374 far 0 56 0 - 9.0-15.8 H GLU 85 - HB3 GLU 113 far 0 83 0 - 9.4-17.4 H ALA 43 - HB2 ARG 374 far 0 73 0 - 9.8-18.6 HE21 GLN 71 - HB3 GLU 81 far 0 43 0 - 9.9-21.6 H GLU 114 - HB3 GLU 81 far 0 30 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 4.00 A increased from 3.77 A): 1 out of 12 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.1-3.9 4.0=99, 1268/1.8=89, 536/4.2=50, 1266/3.0=42...(24) H GLU 113 - HB3 GLU 413 poor 18 100 23 82 2.8-7.8 536/1280=27, 3820/3.0=16, 3829/1.8=14, 564/1283=14...(20) H GLY 110 - HB3 GLU 413 far 7 92 8 - 1.9-13.1 H GLY 110 - HB3 GLU 113 far 0 92 0 - 6.0-9.8 H VAL 88 - HB3 GLU 413 far 0 68 0 - 7.1-14.4 H VAL 88 - HB3 GLU 81 far 0 26 0 - 7.2-11.7 H VAL 88 - HB3 GLU 381 far 0 26 0 - 7.6-14.0 H GLU 113 - HB3 GLU 81 far 0 46 0 - 8.1-16.9 H VAL 88 - HB3 GLU 113 far 0 68 0 - 8.8-13.5 H VAL 88 - HB2 ARG 74 far 0 44 0 - 9.2-15.4 H VAL 88 - HB2 ARG 374 far 0 44 0 - 9.8-17.3 H GLU 113 - HB3 GLU 381 far 0 46 0 - 10.0-18.1 Violated in 0 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 4.35 A increased from 3.67 A): 3 out of 11 assignments used, quality = 0.97: H GLU 114 + HB2 GLU 113 OK 89 93 95 100 2.2-4.4 4.2=100 H GLN 82 + HB2 GLU 81 OK 63 65 98 100 3.0-4.3 4.6=84, 1062/1.8=77, 1058/2.9=68, 339/4.0=61...(9) H GLU 114 + HB2 GLU 413 OK 34 93 53 70 1.5-9.0 1280/1.8=39, 3819/3.0=17, 3817/3.0=15, 536/3829=11...(9) H GLU 85 - HB2 GLU 81 far 1 33 3 - 4.2-6.7 H LEU 118 - HB2 GLU 413 far 0 97 0 - 4.7-14.4 H GLU 85 - HB2 GLU 381 far 0 33 0 - 6.1-14.1 H LEU 118 - HB2 GLU 113 far 0 97 0 - 6.1-9.8 HE21 GLN 71 - HB2 GLU 381 far 0 49 0 - 7.3-20.9 H GLN 82 - HB2 GLU 381 far 0 65 0 - 7.8-16.5 HE21 GLN 71 - HB2 GLU 81 far 0 49 0 - 8.8-21.1 H GLU 85 - HB2 GLU 113 far 0 60 0 - 9.5-15.7 Violated in 0 structures by 0.00 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 2 out of 9 assignments used, quality = 0.94: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-3.3 4.0=83, 3827/1.8=55, 536/4.2=41, 4.9/3851=38...(21) H GLU 113 + HB2 GLU 413 OK 21 93 40 57 1.7-8.0 3820/3.0=13, 3827/1.8=10, 3818/3.0=10, 536/3828=7...(14) H GLY 110 - HB2 GLU 413 far 7 73 10 - 2.1-12.8 H GLY 110 - HB2 GLU 113 far 0 73 0 - 5.6-8.8 H VAL 88 - HB2 GLU 113 far 0 89 0 - 8.1-12.6 H VAL 88 - HB2 GLU 381 far 0 53 0 - 8.3-15.4 H VAL 88 - HB2 GLU 413 far 0 89 0 - 8.3-14.4 H VAL 88 - HB2 GLU 81 far 0 53 0 - 8.4-12.3 H GLU 113 - HB2 GLU 81 far 0 57 0 - 9.3-18.5 Violated in 0 structures by 0.00 A. Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 1 out of 10 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 3.6-3.7 4.0=96, 1050/1.8=86, 1051/2.9=59, 1052/2.9=58...(13) H ARG 66 - HB3 GLU 381 far 0 37 0 - 4.6-17.8 H GLU 81 - HB2 ARG 74 far 0 64 0 - 4.9-14.1 H GLU 81 - HB2 ARG 374 far 0 64 0 - 7.5-16.1 H ARG 66 - HB3 GLU 81 far 0 37 0 - 8.2-16.5 H ARG 66 - HB3 GLU 413 far 0 89 0 - 8.2-15.5 H ARG 66 - HB2 ARG 74 far 0 61 0 - 8.9-16.7 H ARG 66 - HB2 ARG 374 far 0 61 0 - 9.7-17.1 H GLU 81 - HB3 GLU 381 far 0 39 0 - 9.8-15.5 H ARG 66 - HB3 GLU 113 far 0 89 0 - 9.9-15.4 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 2.5-3.2 4.0=95, 3830/1.8=72, 1051/2.9=49, 1052/2.9=48...(12) H ARG 66 - HB2 GLU 381 far 0 63 0 - 5.7-18.8 H ARG 66 - HB2 GLU 81 far 0 63 0 - 8.3-17.4 H ARG 66 - HB2 GLU 413 far 0 98 0 - 9.0-14.5 H GLU 81 - HB2 GLU 381 far 0 43 0 - 9.7-15.9 H ARG 66 - HB2 GLU 113 far 0 98 0 - 9.9-16.1 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 4.95 A): 2 out of 2 assignments used, quality = 0.95: QD1 LEU 62 + HG2 GLU 413 OK 88 99 90 99 1.6-6.2 3835/1.8=47, 3837/3.7=42, 2276=39, 2.1/3833=39...(17) QD1 LEU 62 + HG2 GLU 113 OK 57 99 63 92 1.7-7.0 2.1/8211=30, 3835/1.8=26, 3837/3.9=23, 2276=23...(15) Violated in 0 structures by 0.00 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.50 A increased from 5.18 A): 2 out of 2 assignments used, quality = 0.89: QD2 LEU 62 + HG2 GLU 413 OK 77 100 78 100 1.8-6.0 8213/3.7=89, 2.1/3832=54, 3834/1.8=48, ~3835=43...(18) QD2 LEU 62 + HG2 GLU 113 OK 50 100 53 95 1.5-9.3 2.1/3832=35, 8211=32, 3834/1.8=31, ~3835=24...(15) Violated in 0 structures by 0.00 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 5.50 A increased from 4.95 A): 2 out of 2 assignments used, quality = 0.82: QD2 LEU 62 + HG3 GLU 413 OK 68 95 73 100 2.8-6.2 8213/3.7=78, 2.1/3835=55, 3833/1.8=48, ~3832=42...(16) QD2 LEU 62 + HG3 GLU 113 OK 44 95 50 94 1.8-8.8 3833/1.8=31, 2.1/3835=31, ~3832=27, 3836/3.9=22...(15) Violated in 0 structures by 0.00 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 5.11 A increased from 4.54 A): 2 out of 2 assignments used, quality = 0.88: QD1 LEU 62 + HG3 GLU 413 OK 79 89 90 99 2.2-5.6 3832/1.8=49, 3837/3.7=42, 2.1/3834=42, ~3833=33...(17) QD1 LEU 62 + HG3 GLU 113 OK 44 89 53 94 1.8-6.6 3832/1.8=32, 2.1/3834=27, ~8211=24, 3837/3.9=24...(15) Violated in 0 structures by 0.00 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.77 A increased from 4.24 A): 2 out of 8 assignments used, quality = 0.97: QD2 LEU 62 + HA GLU 413 OK 95 100 95 100 1.9-4.9 1618/1623=65, 8213=62, 2.1/3837=52, 1275/3.0=38...(25) QD2 LEU 62 + HA GLU 113 OK 44 100 48 94 2.6-6.9 2.1/3837=30, 8211/3.9=21, 3751/4.9=19, 3834/3.9=17...(21) QD1 LEU 73 - HA ARG 366 far 1 54 3 - 4.8-9.7 QD1 LEU 73 - HA ARG 66 far 0 54 0 - 5.3-9.1 QD2 LEU 62 - HA ARG 66 far 0 57 0 - 5.5-8.7 HB3 ARG 44 - HA ARG 66 far 0 57 0 - 5.6-12.5 HB3 ARG 44 - HA ARG 366 far 0 57 0 - 5.9-12.6 QD2 LEU 62 - HA ARG 366 far 0 57 0 - 6.1-10.1 Violated in 1 structures by 0.00 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 4.44 A increased from 3.95 A): 2 out of 6 assignments used, quality = 0.94: QD1 LEU 62 + HA GLU 413 OK 88 99 90 99 1.5-4.9 2.1/8213=58, 1619/1623=51, 8304=33, 1274/3.0=30...(21) QD1 LEU 62 + HA GLU 113 OK 51 99 55 93 3.4-6.3 3791/4.9=22, 2.1/3836=21, 1274/2.9=20, 3832/3.9=18...(21) QD1 LEU 62 - HA ARG 66 far 0 55 0 - 5.5-9.7 QD1 LEU 62 - HA ARG 366 far 0 55 0 - 6.0-10.6 Violated in 0 structures by 0.00 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.50 A increased from 4.88 A): 2 out of 4 assignments used, quality = 0.78: QB ALA 116 + HG2 GLU 113 OK 61 93 68 97 3.5-6.0 3842/3.9=83, 1271/4.9=39, 3839/1.8=32, 8208/8211=31...(7) QB ALA 116 + HG2 GLU 413 OK 43 93 50 92 1.3-9.1 3839/1.8=61, 4.6/3840=34, 8208/8211=26, 8301/2276=13...(10) QG2 THR 56 - HG2 GLU 113 far 0 78 0 - 9.1-16.4 HG3 GLN 91 - HG2 GLU 413 far 0 87 0 - 9.8-18.1 Violated in 1 structures by 0.00 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.36: QB ALA 116 + HG3 GLU 413 OK 36 100 43 84 1.5-8.7 1294/1291=57, 1621=24, 3838/1.8=21, 3842/491=13...(9) QB ALA 116 - HG3 GLU 113 poor 19 100 23 84 2.6-6.7 1623/3.9=63, 3838/1.8=30, 1663/4.9=26, 1285/7.7=13 Violated in 14 structures by 2.45 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 2 out of 4 assignments used, quality = 0.61: QB ALA 115 + HG2 GLU 413 OK 43 99 48 91 2.3-10.7 1683/3.0=36, 1270/5.1=29, ~1283=25, 1678/8211=21...(14) HG LEU 62 + HG2 GLU 413 OK 32 99 35 93 3.5-7.7 2.1/3832=48, 2.1/3833=41, ~3835=37, ~3834=32...(9) HG LEU 62 - HG2 GLU 113 poor 20 99 20 - 3.6-10.2 QB ALA 115 - HG2 GLU 113 far 0 99 0 - 5.5-8.0 Violated in 12 structures by 0.83 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 117 + HG2 GLU 113 poor 16 71 23 - 1.9-8.4 QB ALA 117 + HG2 GLU 413 far 9 71 13 - 3.5-10.8 QB ALA 63 + HG2 GLU 113 far 0 100 0 - 5.7-12.8 QB ALA 63 + HG2 GLU 413 far 0 100 0 - 5.9-10.0 HB2 LEU 96 + HG2 GLU 413 far 0 100 0 - 8.1-18.9 QG ARG 108 + HG2 GLU 413 far 0 85 0 - 9.1-17.7 QG ARG 108 + HG2 GLU 113 far 0 85 0 - 9.3-16.0 Violated in 12 structures by 0.81 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.85 A increased from 3.42 A): 1 out of 10 assignments used, quality = 0.83: QB ALA 116 + HA GLU 113 OK 83 93 90 99 1.8-4.3 1623=86, 1294/575=34, 2.9/3824=34, 1271/2.9=24...(15) QB ALA 116 - HA GLU 413 far 12 93 13 - 1.7-6.8 HG3 GLN 91 - HA ARG 366 far 0 44 0 - 4.4-11.8 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 6.0-10.8 HB2 LEU 73 - HA ARG 366 far 0 57 0 - 6.2-10.2 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 6.5-13.1 QG2 THR 56 - HA GLU 413 far 0 78 0 - 8.5-12.5 QB ALA 116 - HA ARG 366 far 0 49 0 - 9.7-14.8 Violated in 3 structures by 0.03 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 0 out of 8 assignments used, quality = 0.00: QG2 VAL 88 + HA ARG 366 far 8 53 15 - 1.3-7.5 QG2 VAL 88 + HA ARG 66 far 3 53 5 - 3.2-6.5 QG1 VAL 119 + HA GLU 413 far 0 63 0 - 4.2-11.2 QG2 VAL 88 + HA GLU 113 far 0 97 0 - 4.6-8.8 QG2 VAL 88 + HA GLU 413 far 0 97 0 - 5.2-8.7 QG1 VAL 119 + HA GLU 113 far 0 63 0 - 5.5-7.9 Violated in 13 structures by 0.42 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 0 out of 26 assignments used, quality = 0.00: QG1 VAL 88 - HA ARG 366 poor 19 58 33 - 1.8-7.3 QD1 LEU 93 - HA GLU 113 poor 10 63 38 42 1.5-8.8 3279/5.3=21, 3299/6.9=7, 3796/4.9=6, 3880/5.5=6...(7) QD1 LEU 93 - HA GLU 413 lone 4 63 38 17 1.6-8.5 3299/567=7, 3299/6.9=5, 3743/5.3=2, 6.8/107=2 QG1 VAL 88 - HA ARG 66 far 1 58 3 - 4.2-6.5 QD2 LEU 86 - HA ARG 366 far 0 46 0 - 4.3-9.8 QG1 VAL 88 - HA GLU 413 far 0 100 0 - 4.3-9.0 QD2 LEU 118 - HA GLU 413 far 0 99 0 - 4.4-11.3 QG1 VAL 88 - HA GLU 113 far 0 100 0 - 4.7-8.2 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 5.4-10.3 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 5.6-8.6 QD1 LEU 118 - HA GLU 413 far 0 71 0 - 5.8-13.1 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 5.8-8.0 HB3 LEU 96 - HA GLU 413 far 0 95 0 - 7.2-16.6 QD1 ILE 100 - HA GLU 413 far 0 65 0 - 8.1-14.0 HB3 LEU 96 - HA GLU 113 far 0 95 0 - 8.4-13.5 QD2 LEU 86 - HA GLU 113 far 0 89 0 - 8.5-14.4 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 8.5-13.8 QD1 ILE 100 - HA GLU 113 far 0 65 0 - 8.6-11.9 QG1 VAL 77 - HA ARG 66 far 0 57 0 - 8.9-13.1 QG2 VAL 77 - HA ARG 366 far 0 40 0 - 9.0-13.4 QD1 LEU 93 - HA ARG 366 far 0 29 0 - 9.1-14.0 QG2 ILE 100 - HA GLU 413 far 0 99 0 - 9.4-16.1 QG1 VAL 77 - HA ARG 366 far 0 57 0 - 9.5-12.6 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 9 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG2 GLU 113 - HG3 GLU 413 far 2 98 3 - 2.1-7.2 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 3.3-9.6 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 3.5-11.0 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 4.0-10.4 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 4.7-12.5 QB GLU 90 - HG3 GLU 413 far 0 100 0 - 8.0-14.1 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 8.3-19.5 QB GLU 90 - HG3 GLU 113 far 0 100 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 5 assignments used, quality = 0.99: HG3 GLU 113 + HG2 GLU 113 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 GLU 113 - HG2 GLU 413 far 2 99 3 - 2.1-7.2 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 3.7-17.8 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 6.9-21.4 HG3 GLU 85 - HG2 GLU 413 far 0 63 0 - 8.8-16.2 Violated in 0 structures by 0.00 A. Peak 3848 from c13no.peaks (2.47, 1.92, 29.02 ppm; 3.20 A): 1 out of 20 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.2-3.0 3.0=100 HG2 GLU 113 - HB3 GLU 413 far 5 98 5 - 1.7-6.9 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 3.7-10.5 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 3.8-8.9 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 3.8-10.9 QG GLN 82 - HB3 GLU 381 far 0 22 0 - 4.0-17.1 QG GLN 82 - HB3 GLU 81 far 0 22 0 - 4.6-6.7 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 4.7-9.5 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 5.0-11.7 HG3 GLN 71 - HB2 ARG 374 far 0 46 0 - 5.3-16.3 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 5.7-19.3 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 6.4-15.3 QG GLN 82 - HB2 ARG 374 far 0 38 0 - 8.0-17.2 QB GLU 90 - HB3 GLU 81 far 0 47 0 - 8.4-15.3 QB GLU 90 - HB3 GLU 413 far 0 100 0 - 8.9-15.4 QG GLN 82 - HB3 GLU 113 far 0 60 0 - 8.9-18.8 HG3 GLN 71 - HB3 GLU 381 far 0 27 0 - 9.0-22.2 QB GLU 90 - HB3 GLU 381 far 0 47 0 - 9.1-16.1 HG3 GLN 64 - HB3 GLU 381 far 0 45 0 - 9.3-22.9 HG2 GLU 113 - HB3 GLU 381 far 0 44 0 - 9.7-17.7 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 20 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.2-3.0 2.9=100 HG3 GLU 113 - HB3 GLU 413 far 5 99 5 - 2.1-6.9 HB2 MET 83 - HB2 ARG 74 far 2 69 3 - 1.9-10.4 HB2 MET 83 - HB3 GLU 381 far 1 43 3 - 2.5-14.8 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 4.1-7.7 HB2 MET 83 - HB2 ARG 374 far 0 69 0 - 5.5-13.5 HG3 GLU 85 - HB3 GLU 381 far 0 23 0 - 5.5-16.4 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 5.8-17.3 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 6.3-18.3 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 6.5-9.2 HG3 GLU 81 - HB2 ARG 74 far 0 69 0 - 7.2-16.7 HG3 GLU 67 - HB3 GLU 381 far 0 30 0 - 8.0-20.0 HG3 GLU 85 - HB3 GLU 413 far 0 63 0 - 8.1-18.6 HG3 GLU 85 - HB2 ARG 74 far 0 40 0 - 8.4-15.5 HG3 GLU 81 - HB3 GLU 113 far 0 97 0 - 8.7-20.7 HG3 GLU 81 - HB2 ARG 374 far 0 69 0 - 8.7-18.1 HG3 GLU 113 - HB3 GLU 381 far 0 45 0 - 9.0-16.5 HG3 GLU 81 - HB3 GLU 381 far 0 43 0 - 9.3-16.7 HG3 GLU 67 - HB2 ARG 74 far 0 50 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 3.18 A increased from 2.99 A): 1 out of 15 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 113 - HG3 GLU 413 far 5 100 5 - 2.1-6.9 HB3 PRO 112 - HG3 GLU 113 far 5 97 5 - 2.9-7.9 HB3 PRO 112 - HG3 GLU 413 far 2 97 3 - 2.3-9.4 HB2 LEU 93 - HG3 GLU 113 far 0 97 0 - 4.4-12.5 HG LEU 118 - HG3 GLU 413 far 0 92 0 - 4.6-13.8 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 5.1-11.5 HB2 LEU 93 - HG3 GLU 413 far 0 97 0 - 5.9-12.0 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 6.3-18.3 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 6.5-12.5 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 6.9-11.6 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 7.7-15.6 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 8.3-14.4 HB3 GLU 81 - HG3 GLU 413 far 0 83 0 - 9.0-16.5 HB3 GLU 125 - HG3 GLU 113 far 0 90 0 - 9.8-23.1 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 8 assignments used, quality = 0.98: HB2 GLU 113 + HG3 GLU 113 OK 98 99 100 99 2.2-3.0 3.0=98, 3.0/1431=27, ~492=17, ~1429=17 HB2 GLU 113 - HG3 GLU 413 far 5 99 5 - 1.8-6.9 HG LEU 93 - HG3 GLU 413 far 0 65 0 - 4.7-12.2 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 4.9-13.8 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 7.3-19.3 HG3 GLN 101 - HG3 GLU 413 far 0 60 0 - 9.3-19.3 QB GLN 82 - HG3 GLU 113 far 0 71 0 - 9.5-19.8 HB3 GLU 60 - HG3 GLU 413 far 0 85 0 - 9.7-16.0 Violated in 4 structures by 0.00 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 16 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 113 - HG2 GLU 413 far 5 100 5 - 1.7-6.9 HB3 PRO 112 - HG2 GLU 413 far 2 97 3 - 2.0-10.5 HB3 PRO 112 - HG2 GLU 113 far 2 97 3 - 2.8-7.9 HB2 LEU 93 - HG2 GLU 113 far 0 97 0 - 4.4-12.7 HG LEU 118 - HG2 GLU 413 far 0 92 0 - 5.0-14.3 HB2 LEU 93 - HG2 GLU 413 far 0 97 0 - 5.3-12.3 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 5.6-12.3 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 5.7-19.3 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 5.9-12.2 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 6.5-11.1 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 6.8-13.1 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 7.6-15.3 HB3 GLU 125 - HG2 GLU 113 far 0 90 0 - 8.7-23.6 HB3 GLU 125 - HG2 GLU 413 far 0 90 0 - 9.5-27.5 HB3 GLU 81 - HG2 GLU 413 far 0 83 0 - 9.7-17.7 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 8 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 GLU 113 - HG2 GLU 413 far 5 99 5 - 1.7-6.6 HG LEU 93 - HG2 GLU 413 far 0 65 0 - 5.9-12.8 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 6.2-14.1 HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 6.5-20.6 QB GLN 82 - HG2 GLU 113 far 0 71 0 - 8.7-20.0 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 9.7-15.6 HB3 GLU 60 - HG2 GLU 113 far 0 85 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 3854 from c13no.peaks (1.92, 3.80, 61.11 ppm; 3.04 A): 1 out of 26 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 GLU 113 - HA GLU 413 far 5 100 5 - 2.8-8.2 HB2 LEU 93 - HA GLU 113 far 2 97 3 - 2.5-10.4 HB3 PRO 112 - HA GLU 413 far 0 97 0 - 3.3-8.9 HB2 LEU 93 - HA GLU 413 far 0 97 0 - 3.7-11.4 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 3.8-5.6 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 3.8-5.8 HB2 LEU 65 - HA ARG 366 far 0 31 0 - 4.0-9.6 HB3 GLU 81 - HA ARG 366 far 0 41 0 - 5.2-15.2 HG LEU 118 - HA GLU 413 far 0 92 0 - 5.6-14.5 HG LEU 118 - HA GLU 113 far 0 92 0 - 6.1-9.7 QB ALA 61 - HA GLU 113 far 0 68 0 - 6.5-10.3 QB ALA 61 - HA GLU 413 far 0 68 0 - 6.5-9.3 HB2 ARG 74 - HA ARG 66 far 0 58 0 - 6.7-14.1 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 7.0-15.5 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 7.2-12.7 QB ALA 61 - HA ARG 366 far 0 32 0 - 7.2-10.6 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 7.3-12.0 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 7.5-12.8 QB ALA 61 - HA ARG 66 far 0 32 0 - 7.6-9.4 QB ARG 46 - HA ARG 366 far 0 57 0 - 8.4-14.9 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 8.4-19.6 HB2 ARG 74 - HA ARG 366 far 0 58 0 - 8.7-14.4 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 9.0-13.7 QB ARG 46 - HA ARG 66 far 0 57 0 - 9.0-12.7 HB3 GLU 125 - HA GLU 413 far 0 90 0 - 9.5-25.9 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 28 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 113 - HB2 GLU 413 far 2 100 3 - 2.5-7.0 HB3 GLU 125 - QB GLU 99 far 1 48 3 - 2.3-14.6 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 2.9-13.8 HG LEU 122 - QB GLU 99 far 0 49 0 - 3.7-10.0 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 3.8-7.0 HB3 PRO 112 - HB2 GLU 413 far 0 97 0 - 4.0-10.3 HG LEU 118 - HB2 GLU 413 far 0 92 0 - 4.5-15.8 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 4.9-8.0 HB2 LEU 93 - HB2 GLU 113 far 0 97 0 - 5.0-12.9 HB2 ARG 74 - HB2 GLU 81 far 0 67 0 - 5.5-16.0 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 6.4-17.0 HB2 LEU 93 - HB2 GLU 413 far 0 97 0 - 6.4-13.2 HB2 ARG 74 - HB2 GLU 381 far 0 67 0 - 6.7-17.7 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 7.0-10.7 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 7.5-12.8 HB2 LEU 65 - HB2 GLU 381 far 0 37 0 - 8.0-19.4 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 8.0-10.8 HB3 GLU 125 - QB GLU 399 far 0 48 0 - 8.2-26.8 HB3 GLU 81 - HB2 GLU 113 far 0 83 0 - 8.3-17.8 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 8.4-15.5 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 8.4-21.1 HB2 ARG 124 - QB GLU 399 far 0 39 0 - 8.6-26.8 HB3 GLU 81 - HB2 GLU 413 far 0 83 0 - 8.8-17.6 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 8.9-14.3 HB3 GLU 81 - HB2 GLU 381 far 0 49 0 - 9.7-16.0 HB3 PRO 112 - HB2 GLU 381 far 0 61 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.51 A increased from 4.25 A): 1 out of 2 assignments used, quality = 0.90: HA PRO 109 + QB GLU 114 OK 90 100 93 98 1.5-4.7 3867/2.5=55, 3862/2.5=50, 473=43, 2.3/477=37...(11) HA PRO 109 - QB GLU 414 far 15 100 15 - 3.5-7.9 Violated in 3 structures by 0.03 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 4.00 A increased from 3.56 A): 2 out of 4 assignments used, quality = 0.93: H SER 111 + QB GLU 114 OK 89 100 90 99 1.8-4.3 566/1282=54, 1260=51, 1259/2.5=51, 3863/2.5=37...(16) H SER 111 + QB GLU 414 OK 37 100 43 88 1.1-6.8 555/2.5=63, 1260=22, 563/3.1=17, 3863/2.5=13...(12) H GLN 107 - QB GLU 414 far 0 98 0 - 5.4-12.4 H GLN 107 - QB GLU 114 far 0 98 0 - 6.0-9.1 Violated in 2 structures by 0.05 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-3.1 3.4=100 H GLU 114 + QB GLU 414 OK 21 100 30 72 1.1-6.0 3.0/509=12, 1277=11, 3869/2.5=10, 3864/2.5=10...(22) H LEU 118 - QB GLU 414 far 3 100 3 - 3.3-9.2 H LEU 118 - QB GLU 114 far 0 100 0 - 4.4-6.3 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 10 assignments used, quality = 0.92: H ALA 115 + QB GLU 114 OK 92 100 93 100 1.4-3.9 1282=98, 2.9/1685=58, 3865/2.5=48, 1281/2.5=47...(20) H ALA 115 - QB GLU 414 far 12 100 13 - 2.9-6.1 H GLY 128 - QB GLU 114 far 0 99 0 - 6.2-23.1 H GLY 121 - QB GLU 414 far 0 83 0 - 7.3-13.1 H VAL 104 - QB GLU 414 far 0 83 0 - 7.8-12.9 H GLY 121 - QB GLU 114 far 0 83 0 - 8.1-10.6 H GLY 128 - QB GLU 414 far 0 99 0 - 8.2-25.0 H VAL 104 - QB GLU 114 far 0 83 0 - 8.3-11.1 H GLN 91 - QB GLU 114 far 0 63 0 - 9.2-14.0 H GLN 91 - QB GLU 414 far 0 63 0 - 9.7-14.2 Violated in 3 structures by 0.03 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.42 A increased from 5.10 A): 1 out of 7 assignments used, quality = 0.90: H ALA 116 + QB GLU 114 OK 90 100 90 100 3.9-5.9 630/1282=92, 3.6/1685=90, 6.7=53, 1662/6.6=41...(11) H ALA 116 - QB GLU 414 poor 15 100 28 54 3.4-8.5 1691/1685=18, 975/4.8=15, 634/6.3=12, 6.9/509=9...(8) H LEU 89 - QB GLU 114 far 0 100 0 - 6.8-11.1 H LEU 89 - QB GLU 414 far 0 100 0 - 6.9-13.3 H GLN 59 - QB GLU 114 far 0 92 0 - 7.6-13.1 H GLN 59 - QB GLU 414 far 0 92 0 - 8.9-10.9 H GLY 127 - QB GLU 114 far 0 92 0 - 9.9-22.4 Violated in 3 structures by 0.06 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.09 A): 3 out of 6 assignments used, quality = 0.93: H GLY 110 + QB GLU 114 OK 84 95 90 99 1.4-4.3 1253/2.5=53, 3693/3856=48, 1254=44, 537/3857=40...(16) H GLU 113 + QB GLU 114 OK 42 100 43 98 3.5-5.0 535/3.4=66, 564/1282=35, 1268/6.1=28, 6.3=27...(17) H GLY 110 + QB GLU 414 OK 25 95 45 59 1.3-7.1 537/3857=17, 539/3.1=11, 1254=9, 1252/2.5=9...(13) H GLU 113 - QB GLU 414 poor 17 100 25 67 1.8-7.4 564/1282=19, 1270/5.1=19, 535/3858=12, 3820/6.3=7...(13) H VAL 88 - QB GLU 114 far 0 63 0 - 8.9-13.1 H VAL 88 - QB GLU 414 far 0 63 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 5.50 A increased from 4.82 A): 1 out of 3 assignments used, quality = 0.60: HA PRO 109 + HG3 GLU 114 OK 60 100 60 100 3.5-6.4 3856/2.5=91, 3867/1.8=87, 3.6/1253=47, ~477=31 HA PRO 109 - HG3 GLU 414 far 15 100 15 - 3.2-8.8 HA PRO 126 - QG GLU 354 far 2 64 3 - 5.4-19.4 Violated in 11 structures by 0.34 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.77 A increased from 4.49 A): 2 out of 4 assignments used, quality = 0.87: H SER 111 + HG3 GLU 114 OK 82 100 83 100 1.4-5.8 1259/1.8=75, 566/3865=60, 3857/2.5=60, 1265/3876=58...(10) H SER 111 + HG3 GLU 414 OK 29 100 35 84 2.1-8.7 555/4.0=63, 3857/2.5=25, 3868/1.8=18, 563/5.0=16...(7) H GLN 107 - HG3 GLU 114 far 0 98 0 - 5.6-10.8 H GLN 107 - HG3 GLU 414 far 0 98 0 - 5.7-14.2 Violated in 1 structures by 0.04 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 4.29 A increased from 3.81 A): 2 out of 5 assignments used, quality = 0.94: H GLU 114 + HG3 GLU 114 OK 92 99 93 100 1.5-4.5 1276/1.8=94, 1277/2.5=78, 4.9=66, 3.0/502=59...(11) H GLU 114 + HG3 GLU 414 OK 28 99 38 76 2.2-7.8 3869/1.8=19, 3858/2.5=15, ~1444=12, 3.0/502=11...(17) H LEU 118 - HG3 GLU 114 far 7 99 8 - 3.4-7.1 H LEU 118 - HG3 GLU 414 far 2 99 3 - 2.8-11.0 H ARG 123 - QG GLU 354 far 0 60 0 - 8.1-12.2 Violated in 2 structures by 0.02 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 11 assignments used, quality = 0.89: H ALA 115 + HG3 GLU 114 OK 89 99 90 100 1.4-5.0 1282/2.5=86, 1281/1.8=76, 4.9=66, 3.6/502=52...(19) H ALA 115 - HG3 GLU 414 poor 20 99 20 - 1.8-6.5 H GLY 128 - QG GLU 354 far 0 99 0 - 6.5-22.3 H GLY 121 - HG3 GLU 414 far 0 81 0 - 7.2-15.4 H GLY 121 - HG3 GLU 114 far 0 81 0 - 7.8-12.0 H GLY 128 - HG3 GLU 414 far 0 98 0 - 7.9-30.3 H VAL 104 - HG3 GLU 114 far 0 81 0 - 8.2-12.9 H GLN 91 - HG3 GLU 414 far 0 61 0 - 8.5-15.2 H GLN 91 - HG3 GLU 114 far 0 61 0 - 8.5-15.1 H VAL 104 - HG3 GLU 414 far 0 81 0 - 8.6-14.7 H GLY 128 - HG3 GLU 114 far 0 98 0 - 8.7-27.6 Violated in 1 structures by 0.04 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 3 out of 5 assignments used, quality = 0.93: H GLY 110 + HG3 GLU 114 OK 81 93 88 99 2.5-5.8 1253=72, 1252/1.8=54, 3693/3862=47, 537/3863=43...(11) H GLU 113 + HG3 GLU 114 OK 56 99 58 98 2.2-6.5 535/4.9=56, 564/3865=37, 6.3/502=30, 3.5/3741=24...(15) H GLU 113 + HG3 GLU 414 OK 21 99 35 61 2.5-8.4 1270/6.6=17, 564/5.4=16, 535/3864=16, 3861/2.5=8...(10) H GLY 110 - HG3 GLU 414 poor 17 93 33 57 2.4-9.2 537/3863=15, 1252/1.8=13, 3861/2.5=12, 539/5.0=11...(9) H VAL 88 - HG3 GLU 114 far 0 61 0 - 9.2-15.7 Violated in 0 structures by 0.00 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 5.25 A increased from 4.66 A): 1 out of 2 assignments used, quality = 0.87: HA PRO 109 + HG2 GLU 114 OK 87 100 88 99 1.9-5.7 3856/2.5=86, 3862/1.8=76, 3.6/1252=50, 7.0/1259=30 HA PRO 109 - HG2 GLU 414 far 15 100 15 - 2.9-9.2 Violated in 5 structures by 0.10 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 2 out of 4 assignments used, quality = 0.94: H SER 111 + HG2 GLU 114 OK 92 100 93 100 1.4-4.9 1259=83, 3857/2.5=57, 3863/1.8=55, 566/3870=55...(11) H SER 111 + HG2 GLU 414 OK 26 100 30 86 1.5-7.7 555/4.0=59, 3857/2.5=24, 3863/1.8=20, 1259=17...(8) H GLN 107 - HG2 GLU 114 far 0 98 0 - 6.2-11.1 H GLN 107 - HG2 GLU 414 far 0 98 0 - 7.2-14.1 Violated in 2 structures by 0.01 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 4.39 A increased from 3.51 A): 2 out of 4 assignments used, quality = 0.88: H GLU 114 + HG2 GLU 114 OK 82 95 88 100 1.9-4.6 1277/2.5=76, 1276=74, 3864/1.8=58, 534/3870=44...(10) H GLU 114 + HG2 GLU 414 OK 30 95 40 79 2.2-8.9 3.0/1444=18, 3864/1.8=18, 3858/2.5=15, 563/1259=13...(18) H LEU 118 - HG2 GLU 414 far 2 98 3 - 4.4-11.6 H LEU 118 - HG2 GLU 114 far 2 98 3 - 4.5-7.9 Violated in 2 structures by 0.02 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.50 A increased from 4.23 A): 1 out of 10 assignments used, quality = 0.92: H ALA 115 + HG2 GLU 114 OK 92 100 93 100 1.3-5.5 1281=92, 1282/2.5=90, 3865/1.8=83, 534/1276=47...(20) H ALA 115 - HG2 GLU 414 far 10 100 10 - 1.8-7.3 H VAL 104 - HG2 GLU 114 far 0 83 0 - 7.2-13.0 H VAL 104 - HG2 GLU 414 far 0 83 0 - 8.2-15.1 H GLY 128 - HG2 GLU 114 far 0 99 0 - 8.4-27.7 H GLY 121 - HG2 GLU 114 far 0 83 0 - 8.6-12.4 H GLY 121 - HG2 GLU 414 far 0 83 0 - 8.8-16.1 H GLY 128 - HG2 GLU 414 far 0 99 0 - 9.0-29.3 H GLN 91 - HG2 GLU 114 far 0 63 0 - 9.9-14.5 H GLN 91 - HG2 GLU 414 far 0 63 0 - 10.0-15.6 Violated in 2 structures by 0.06 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 2 out of 6 assignments used, quality = 0.83: H GLY 110 + HG2 GLU 114 OK 73 76 98 99 1.2-4.4 1253/1.8=61, 3.6/3867=49, 537/1259=47, 1252=45...(13) H GLU 113 + HG2 GLU 114 OK 37 95 40 97 2.9-6.8 536/1276=57, 564/3870=33, 3875/4.0=24, 3866/1.8=23...(14) H GLU 113 - HG2 GLU 414 poor 19 95 20 - 3.0-9.7 H GLY 110 - HG2 GLU 414 poor 14 76 33 57 2.6-8.6 3861/2.5=11, 537/3868=11, 1252=11, 3875/4.0=9...(11) H VAL 88 - HG2 GLU 114 far 0 87 0 - 9.7-15.2 H VAL 88 - HG2 GLU 414 far 0 87 0 - 10.0-16.8 Violated in 0 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.5-2.9 3.0=100 H GLU 114 - HA GLU 414 far 7 100 8 - 1.7-7.2 H LEU 118 - HA GLU 414 far 3 100 3 - 1.7-10.0 H LEU 118 - HA GLU 114 far 3 100 3 - 3.6-5.6 H ARG 123 - HA GLU 414 far 0 60 0 - 9.5-18.0 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 2 out of 9 assignments used, quality = 0.98: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.1-3.6 3.6=100 H ALA 115 + HA GLU 414 OK 25 97 38 68 1.0-7.6 568=15, 567/5.4=15, 1282/509=13, 1283/6.1=13...(12) H GLY 128 - HA GLU 114 far 0 100 0 - 5.0-25.2 H GLY 121 - HA GLU 414 far 0 60 0 - 6.1-14.2 H GLY 121 - HA GLU 114 far 0 60 0 - 7.4-11.0 H VAL 104 - HA GLU 414 far 0 60 0 - 7.7-15.6 H GLY 128 - HA GLU 414 far 0 100 0 - 8.3-29.0 H VAL 104 - HA GLU 114 far 0 60 0 - 9.4-11.7 H GLN 91 - HA TYR 52 far 0 52 0 - 9.6-17.8 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 3.61 A): 0 out of 10 assignments used, quality = 0.00: H ALA 116 + HA GLU 414 far 0 100 0 - 3.9-8.2 H ALA 116 + HA GLU 114 far 0 100 0 - 3.9-5.5 H GLN 59 + HA TYR 52 far 0 58 0 - 6.1-8.5 H GLN 59 + HA TYR 352 far 0 58 0 - 8.2-13.3 H GLY 127 + HA GLU 114 far 0 92 0 - 8.6-23.5 H GLN 59 + HA GLU 114 far 0 92 0 - 8.8-12.9 H GLN 101 + HA TYR 352 far 0 65 0 - 8.9-11.6 H GLN 59 + HA GLU 414 far 0 92 0 - 8.9-10.4 H LEU 89 + HA GLU 414 far 0 100 0 - 8.9-14.8 H LEU 89 + HA GLU 114 far 0 100 0 - 9.0-13.4 Violated in 20 structures by 0.90 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 5.21 A increased from 4.39 A): 3 out of 4 assignments used, quality = 0.94: H GLU 113 + HA GLU 114 OK 83 95 88 100 4.2-5.6 536/3.0=89, 6.3=56, 1268/6.0=49, 564/3.6=48...(18) H GLY 110 + HA GLU 114 OK 45 76 63 96 2.6-7.0 1253/4.0=50, 3861/2.5=43, 3871/4.0=39, 540/3.6=37...(10) H GLY 110 + HA GLU 414 OK 32 76 48 88 1.7-10.3 537/555=68, 539/3.0=15, 3861/2.5=13, 3871/1444=10...(13) H GLU 113 - HA GLU 414 far 9 95 10 - 2.9-8.1 Violated in 0 structures by 0.00 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 0 out of 20 assignments used, quality = 0.00: QD2 LEU 118 - HG3 GLU 114 poor 20 98 20 - 1.6-6.0 QD1 LEU 93 - HG3 GLU 114 poor 13 60 40 55 1.6-8.8 3273/1.8=20, 1265/3863=19, ~3269=12, 3880/2.5=10...(7) QD1 LEU 118 - HG3 GLU 114 far 9 68 13 - 2.1-6.1 QD1 LEU 93 - HG3 GLU 414 far 5 60 8 - 2.4-6.4 QD2 LEU 118 - HG3 GLU 414 far 2 98 3 - 3.1-8.5 QD1 LEU 118 - HG3 GLU 414 far 2 68 3 - 3.2-8.9 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 4.3-7.8 QD1 ILE 100 - QG GLU 354 far 0 66 0 - 4.4-6.8 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 6.2-12.0 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 6.5-12.3 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 6.7-11.9 HB3 LEU 96 - HG3 GLU 114 far 0 93 0 - 8.1-14.8 QD1 ILE 100 - HG3 GLU 414 far 0 68 0 - 8.6-14.3 QG2 ILE 100 - HG3 GLU 414 far 0 99 0 - 8.6-15.4 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 8.9-13.0 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 9.3-17.3 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 9.4-16.5 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 9.6-13.9 QD1 ILE 100 - QG GLU 54 far 0 66 0 - 9.7-14.7 QD2 LEU 86 - HG3 GLU 414 far 0 90 0 - 9.8-16.2 Violated in 2 structures by 0.02 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 114 - HG3 GLU 414 far 7 100 8 - 1.8-6.9 QG GLN 105 - HG3 GLU 414 far 0 99 0 - 3.7-12.9 QG GLN 105 - HG3 GLU 114 far 0 99 0 - 4.5-12.2 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 5.6-25.6 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 6.0-14.5 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 6.4-21.5 HG2 GLU 60 - QG GLU 354 far 0 94 0 - 7.9-20.5 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 7.9-13.1 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 8.0-12.1 HB2 PRO 58 - HG3 GLU 414 far 0 100 0 - 8.1-13.8 HG2 GLN 101 - HG3 GLU 114 far 0 83 0 - 8.6-15.9 QG GLN 105 - QG GLU 54 far 0 98 0 - 8.8-21.8 HB2 PRO 98 - QG GLU 354 far 0 99 0 - 8.9-12.0 HG2 GLN 101 - QG GLU 354 far 0 81 0 - 9.5-12.9 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 9.6-19.1 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 12 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 114 - HG2 GLU 414 far 7 100 8 - 1.8-6.9 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 4.7-8.6 QB GLN 107 - HG2 GLU 414 far 0 63 0 - 4.9-11.7 HB2 LEU 89 - HG2 GLU 414 far 0 100 0 - 6.0-12.7 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 7.1-11.9 HG2 PRO 58 - HG2 GLU 114 far 0 97 0 - 7.8-15.6 HB VAL 119 - HG2 GLU 414 far 0 100 0 - 8.0-15.3 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 8.1-12.9 HG2 PRO 58 - HG2 GLU 414 far 0 97 0 - 9.1-13.4 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 9.5-17.5 HG3 GLU 85 - HG2 GLU 414 far 0 96 0 - 10.0-17.2 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 1 out of 14 assignments used, quality = 0.23: QD2 LEU 118 + HG2 GLU 114 OK 23 98 28 86 1.6-6.0 3876/1.8=47, 3880/2.5=27, 3882/4.0=21, 3917/3870=20...(9) QD1 LEU 118 - HG2 GLU 114 poor 19 68 28 - 2.7-6.0 QD1 LEU 93 - HG2 GLU 114 poor 15 60 25 - 2.0-7.8 QD1 LEU 118 - HG2 GLU 414 far 3 68 5 - 2.6-8.9 QD1 LEU 93 - HG2 GLU 414 far 3 60 5 - 3.2-6.4 QD2 LEU 118 - HG2 GLU 414 far 2 98 3 - 3.8-7.6 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 6.7-11.9 QG1 VAL 88 - HG2 GLU 414 far 0 100 0 - 7.0-12.1 HB3 LEU 96 - HG2 GLU 114 far 0 93 0 - 8.9-15.7 QD1 ILE 100 - HG2 GLU 414 far 0 68 0 - 9.2-15.1 QG2 ILE 100 - HG2 GLU 414 far 0 99 0 - 9.3-16.3 QD2 LEU 86 - HG2 GLU 414 far 0 90 0 - 9.3-16.5 QD1 ILE 100 - HG2 GLU 114 far 0 68 0 - 9.6-13.5 QG2 ILE 100 - HG2 GLU 114 far 0 99 0 - 10.0-14.3 Violated in 15 structures by 0.90 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 3 out of 15 assignments used, quality = 0.96: QD2 LEU 118 + QB GLU 114 OK 85 98 88 99 2.0-4.6 3879/2.5=76, 3876/2.5=48, 1681/1685=39, 3882/2.5=35...(13) QD1 LEU 118 + QB GLU 114 OK 57 68 88 96 2.6-4.5 ~3879=47, ~3882=34, ~3876=30, 3924/3856=29...(14) QD1 LEU 93 + QB GLU 114 OK 36 60 63 95 2.8-7.5 3876/2.5=80, 1265/3857=31, 3845/5.5=25, 3273/2.5=22...(11) QD2 LEU 118 - QB GLU 414 far 12 98 13 - 1.8-6.1 QD1 LEU 93 - QB GLU 414 far 9 60 15 - 3.2-6.6 QD1 LEU 118 - QB GLU 414 far 5 68 8 - 2.0-8.1 QG1 VAL 88 - QB GLU 414 far 0 100 0 - 6.2-11.4 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 6.6-10.6 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 8.9-11.2 QG2 ILE 100 - QB GLU 414 far 0 99 0 - 8.9-13.5 HB3 LEU 96 - QB GLU 114 far 0 93 0 - 8.9-13.1 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 9.1-12.0 QD2 LEU 86 - QB GLU 414 far 0 90 0 - 9.1-15.5 QD1 ILE 100 - QB GLU 414 far 0 68 0 - 9.2-13.1 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 5 assignments used, quality = 0.00: QG1 VAL 119 + HA GLU 414 far 2 98 3 - 3.8-10.6 QG1 VAL 119 + HA GLU 114 far 0 98 0 - 6.1-7.5 QG1 VAL 119 + HA TYR 352 far 0 65 0 - 7.6-9.6 QG2 VAL 88 + HA GLU 414 far 0 98 0 - 7.9-12.5 QG2 VAL 88 + HA GLU 114 far 0 98 0 - 8.4-11.6 Violated in 20 structures by 1.90 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.79 A increased from 4.03 A): 1 out of 20 assignments used, quality = 0.57: QD2 LEU 118 + HA GLU 114 OK 57 63 95 95 3.1-5.1 3879/4.0=47, 1681/4.9=36, 3876/4.0=36, 3880/2.5=27...(11) QQG VAL 104 - HA GLU 414 far 16 92 18 - 3.2-9.6 QD2 LEU 118 - HA GLU 414 poor 7 63 50 23 2.1-8.5 3879/1444=13, 3880/509=5, 3917/568=4, 3917/3.6=2 QQG VAL 104 - HA GLU 114 far 0 92 0 - 5.0-6.4 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 5.8-7.2 QD1 LEU 122 - HA GLU 414 far 0 87 0 - 6.6-15.7 QG1 VAL 88 - HA GLU 414 far 0 83 0 - 7.4-12.2 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 7.9-12.0 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 8.0-9.7 QG2 ILE 100 - HA GLU 414 far 0 95 0 - 8.2-15.8 QD1 ILE 100 - HA GLU 414 far 0 99 0 - 8.4-13.9 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 8.5-14.5 QQG VAL 104 - HA TYR 352 far 0 58 0 - 8.6-10.0 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 8.6-13.0 QD2 LEU 122 - HA GLU 414 far 0 85 0 - 9.1-17.5 QD1 ILE 100 - HA GLU 114 far 0 99 0 - 9.4-11.4 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 9.6-12.5 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.6-12.7 QQG VAL 104 - HA TYR 52 far 0 58 0 - 9.6-14.2 QG1 VAL 88 - HA TYR 352 far 0 50 0 - 9.8-13.3 Violated in 1 structures by 0.02 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 8 assignments used, quality = 0.97: QG1 VAL 119 + HA ALA 116 OK 95 98 98 99 1.6-3.8 3959=76, 2.1/1759=53, 2139/8252=38, 1298/3.6=33...(11) QG1 VAL 119 + HA ALA 115 OK 42 92 55 84 2.9-4.5 8239/586=36, 3959/5.4=22, 3959=21, 3969/584=18...(9) QG1 VAL 119 - HA ALA 416 far 0 98 0 - 3.9-8.8 QG1 VAL 119 - HA ALA 415 far 0 92 0 - 5.0-9.7 QG2 VAL 88 - HA ALA 116 far 0 98 0 - 8.4-13.0 QG2 VAL 88 - HA ALA 115 far 0 92 0 - 9.0-12.9 QG2 VAL 88 - HA ALA 416 far 0 98 0 - 9.0-12.1 QG2 VAL 88 - HA ALA 415 far 0 92 0 - 9.0-13.3 Violated in 1 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.78 A increased from 3.36 A): 3 out of 28 assignments used, quality = 0.91: QD2 LEU 118 + HA ALA 115 OK 78 92 85 100 1.4-4.3 2.1/3942=58, 3937=53, 1681/2.1=45, 3916/586=43...(21) QD1 LEU 118 + HA ALA 115 OK 51 61 85 99 1.8-4.0 3942=56, 3.1/8118=41, 2.1/3937=38, 2.1/3888=37...(20) QD1 LEU 93 + HA ALA 115 OK 22 53 55 75 2.3-6.9 ~1684=22, 2.1/3278=18, ~3293=18, ~3253=13...(11) QD1 LEU 93 - HA ALA 415 poor 13 53 48 51 1.7-7.3 ~1684=15, ~1683=11, 3299/3.0=10, ~3293=9...(8) QD2 LEU 118 - HA ALA 416 far 5 98 5 - 3.8-10.6 QD1 LEU 93 - HA ALA 416 lone 3 60 50 9 2.5-9.0 3299/6.4=4, 3252/4.9=3, 3298/3.6=1 QD2 LEU 118 - HA ALA 415 far 2 92 3 - 2.9-6.9 QD1 LEU 93 - HA ALA 116 far 2 60 3 - 2.8-7.5 QD1 LEU 118 - HA ALA 415 far 0 61 0 - 4.2-8.8 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 4.4-6.9 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 4.5-6.4 HB3 LEU 96 - HA ALA 416 far 0 93 0 - 4.7-13.1 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 5.0-7.9 QD1 ILE 100 - HA ALA 416 far 0 68 0 - 5.3-11.1 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 5.4-7.5 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.6-8.4 QD1 LEU 118 - HA ALA 416 far 0 68 0 - 6.3-12.4 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 6.4-9.0 QG2 ILE 100 - HA ALA 416 far 0 99 0 - 6.7-13.5 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 6.9-10.9 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 6.9-9.7 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.1-11.5 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 7.7-11.4 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 7.9-12.3 QG1 VAL 88 - HA ALA 415 far 0 95 0 - 8.0-12.9 QD1 ILE 100 - HA ALA 415 far 0 61 0 - 8.8-12.7 HB3 LEU 96 - HA ALA 415 far 0 86 0 - 8.9-12.7 QG2 ILE 100 - HA ALA 415 far 0 94 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.21: QD1 LEU 62 + HA ALA 416 OK 21 92 23 100 3.6-8.6 1619/2.1=72, ~8208=66, ~1618=66, 2.1/3886=60...(13) QD1 LEU 62 - HA ALA 116 far 14 92 15 - 3.6-9.8 QD1 LEU 62 - HA ALA 115 far 0 84 0 - 5.4-10.9 QD1 LEU 62 - HA ALA 415 far 0 84 0 - 6.0-9.8 Violated in 16 structures by 1.29 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 1 out of 4 assignments used, quality = 0.29: QD2 LEU 62 + HA ALA 416 OK 29 97 30 100 3.6-8.0 8208/2.1=90, 2.1/3885=90, 977/3.0=70, ~1619=64...(10) QD2 LEU 62 - HA ALA 116 far 2 97 3 - 4.3-9.1 QD2 LEU 62 - HA ALA 415 far 2 89 3 - 5.0-9.1 QD2 LEU 62 - HA ALA 115 far 2 89 3 - 5.3-10.2 Violated in 13 structures by 1.03 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.77 A increased from 4.01 A): 1 out of 18 assignments used, quality = 0.88: HG3 PRO 109 + HA ALA 115 OK 88 98 90 100 1.9-4.9 1682/2.1=76, ~3686=59, ~3704=51, 3698/3.0=50...(17) HG3 PRO 109 - HA ALA 415 far 17 98 18 - 1.9-10.7 HB2 LEU 62 - HA ALA 416 far 2 94 3 - 4.4-10.0 HG3 PRO 109 - HA ALA 416 far 0 92 0 - 5.0-14.2 HB2 LEU 62 - HA ALA 116 far 0 94 0 - 5.6-12.3 HG LEU 89 - HA ALA 415 far 0 68 0 - 6.4-13.1 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.5-9.2 HG LEU 89 - HA ALA 115 far 0 68 0 - 7.0-13.2 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.2-11.9 HB2 ARG 108 - HA ALA 415 far 0 99 0 - 7.5-16.3 HG LEU 89 - HA ALA 116 far 0 61 0 - 7.5-13.4 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 7.6-12.0 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 8.0-14.6 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.2-10.7 HB2 LEU 62 - HA ALA 415 far 0 100 0 - 8.3-12.8 HG LEU 89 - HA ALA 416 far 0 61 0 - 8.7-13.6 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 8.9-12.3 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 9.9-13.9 Violated in 4 structures by 0.06 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 4.29 A increased from 3.81 A): 2 out of 27 assignments used, quality = 0.90: HG LEU 118 + HA ALA 115 OK 85 92 93 100 1.8-4.4 2.1/3942=83, 2.1/3937=63, 3912/586=56, 3913/3.0=54...(16) HB3 GLU 113 + HA ALA 415 OK 31 100 40 79 2.9-13.1 1683/2.1=34, 1283/3.0=31, ~3840=19, ~567=16...(8) HB2 LEU 93 - HA ALA 115 far 7 97 8 - 3.3-9.4 HB3 GLU 113 - HA ALA 416 far 2 95 3 - 4.2-12.1 HG LEU 118 - HA ALA 415 far 2 92 3 - 4.2-9.8 HB2 LEU 93 - HA ALA 416 far 2 89 3 - 4.3-12.4 HB3 PRO 112 - HA ALA 415 far 0 97 0 - 4.4-12.2 HB2 LEU 93 - HA ALA 415 far 0 97 0 - 4.7-11.1 HG LEU 118 - HA ALA 116 far 0 84 0 - 4.8-7.8 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 5.2-9.7 HB3 PRO 112 - HA ALA 416 far 0 89 0 - 5.4-12.8 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 5.7-9.1 HG LEU 118 - HA ALA 416 far 0 84 0 - 5.8-13.8 QB ALA 61 - HA ALA 416 far 0 61 0 - 6.2-8.2 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.0-9.1 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 7.3-10.6 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 7.4-9.7 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.4-12.0 QB ALA 61 - HA ALA 116 far 0 61 0 - 7.6-10.5 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.8-10.6 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 8.2-10.7 QB ALA 61 - HA ALA 115 far 0 68 0 - 8.2-13.2 HB3 GLU 125 - HA ALA 116 far 0 82 0 - 8.3-16.5 HG LEU 122 - HA ALA 116 far 0 84 0 - 8.5-10.8 QB ALA 61 - HA ALA 415 far 0 68 0 - 8.6-10.7 HB3 ARG 103 - HA ALA 416 far 0 95 0 - 8.9-17.8 HB2 LEU 65 - HA ALA 416 far 0 58 0 - 9.8-14.4 Violated in 2 structures by 0.01 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 4.32 A increased from 3.45 A): 4 out of 28 assignments used, quality = 0.94: HB3 PRO 58 + HA ALA 416 OK 76 82 93 100 2.9-4.4 8257/2.1=80, 8252=80, 1.8/2136=74, ~2132=53...(14) QB GLU 114 + HA ALA 115 OK 53 76 70 100 3.5-4.8 1282/3.0=74, 5.6=47, 1685/2.1=40, ~3865=35...(14) QB GLN 59 + HA ALA 416 OK 27 77 35 100 2.3-6.5 1620/2.1=86, ~1622=42, ~2197=42, ~8135=41...(16) HG2 PRO 109 + HA ALA 115 OK 25 92 28 100 2.4-6.4 1.8/3887=66, ~1682=49, ~3686=49, ~3704=42...(15) QB GLN 59 - HA ALA 116 poor 10 77 43 30 3.3-10.6 ~2206=6, ~1622=6, ~2205=6, 170/117=5...(8) HG2 PRO 109 - HA ALA 415 far 9 92 10 - 3.4-11.8 QB GLU 114 - HA ALA 415 far 2 76 3 - 3.6-7.4 QB GLN 105 - HA ALA 416 far 0 95 0 - 4.6-15.6 QB GLU 114 - HA ALA 416 far 0 68 0 - 5.2-10.7 QB GLN 105 - HA ALA 115 far 0 100 0 - 5.2-8.0 QB GLN 59 - HA ALA 115 far 0 85 0 - 5.7-13.8 HG2 PRO 109 - HA ALA 416 far 0 84 0 - 5.8-15.0 QB GLN 105 - HA ALA 415 far 0 100 0 - 5.9-13.3 HB2 PRO 112 - HA ALA 415 far 0 99 0 - 6.0-12.7 HB3 PRO 58 - HA ALA 116 far 0 82 0 - 6.2-9.3 QB GLN 59 - HA ALA 415 far 0 85 0 - 6.2-10.2 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.4-8.0 HB3 PRO 58 - HA ALA 415 far 0 90 0 - 6.5-8.8 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.5-10.7 HB2 PRO 112 - HA ALA 416 far 0 93 0 - 6.7-12.9 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 6.7-12.6 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 7.1-10.7 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.6-10.5 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 7.8-10.6 QB GLN 105 - HA ALA 116 far 0 95 0 - 8.8-10.6 HG3 PRO 97 - HA ALA 416 far 0 92 0 - 8.8-16.9 HG3 PRO 97 - HA ALA 115 far 0 98 0 - 9.4-13.0 QG PRO 126 - HA ALA 415 far 0 76 0 - 10.0-23.0 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 4.30 A increased from 3.62 A): 3 out of 19 assignments used, quality = 0.96: HG2 PRO 58 + HA ALA 416 OK 90 100 90 100 2.2-4.5 2.3/8252=80, 2.3/2136=70, ~8257=49, ~2132=47...(13) HG3 GLU 114 + HA ALA 115 OK 41 92 45 100 2.6-6.4 3865/3.0=63, ~1685=51, ~1281=42, ~1282=41...(13) HB VAL 119 + HA ALA 116 OK 40 98 43 96 2.5-5.7 2.1/1759=69, 2.1/3959=67, 4.3/624=39, 3967/584=30 HG3 GLU 114 - HA ALA 416 far 2 98 3 - 3.6-11.4 HG3 GLU 114 - HA ALA 415 far 2 92 3 - 3.6-8.5 HB VAL 119 - HA ALA 115 far 0 92 0 - 4.6-7.0 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 5.7-13.6 HB VAL 119 - HA ALA 416 far 0 98 0 - 5.8-11.8 HG2 PRO 58 - HA ALA 116 far 0 100 0 - 5.9-9.4 HB2 LEU 89 - HA ALA 415 far 0 94 0 - 5.9-14.8 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 6.2-8.8 HG2 PRO 58 - HA ALA 415 far 0 95 0 - 6.4-9.2 HB VAL 119 - HA ALA 415 far 0 92 0 - 6.6-12.9 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 8.5-11.5 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 8.5-12.9 HB2 LEU 89 - HA ALA 416 far 0 100 0 - 8.7-15.6 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 9.2-15.3 HB2 GLN 64 - HA ALA 416 far 0 78 0 - 9.6-16.3 HG2 PRO 97 - HA ALA 416 far 0 76 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 2 out of 16 assignments used, quality = 0.96: HE22 GLN 59 + HA ALA 416 OK 92 97 95 99 1.4-4.0 856/2.1=67, ~850=47, ~1658=42, 8254/8252=34...(14) HZ PHE 92 + HA ALA 116 OK 53 96 58 97 1.6-5.4 176/2.1=66, 2.2/3893=40, ~162=29, 117=29...(11) QD PHE 92 - HA ALA 416 far 2 93 3 - 3.7-10.6 HZ PHE 92 - HA ALA 415 far 2 88 3 - 3.7-11.8 HE22 GLN 59 - HA ALA 116 far 0 97 0 - 3.9-8.5 HZ PHE 92 - HA ALA 416 far 0 96 0 - 4.0-10.1 QD PHE 92 - HA ALA 116 far 0 93 0 - 4.1-7.5 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 4.1-12.2 HZ PHE 92 - HA ALA 115 far 0 88 0 - 4.3-7.3 QD PHE 92 - HA ALA 115 far 0 86 0 - 4.4-7.3 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 5.2-7.1 HE22 GLN 59 - HA ALA 415 far 0 91 0 - 5.5-8.3 QD PHE 92 - HA ALA 415 far 0 86 0 - 5.9-9.3 HE22 GLN 107 - HA ALA 415 far 0 95 0 - 7.8-12.9 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 8.1-10.7 HE22 GLN 107 - HA ALA 416 far 0 100 0 - 8.4-16.6 Violated in 0 structures by 0.00 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.47 A increased from 4.21 A): 2 out of 5 assignments used, quality = 0.76: QE PHE 92 + HA ALA 116 OK 69 83 85 98 1.7-5.6 ~176=56, 162/2.1=52, 156/2136=40, 2.2/117=34...(11) QE PHE 92 + HA ALA 115 OK 21 75 30 94 3.4-6.5 ~145=62, 1688/2.1=44, ~1687=28, 162/5.0=28...(9) QE PHE 92 - HA ALA 416 far 6 83 8 - 2.6-9.2 QE PHE 92 - HA ALA 415 far 2 75 3 - 4.4-9.3 QD PHE 50 - HA ALA 416 far 0 100 0 - 9.1-12.3 Violated in 1 structures by 0.01 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 3 out of 16 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.5-2.8 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.4-3.6 3.6=100 H GLN 59 + HA ALA 416 OK 32 89 38 96 2.7-4.9 840/2.1=46, 3.9/8252=40, 3.9/2136=34, ~8137=27...(11) H ALA 116 - HA ALA 415 far 7 95 8 - 1.3-9.4 H ALA 116 - HA ALA 416 far 0 100 0 - 4.8-7.9 H GLN 59 - HA ALA 116 far 0 89 0 - 5.1-9.7 H GLN 59 - HA ALA 115 far 0 81 0 - 5.8-13.8 H GLN 101 - HA ALA 416 far 0 97 0 - 6.9-16.4 H GLN 59 - HA ALA 415 far 0 81 0 - 7.4-9.2 H GLN 101 - HA ALA 115 far 0 91 0 - 7.8-10.5 H GLN 101 - HA ALA 116 far 0 97 0 - 7.8-9.9 H LEU 89 - HA ALA 415 far 0 95 0 - 7.9-15.6 H GLY 127 - HA ALA 116 far 0 89 0 - 9.2-21.0 H LEU 89 - HA ALA 116 far 0 100 0 - 9.3-14.9 H LEU 89 - HA ALA 115 far 0 95 0 - 9.3-13.9 H LEU 89 - HA ALA 416 far 0 100 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 2 out of 10 assignments used, quality = 0.95: H LEU 118 + HA ALA 115 OK 94 97 98 100 2.6-3.7 586=96, 4.8/3942=38, 4.0/8118=35, 3916/3937=30...(11) H LEU 118 + HA ALA 116 OK 26 89 30 96 3.6-5.6 574/3.6=61, 1304/4.9=40, 531/584=33, 586/5.4=31...(12) H GLU 114 - HA ALA 415 far 2 99 3 - 2.8-9.8 H LEU 118 - HA ALA 415 far 0 97 0 - 4.4-11.1 H GLU 114 - HA ALA 115 far 0 99 0 - 4.6-6.0 H GLU 114 - HA ALA 416 far 0 93 0 - 5.5-9.8 H GLU 114 - HA ALA 116 far 0 93 0 - 5.6-7.5 H LEU 118 - HA ALA 416 far 0 89 0 - 7.2-10.7 H ARG 123 - HA ALA 116 far 0 79 0 - 7.7-10.9 H ARG 123 - HA ALA 115 far 0 87 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 13 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.4-2.9 3.0=100 H ALA 115 - HA ALA 415 far 2 98 3 - 2.5-7.0 H ALA 115 - HA ALA 416 far 0 92 0 - 4.5-10.2 H ALA 115 - HA ALA 116 far 0 92 0 - 4.7-5.8 H VAL 104 - HA ALA 115 far 0 97 0 - 5.3-7.8 H GLY 121 - HA ALA 116 far 0 91 0 - 6.2-7.5 H GLY 121 - HA ALA 115 far 0 97 0 - 6.5-8.2 H VAL 104 - HA ALA 416 far 0 91 0 - 6.7-16.1 H VAL 104 - HA ALA 116 far 0 91 0 - 7.1-8.9 H VAL 104 - HA ALA 415 far 0 97 0 - 7.9-12.8 H GLY 121 - HA ALA 415 far 0 97 0 - 8.2-15.5 H GLY 128 - HA ALA 115 far 0 90 0 - 8.4-23.2 H GLY 128 - HA ALA 116 far 0 82 0 - 9.2-21.3 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 5 assignments used, quality = 0.96: QB ALA 116 + HA ALA 117 OK 95 96 100 99 3.6-4.0 1624=87, 1294/3.0=78, ~533=33, ~1693=33...(6) QG2 THR 56 + HA GLU 53 OK 21 70 33 94 3.8-5.9 1775/3.0=37, ~2101=33, ~2103=32, ~2120=30...(13) QB ALA 116 - HA ALA 417 far 0 96 0 - 5.8-9.8 QG2 THR 56 - HA GLU 353 far 0 70 0 - 6.1-16.0 QG2 THR 56 - HA ALA 417 far 0 73 0 - 6.8-13.9 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 21 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 GLN 101 - HA ALA 417 far 3 68 5 - 3.2-20.2 HB VAL 104 - HA ALA 417 far 0 97 0 - 4.4-16.5 HB2 PRO 109 - HA ALA 417 far 0 93 0 - 5.3-14.8 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 5.7-9.8 HB VAL 104 - HA ALA 117 far 0 97 0 - 6.0-7.3 HG LEU 93 - HA ALA 417 far 0 83 0 - 6.2-15.0 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 6.5-9.7 QB ARG 123 - HA ALA 117 far 0 100 0 - 6.5-9.1 HB3 PRO 98 - HA GLU 53 far 0 93 0 - 6.9-26.1 HB3 PRO 98 - HA ALA 417 far 0 96 0 - 7.5-25.7 HB3 GLU 60 - HA GLU 353 far 0 60 0 - 7.5-18.4 HB2 ARG 103 - HA ALA 417 far 0 85 0 - 7.6-21.3 HG LEU 93 - HA ALA 117 far 0 83 0 - 7.6-13.8 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 7.6-18.6 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 8.3-11.2 HB3 GLN 101 - HA GLU 353 far 0 65 0 - 9.2-15.8 HB3 PRO 126 - HA GLU 353 far 0 98 0 - 9.3-24.7 QB ARG 123 - HA GLU 353 far 0 98 0 - 9.6-13.0 HB3 GLU 60 - HA ALA 417 far 0 63 0 - 9.7-14.3 HB3 GLN 101 - HA GLU 53 far 0 65 0 - 9.9-22.8 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 = 0.26: HB3 ASP 120 + HA ALA 117 OK 26 60 45 98 2.1-5.5 1.8/3900=77, 1485=58, 4.0/3905=46, ~1490=37...(6) HB3 ASP 120 - HA GLU 353 far 0 57 0 - 8.9-16.5 HB3 ASP 120 - HA ALA 417 far 0 60 0 - 10.0-15.5 Violated in 15 structures by 0.85 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.50: HB2 ASP 120 + HA ALA 117 OK 50 100 50 100 2.0-5.1 1492=91, 1.8/1485=70, 1496/3905=52, 1490/2.1=48...(6) QB TYR 52 - HA GLU 53 far 0 79 0 - 4.4-4.8 QB TYR 52 - HA GLU 353 far 0 79 0 - 7.8-14.8 Violated in 12 structures by 0.60 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 1 out of 8 assignments used, quality = 0.51: HG2 GLN 64 + QB ALA 63 OK 51 54 98 97 2.6-3.6 2339/3.6=59, 895/2.9=42, 1337/5.0=39, 6.2=30...(9) HB3 ASP 120 - QB ALA 117 far 12 78 15 - 3.8-6.4 HG2 GLN 64 - QB ALA 363 lone 1 54 38 6 2.2-10.9 2340/934=4 HB3 ASP 120 - QB ALA 363 far 0 43 0 - 6.5-17.4 HA ARG 44 - QB ALA 363 far 0 61 0 - 7.3-16.3 HB3 ASP 120 - QB ALA 417 far 0 78 0 - 7.6-12.8 HB3 ASP 120 - QB ALA 63 far 0 43 0 - 9.1-18.3 HG2 GLN 64 - QB ALA 417 far 0 92 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.5-2.9 3.0=100 H ALA 117 - HA ALA 417 far 0 100 0 - 7.6-10.9 H ALA 61 - HA GLU 53 far 0 67 0 - 8.4-12.3 H ALA 61 - HA ALA 417 far 0 71 0 - 8.7-13.6 H GLY 94 - HA ALA 117 far 0 97 0 - 9.2-14.1 H GLY 94 - HA ALA 417 far 0 97 0 - 9.2-16.5 H GLY 94 - HA GLU 53 far 0 94 0 - 9.5-20.4 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 6 assignments used, quality = 0.00: H GLU 85 + QB ALA 63 far 0 64 0 - 7.9-15.5 H GLU 85 + QB ALA 363 far 0 64 0 - 8.1-15.9 H GLN 82 + QB ALA 363 far 0 43 0 - 8.5-19.9 HE21 GLN 71 + QB ALA 363 far 0 61 0 - 8.8-18.4 HE21 GLN 71 + QB ALA 63 far 0 61 0 - 9.3-14.3 H GLN 82 + QB ALA 63 far 0 43 0 - 10.0-19.7 Violated in 20 structures by 6.72 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.20: H ASP 120 + HA ALA 117 OK 20 96 25 85 3.3-4.7 1494/1485=44, 1496/1492=42, 625=28, 624/5.4=17...(7) H ALA 55 - HA GLU 53 far 2 100 3 - 3.4-4.5 H ASP 120 - HA ALA 417 far 0 96 0 - 8.3-14.6 H ALA 55 - HA GLU 353 far 0 100 0 - 9.9-19.6 Violated in 19 structures by 0.63 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 5.33 A increased from 4.74 A): 3 out of 7 assignments used, quality = 0.93: H VAL 104 + HB2 LEU 118 OK 78 87 90 100 3.6-5.5 ~3593=70, ~3586=59, 3909/1.8=52, 3.2/3595=47...(9) H ALA 115 + HB2 LEU 118 OK 50 100 50 100 4.2-6.5 3913/3.0=81, 3.0/8118=62, 3922/3.1=59, 3917/3.1=53...(13) H GLY 121 + HB2 LEU 118 OK 37 87 43 99 4.4-5.9 1857/3.0=89, 621/6.0=41, 1320/5.8=36, 1321/6.6=32...(7) H ALA 115 - HB2 LEU 418 far 2 100 3 - 5.0-9.9 H GLY 128 - HB2 LEU 118 far 0 99 0 - 7.5-21.5 H VAL 104 - HB2 LEU 418 far 0 87 0 - 7.9-14.6 H GLY 121 - HB2 LEU 418 far 0 87 0 - 8.7-16.2 Violated in 0 structures by 0.00 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 9 assignments used, quality = 0.00: Violated in 20 structures by 2.58 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.33 A increased from 4.73 A): 2 out of 12 assignments used, quality = 0.80: H VAL 104 + HB3 LEU 118 OK 67 87 78 100 4.1-5.8 3.2/3593=86, 3.0/3586=79, ~3941=45, ~3938=44...(10) H GLY 121 + HB3 LEU 118 OK 39 87 45 99 4.4-5.8 1857/3.0=89, 621/6.0=41, 1320/5.8=36, 1321/6.6=32...(7) H ALA 115 - HB3 LEU 118 far 0 100 0 - 5.7-7.6 H ALA 115 - HB3 LEU 418 far 0 100 0 - 6.1-10.9 H GLY 128 - HB3 LEU 118 far 0 99 0 - 7.1-21.8 H VAL 104 - HB3 LEU 418 far 0 87 0 - 8.0-14.9 H GLY 121 - HB3 LEU 418 far 0 87 0 - 8.4-17.3 H GLY 128 - HB3 LEU 418 far 0 99 0 - 9.0-31.3 Violated in 0 structures by 0.00 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 7 assignments used, quality = 0.00: HA ARG 108 + HG LEU 418 far 7 87 8 - 2.2-15.8 HA3 GLY 110 + HG LEU 418 far 2 89 3 - 4.0-14.3 HA ARG 108 + HG LEU 118 far 0 87 0 - 4.6-8.9 HB2 SER 111 + HG LEU 418 far 0 96 0 - 6.4-13.6 HA3 GLY 110 + HG LEU 118 far 0 89 0 - 7.6-10.7 HB2 SER 111 + HG LEU 118 far 0 96 0 - 7.8-11.1 HA LEU 122 + HG LEU 118 far 0 95 0 - 8.1-11.7 Violated in 18 structures by 1.66 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 + HG LEU 118 far 0 96 0 - 6.7-9.2 Violated in 20 structures by 4.25 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.84: H LEU 118 + HG LEU 118 OK 84 99 85 100 1.5-4.1 3916/2.1=71, 3921/2.1=62, 1303/3.0=59, 3.0/528=56...(14) H GLU 114 - HG LEU 418 far 2 97 3 - 3.7-12.2 H GLU 114 - HG LEU 118 far 0 97 0 - 5.1-8.0 H LEU 118 - HG LEU 418 far 0 99 0 - 5.4-12.1 Violated in 4 structures by 0.07 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 1 out of 8 assignments used, quality = 0.61: H ALA 115 + HG LEU 118 OK 61 99 63 99 3.3-6.2 3922/2.1=58, ~3942=47, 3917/2.1=46, 3.0/3888=45...(14) H ALA 115 - HG LEU 418 far 2 99 3 - 3.7-10.1 H GLY 121 - HG LEU 118 far 0 97 0 - 5.5-7.0 H VAL 104 - HG LEU 118 far 0 97 0 - 5.7-7.5 H GLY 128 - HG LEU 118 far 0 92 0 - 6.1-23.6 H VAL 104 - HG LEU 418 far 0 97 0 - 6.3-14.8 H GLY 121 - HG LEU 418 far 0 97 0 - 8.5-15.9 H GLY 128 - HG LEU 418 far 0 92 0 - 8.9-29.5 Violated in 10 structures by 0.41 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.91 A increased from 4.62 A): 1 out of 8 assignments used, quality = 0.95: HE22 GLN 107 + QD2 LEU 118 OK 95 100 95 100 2.8-4.7 2.3/3934=79, 3919/2.1=73, 3.8/3933=68, ~3936=66...(12) HE22 GLN 59 - QD2 LEU 118 far 9 93 10 - 4.8-11.5 HE22 GLN 107 - QD2 LEU 418 far 3 100 3 - 3.9-9.7 HZ PHE 92 - QD2 LEU 418 far 2 99 3 - 4.8-12.3 HZ PHE 92 - QD2 LEU 118 far 2 99 3 - 4.9-9.2 QD PHE 92 - QD2 LEU 118 far 0 87 0 - 5.4-9.3 HE22 GLN 59 - QD2 LEU 418 far 0 93 0 - 5.5-8.7 QD PHE 92 - QD2 LEU 418 far 0 87 0 - 6.8-9.8 Violated in 0 structures by 0.00 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 2 out of 6 assignments used, quality = 0.59: H GLN 107 + QD2 LEU 118 OK 44 85 53 99 2.2-5.8 3.3/3933=64, 4.4/3934=45, ~3935=45, 3920/2.1=36...(12) HE21 GLN 107 + QD2 LEU 118 OK 27 100 28 100 2.4-6.0 2.3/3934=67, 1.7/3914=66, 3.8/3933=57, ~3936=55...(13) H GLN 107 - QD2 LEU 418 far 8 85 10 - 1.8-11.4 H SER 111 - QD2 LEU 418 far 3 65 5 - 3.2-8.9 HE21 GLN 107 - QD2 LEU 418 far 0 100 0 - 5.1-10.9 H SER 111 - QD2 LEU 118 far 0 65 0 - 5.1-7.5 Violated in 8 structures by 0.27 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.89: H LEU 118 + QD2 LEU 118 OK 89 99 90 100 1.5-3.8 3.0/887=69, 3912/2.1=64, 3921/2.1=58, 1305=58...(17) H LEU 118 - QD2 LEU 418 far 2 99 3 - 3.1-9.2 H GLU 114 - QD2 LEU 418 far 0 97 0 - 4.0-9.4 H GLU 114 - QD2 LEU 118 far 0 97 0 - 4.2-6.5 Violated in 3 structures by 0.02 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 5.08 A increased from 4.06 A): 2 out of 8 assignments used, quality = 0.89: H ALA 115 + QD2 LEU 118 OK 86 99 88 100 2.4-5.5 3913/2.1=88, 3922/2.1=74, 3.0/3937=72, 3870/3879=63...(23) H VAL 104 + QD2 LEU 118 OK 21 97 23 99 4.4-6.7 3.0/3938=74, ~3941=52, ~3593=44, ~3586=40...(8) H GLY 121 - QD2 LEU 118 far 17 97 18 - 4.7-6.8 H ALA 115 - QD2 LEU 418 poor 7 99 23 30 3.2-7.2 1690/1681=9, 1285/7.3=8, 568/3882=6, 3.6/3882=5...(7) H VAL 104 - QD2 LEU 418 far 2 97 3 - 5.0-10.7 H GLY 121 - QD2 LEU 418 far 0 97 0 - 6.3-12.6 H GLY 128 - QD2 LEU 118 far 0 92 0 - 6.9-20.1 H GLY 128 - QD2 LEU 418 far 0 92 0 - 7.4-25.4 Violated in 3 structures by 0.00 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 1 out of 8 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-4.2 2.3/3936=96, 3.8/3935=83, 3914/2.1=81, ~3934=58...(12) HE22 GLN 107 - QD1 LEU 418 far 0 100 0 - 5.6-11.7 HE22 GLN 59 - QD1 LEU 418 far 0 93 0 - 5.9-9.7 QD PHE 92 - QD1 LEU 118 far 0 87 0 - 6.1-9.2 HZ PHE 92 - QD1 LEU 418 far 0 99 0 - 6.2-12.6 HZ PHE 92 - QD1 LEU 118 far 0 99 0 - 6.5-9.1 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 7.0-13.3 QD PHE 92 - QD1 LEU 418 far 0 87 0 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.93: H GLN 107 + QD1 LEU 118 OK 76 85 90 99 2.3-4.9 3.3/3935=81, 4.4/3936=60, 3915/2.1=48, ~3933=42...(10) HE21 GLN 107 + QD1 LEU 118 OK 72 100 73 100 1.8-5.1 2.3/3936=89, 3.8/3935=72, 1.7/3919=67, 1239/3.1=57...(12) H SER 111 - QD1 LEU 418 far 3 65 5 - 4.0-9.8 H GLN 107 - QD1 LEU 418 far 2 85 3 - 3.6-13.1 H SER 111 - QD1 LEU 118 far 0 65 0 - 4.8-6.8 HE21 GLN 107 - QD1 LEU 418 far 0 100 0 - 6.8-13.0 Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.91 A increased from 3.68 A): 1 out of 4 assignments used, quality = 0.89: H LEU 118 + QD1 LEU 118 OK 89 99 90 100 1.8-4.2 3916/2.1=79, 3912/2.1=76, 1303/3.1=64, 4.8=55...(17) H GLU 114 - QD1 LEU 118 far 0 97 0 - 4.5-7.0 H GLU 114 - QD1 LEU 418 far 0 97 0 - 4.8-11.2 H LEU 118 - QD1 LEU 418 far 0 99 0 - 5.6-11.7 Violated in 3 structures by 0.03 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 5.09 A increased from 4.07 A): 1 out of 8 assignments used, quality = 0.77: H ALA 115 + QD1 LEU 118 OK 77 90 85 100 2.6-5.8 3.0/3942=89, 3913/2.1=85, 3917/2.1=57, ~3937=49...(22) H GLY 121 - QD1 LEU 118 poor 20 100 20 - 4.5-6.8 H VAL 104 - QD1 LEU 118 far 17 100 18 - 4.6-6.8 H ALA 115 - QD1 LEU 418 far 2 90 3 - 4.8-9.0 H GLY 128 - QD1 LEU 118 far 2 76 3 - 4.5-19.2 H GLY 128 - QD1 LEU 418 far 0 76 0 - 7.0-26.1 H VAL 104 - QD1 LEU 418 far 0 100 0 - 7.2-13.0 H GLY 121 - QD1 LEU 418 far 0 100 0 - 7.7-15.2 Violated in 2 structures by 0.03 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 3 assignments used, quality = 0.00: H LEU 93 + QD1 LEU 118 far 0 100 0 - 6.4-12.1 H LEU 93 + QD1 LEU 418 far 0 100 0 - 8.3-12.1 H LEU 62 + QD1 LEU 418 far 0 97 0 - 9.7-13.6 Violated in 20 structures by 3.62 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.38 A increased from 4.12 A): 1 out of 3 assignments used, quality = 0.92: HA PRO 109 + QD1 LEU 118 OK 92 100 95 97 2.3-4.9 3.6/3940=63, 2.3/3689=35, ~3689=27, ~3685=24...(13) HA PRO 109 - QD1 LEU 418 far 2 100 3 - 3.4-9.7 HA PRO 126 - QD1 LEU 118 far 0 83 0 - 7.2-16.5 Violated in 3 structures by 0.05 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD2 LEU 118 - HG LEU 418 far 2 85 3 - 2.0-7.5 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 3.9-9.5 QD1 LEU 118 - HG LEU 418 far 0 100 0 - 3.9-10.0 QD1 LEU 93 - HG LEU 418 far 0 100 0 - 4.1-9.8 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 8.4-12.2 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 9.2-14.6 HB3 LEU 96 - HG LEU 418 far 0 93 0 - 9.8-15.6 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 11 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100 QD2 LEU 118 - HG LEU 418 far 2 100 3 - 2.0-7.5 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 3.9-9.5 QD1 LEU 118 - HG LEU 418 far 0 90 0 - 3.9-10.0 QD1 LEU 93 - HG LEU 418 far 0 85 0 - 4.1-9.8 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 6.4-9.9 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 8.4-12.2 QG2 ILE 100 - HG LEU 418 far 0 90 0 - 9.0-14.2 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 9.2-14.6 HB3 LEU 96 - HG LEU 418 far 0 100 0 - 9.8-15.6 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 2.2-3.0 3.0=100 HB3 LEU 118 - HG LEU 418 far 0 100 0 - 4.7-11.7 QB ALA 102 - HG LEU 418 far 0 81 0 - 6.6-16.6 QB ALA 102 - HG LEU 118 far 0 81 0 - 8.3-10.7 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 2.0-3.1 3.1=100 HB3 LEU 118 - QD1 LEU 418 far 0 100 0 - 5.1-10.6 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 6.9-9.2 QB ALA 102 - QD1 LEU 418 far 0 81 0 - 7.1-14.6 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 far 5 65 8 - 1.8-5.0 HG LEU 118 - QD2 LEU 418 far 2 100 3 - 2.0-7.5 HB3 GLU 113 - QD2 LEU 418 far 0 83 0 - 3.2-11.9 HB VAL 104 - QD2 LEU 418 far 0 65 0 - 4.6-9.0 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 5.2-9.4 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 5.8-9.3 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 6.0-8.2 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 6.0-8.6 HB2 LEU 93 - QD2 LEU 418 far 0 99 0 - 6.2-10.2 HB3 GLN 101 - QD2 LEU 418 far 0 96 0 - 7.1-12.7 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 7.1-10.5 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 7.2-15.1 HB3 ARG 103 - QD2 LEU 418 far 0 78 0 - 7.6-12.3 HB3 GLU 125 - QD2 LEU 418 far 0 100 0 - 8.3-19.8 HG LEU 122 - QD2 LEU 418 far 0 100 0 - 8.9-14.2 Violated in 0 structures by 0.00 A. Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A): 1 out of 15 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 far 0 65 0 - 3.1-5.8 HG LEU 118 - QD1 LEU 418 far 0 100 0 - 3.9-10.0 HB3 GLU 113 - QD1 LEU 418 far 0 83 0 - 4.3-13.9 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 4.9-11.1 HG LEU 122 - QD1 LEU 118 far 0 100 0 - 5.1-9.5 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 5.2-10.4 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 5.6-8.1 HB VAL 104 - QD1 LEU 418 far 0 65 0 - 6.1-11.4 HB2 LEU 93 - QD1 LEU 418 far 0 99 0 - 7.1-12.1 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.6-10.9 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 7.9-14.9 HB3 GLN 101 - QD1 LEU 418 far 0 96 0 - 8.6-15.1 HB3 GLU 125 - QD1 LEU 418 far 0 100 0 - 9.2-22.1 HB3 ARG 103 - QD1 LEU 418 far 0 78 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.20 A increased from 3.01 A): 3 out of 14 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.2-3.2 3.1=100 QB GLU 114 + QD1 LEU 118 OK 29 99 35 83 2.6-4.5 ~3879=25, 3856/3924=22, 4.0/3922=20, 3880/2.1=19...(11) HG2 PRO 109 + QD1 LEU 118 OK 24 92 28 93 1.6-5.0 2.3/3940=46, 3.8/3924=27, 2.3/3689=23, ~3939=18...(16) QB GLU 114 - QD1 LEU 418 far 2 99 3 - 2.0-8.1 HG2 PRO 109 - QD1 LEU 418 far 2 92 3 - 2.9-10.9 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 4.1-6.9 QB GLN 105 - QD1 LEU 418 far 0 68 0 - 4.7-13.4 HB2 LEU 118 - QD1 LEU 418 far 0 100 0 - 4.9-10.6 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 6.8-11.3 HB2 PRO 112 - QD1 LEU 418 far 0 76 0 - 7.2-13.4 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 7.2-14.2 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 8.1-10.4 QG GLU 90 - QD1 LEU 418 far 0 85 0 - 8.3-16.7 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 9.7-15.5 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 12 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.0-3.2 3.1=100 QB GLU 114 + QD2 LEU 118 OK 34 95 40 89 2.0-4.6 2.5/3879=47, 2.5/3876=29, 3880=21, 2.5/3882=17...(12) HG2 PRO 109 + QD2 LEU 118 OK 26 81 35 94 1.5-6.1 ~3940=29, 2.3/3689=28, 2.3/3939=26, 2.3/3685=20...(16) HG2 PRO 109 - QD2 LEU 418 poor 16 81 20 - 2.3-9.9 QB GLU 114 - QD2 LEU 418 far 7 95 8 - 1.8-6.1 HB2 LEU 118 - QD2 LEU 418 far 0 99 0 - 4.0-8.1 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 6.0-12.6 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 6.5-10.7 HB2 PRO 112 - QD2 LEU 418 far 0 60 0 - 7.7-13.0 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 8.0-10.9 HG3 PRO 97 - QD2 LEU 118 far 0 65 0 - 9.1-12.2 QG GLU 90 - QD2 LEU 418 far 0 95 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 4.20 A increased from 3.53 A): 1 out of 8 assignments used, quality = 0.90: QB GLN 107 + QD2 LEU 118 OK 90 100 90 100 1.7-4.7 3935/2.1=89, 2.1/3934=62, ~3936=53, 3.8/3914=42...(15) QB GLN 107 - QD2 LEU 418 far 2 100 3 - 2.8-9.4 QG GLU 125 - QD2 LEU 118 far 0 100 0 - 5.8-15.2 QG GLU 125 - QD2 LEU 418 far 0 100 0 - 5.9-19.4 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 8.1-18.5 HB2 PRO 126 - QD2 LEU 418 far 0 97 0 - 9.7-22.4 HB VAL 88 - QD2 LEU 118 far 0 81 0 - 9.8-15.5 HB VAL 88 - QD2 LEU 418 far 0 81 0 - 9.9-15.5 Violated in 3 structures by 0.04 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 4.64 A increased from 3.71 A): 1 out of 6 assignments used, quality = 0.95: QG GLN 107 + QD2 LEU 118 OK 95 100 95 100 1.9-4.7 3936/2.1=93, 2.1/3933=84, ~3935=67, 2.3/3914=67...(19) QG GLN 107 - QD2 LEU 418 far 3 100 3 - 4.5-9.5 HG2 GLU 113 - QD2 LEU 418 far 2 65 3 - 4.7-12.5 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 5.3-14.0 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 5.7-9.7 HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 6.3-10.5 Violated in 2 structures by 0.01 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.95: QB GLN 107 + QD1 LEU 118 OK 95 100 98 98 1.5-3.4 2.1/3936=58, 3615=49, 3933/2.1=47, ~3934=26...(14) QB GLN 107 - QD1 LEU 418 far 2 100 3 - 3.4-10.6 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 6.8-14.5 QG GLU 125 - QD1 LEU 418 far 0 100 0 - 7.4-21.5 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 8.4-18.7 HB2 PRO 126 - QD1 LEU 418 far 0 97 0 - 9.6-23.9 Violated in 1 structures by 0.01 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.85: QG GLN 107 + QD1 LEU 118 OK 85 100 85 100 1.7-4.0 2.1/3935=76, 3618=69, 3934/2.1=47, 2.3/3919=37...(17) HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 4.4-10.5 QG GLN 107 - QD1 LEU 418 far 0 100 0 - 4.9-10.9 HG2 GLU 113 - QD1 LEU 418 far 0 65 0 - 5.6-12.9 HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 5.9-11.1 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 6.6-14.4 Violated in 3 structures by 0.06 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 18 assignments used, quality = 0.81: HA ALA 115 + QD2 LEU 118 OK 81 93 88 100 1.4-4.3 3942/2.1=71, 586/3916=51, 2.1/1681=40, 3888/2.1=40...(21) HA GLN 105 - QD2 LEU 118 poor 18 76 45 52 1.9-6.6 5.4/3938=25, 8.0/3933=11, 6.9/3915=10, 8.7/3934=9...(6) HA GLN 105 - QD2 LEU 418 far 4 76 5 - 1.7-11.0 HA ALA 116 - QD2 LEU 418 far 3 68 5 - 3.8-10.6 QA GLY 106 - QD2 LEU 418 far 2 100 3 - 3.5-12.0 HA ALA 115 - QD2 LEU 418 far 2 93 3 - 2.9-6.9 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 4.1-7.4 QA GLY 121 - QD2 LEU 118 far 0 68 0 - 4.2-7.2 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 4.4-6.9 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 4.9-17.2 HA PRO 112 - QD2 LEU 418 far 0 60 0 - 5.7-11.0 QA GLY 121 - QD2 LEU 418 far 0 68 0 - 5.8-12.3 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 5.9-9.1 QA GLY 127 - QD2 LEU 418 far 0 89 0 - 6.2-21.3 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 6.7-13.3 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 7.6-11.3 HA LEU 89 - QD2 LEU 418 far 0 92 0 - 7.7-12.4 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 8.6-12.3 Violated in 4 structures by 0.04 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 4.71 A increased from 3.96 A): 1 out of 17 assignments used, quality = 0.84: HA VAL 104 + QD2 LEU 118 OK 84 89 95 99 2.6-4.6 3586/3.1=56, ~3593=49, 488/3914=45, 3941/2.1=43...(16) HA GLU 113 - QD2 LEU 418 far 7 90 8 - 4.4-11.3 HA2 GLY 110 - QD2 LEU 418 far 5 100 5 - 3.1-10.8 HA VAL 104 - QD2 LEU 418 far 2 89 3 - 4.3-9.4 QA GLY 128 - QD2 LEU 118 far 0 73 0 - 5.7-18.4 HD3 PRO 112 - QD2 LEU 418 far 0 99 0 - 5.8-12.4 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 5.8-8.0 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 6.2-9.0 HA3 GLY 94 - QD2 LEU 118 far 0 68 0 - 6.8-12.7 QA GLY 128 - QD2 LEU 418 far 0 73 0 - 7.3-23.2 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 7.3-14.2 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 7.8-16.6 HD2 PRO 126 - QD2 LEU 418 far 0 99 0 - 7.8-21.4 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 8.0-10.4 HA3 GLY 94 - QD2 LEU 418 far 0 68 0 - 8.0-13.2 HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 8.1-10.9 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 9.6-13.0 Violated in 2 structures by 0.02 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 5.16 A increased from 4.35 A): 1 out of 2 assignments used, quality = 0.63: HD2 PRO 109 + QD2 LEU 118 OK 63 76 83 100 1.7-6.0 3940/2.1=97, 1.8/3670=44, 3.0/3685=41, 3.0/3689=41...(18) HD2 PRO 109 - QD2 LEU 418 lone 1 76 35 5 1.9-10.6 5.6/1257=2, 1.8/3670=1, 2.3/3681=1 Violated in 4 structures by 0.12 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.89 A increased from 3.66 A): 1 out of 2 assignments used, quality = 0.65: HD2 PRO 109 + QD1 LEU 118 OK 65 76 88 99 1.5-4.2 3.6/3924=44, 3939/2.1=41, 3675=36, 3.0/3689=27...(19) HD2 PRO 109 - QD1 LEU 418 far 2 76 3 - 2.0-12.1 Violated in 1 structures by 0.02 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 4.62 A increased from 3.70 A): 1 out of 12 assignments used, quality = 0.99: HA VAL 104 + QD1 LEU 118 OK 99 99 100 99 2.2-4.6 3586/3.1=60, ~3593=47, 3588/3936=44, 488/3919=43...(14) HD3 PRO 112 - QD1 LEU 418 far 2 92 3 - 4.7-11.5 HA2 GLY 110 - QD1 LEU 418 far 2 63 3 - 2.3-11.1 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 5.6-8.6 HA GLU 113 - QD1 LEU 418 far 0 99 0 - 5.8-13.1 HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 6.0-8.4 HA VAL 104 - QD1 LEU 418 far 0 99 0 - 6.4-11.8 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 7.3-14.7 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 8.0-10.3 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 8.4-11.7 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 9.7-15.8 HA LEU 62 - QD1 LEU 418 far 0 97 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.75 A increased from 3.33 A): 1 out of 15 assignments used, quality = 0.81: HA ALA 115 + QD1 LEU 118 OK 81 99 83 99 1.8-4.0 3937/2.1=55, 586/3921=45, 3888/2.1=40, 8118/3.1=36...(19) HA GLN 105 - QD1 LEU 118 poor 15 60 25 - 2.2-5.8 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 4.0-17.0 HA GLN 105 - QD1 LEU 418 far 0 60 0 - 4.0-13.3 HA ALA 115 - QD1 LEU 418 far 0 99 0 - 4.2-8.8 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 4.3-6.1 QA GLY 106 - QD1 LEU 418 far 0 99 0 - 5.4-13.8 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 5.4-7.5 HA ALA 116 - QD1 LEU 418 far 0 83 0 - 6.3-12.4 QA GLY 127 - QD1 LEU 418 far 0 76 0 - 6.4-22.6 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 7.7-11.8 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 8.2-14.5 HA LEU 89 - QD1 LEU 418 far 0 98 0 - 8.2-13.9 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 9.4-12.3 HA GLN 91 - QD1 LEU 118 far 0 71 0 - 9.8-15.0 Violated in 1 structures by 0.01 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 0 out of 2 assignments used, quality = 0.00: HA VAL 119 + HG LEU 118 far 0 100 0 - 5.2-6.6 HA VAL 119 + HG LEU 418 far 0 100 0 - 7.8-14.3 Violated in 20 structures by 1.61 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 4.69 A increased from 3.95 A): 1 out of 10 assignments used, quality = 0.44: HB3 ARG 103 + HA VAL 119 OK 44 85 88 59 2.6-5.1 3556/4006=37, 5.2/3946=35 HG LEU 96 - HA VAL 119 far 4 76 5 - 4.1-8.0 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 8.4-12.9 HB3 GLU 113 - HA VAL 419 far 0 81 0 - 8.4-17.1 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 8.8-11.5 HG LEU 96 - HA VAL 419 far 0 76 0 - 9.3-15.5 HB3 PRO 112 - HA VAL 419 far 0 97 0 - 9.5-17.1 HB3 PRO 109 - HA VAL 419 far 0 97 0 - 9.8-16.5 QB ALA 61 - HA VAL 419 far 0 100 0 - 9.9-11.7 HB3 GLU 113 - HA VAL 119 far 0 81 0 - 9.9-13.5 Violated in 4 structures by 0.05 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 5.19 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.91: HG12 ILE 100 + HA VAL 119 OK 91 100 93 98 3.5-5.4 2.1/2730=74, 3953/3958=72, 3468/3947=49, 3469/3948=46 HB3 LEU 122 - HA VAL 119 far 12 99 13 - 4.3-7.1 Violated in 1 structures by 0.01 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 2 out of 11 assignments used, quality = 0.54: QQG VAL 104 + HA VAL 119 OK 41 71 98 60 1.7-3.1 5.2/3944=17, 3591/3947=15, 3592/3948=12, 3593/6.0=11...(8) QD1 LEU 122 + HA VAL 119 OK 23 63 43 85 1.9-5.2 4006=51, 2.1/4002=41, 3.1/1882=21, 4.8/616=19...(6) QG2 ILE 100 - HA VAL 119 far 15 100 15 - 1.8-5.1 QD2 LEU 122 - HA VAL 119 far 2 60 3 - 2.1-6.8 QD1 ILE 100 - HA VAL 119 far 0 89 0 - 3.5-5.0 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 3.6-6.0 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 6.0-9.0 QQG VAL 104 - HA VAL 419 far 0 71 0 - 6.1-11.2 QD2 LEU 118 - HA VAL 419 far 0 87 0 - 7.1-11.3 QD1 ILE 100 - HA VAL 419 far 0 89 0 - 8.7-12.1 HB3 LEU 96 - HA VAL 419 far 0 76 0 - 9.2-14.8 Violated in 0 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 5.26 A increased from 4.95 A): 1 out of 2 assignments used, quality = 0.82: QD1 LEU 96 + HA VAL 119 OK 82 99 83 100 2.8-5.7 3319/3958=93, 1754/3.2=74, 2.1/3948=73, 1314/3.0=64...(13) QD1 LEU 96 - HA VAL 419 far 0 99 0 - 6.1-12.2 Violated in 4 structures by 0.06 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.50 A increased from 5.42 A): 1 out of 2 assignments used, quality = 0.72: QD2 LEU 96 + HA VAL 119 OK 72 99 73 100 2.5-6.0 1744/3958=92, 1753/3.2=89, 2.1/3947=83, ~3951=71...(14) QD2 LEU 96 - HA VAL 419 far 0 99 0 - 8.1-12.1 Violated in 5 structures by 0.07 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.70 A increased from 3.29 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QG1 VAL 119 OK 92 100 93 100 1.6-3.9 1744=92, 2.1/3951=81, 2.1/3952=75, 1753/2.1=64...(11) QD2 LEU 96 - QG1 VAL 419 far 0 100 0 - 4.4-8.1 Violated in 3 structures by 0.02 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + QG1 VAL 419 far 0 100 0 - 4.8-7.9 QD2 LEU 62 + QG1 VAL 119 far 0 100 0 - 5.4-9.0 Violated in 20 structures by 1.82 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 96 + QG1 VAL 119 OK 89 99 90 100 1.5-3.2 3319=87, 2.1/3952=58, 2.1/3949=52, ~3956=29...(12) QD1 LEU 96 - QG1 VAL 419 far 5 99 5 - 3.2-8.5 Violated in 4 structures by 0.08 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.23: HG LEU 96 + QG1 VAL 119 OK 23 85 28 98 2.8-4.9 2.1/3951=71, 2.1/3949=59, 3956/2.1=57, ~1753=33...(8) HB2 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.2-6.9 HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 5.6-8.9 HG LEU 96 - QG1 VAL 419 far 0 85 0 - 5.8-11.1 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 8.1-12.4 HG2 ARG 103 - QG1 VAL 419 far 0 78 0 - 8.6-15.8 HG2 GLN 91 - QG1 VAL 419 far 0 89 0 - 8.6-14.2 Violated in 13 structures by 0.59 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 4.87 A increased from 3.90 A): 1 out of 5 assignments used, quality = 0.88: HG12 ILE 100 + QG1 VAL 119 OK 88 100 90 98 2.8-5.1 3468/3951=68, 3945/3958=60, 3469/3949=57, ~2730=42...(6) HG12 ILE 100 - QG1 VAL 419 far 0 100 0 - 6.2-11.5 HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 6.6-8.3 QB ALA 63 - QG1 VAL 419 far 0 63 0 - 6.9-11.4 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 7.7-13.2 Violated in 3 structures by 0.03 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 4.78 A increased from 3.83 A): 2 out of 16 assignments used, quality = 0.77: QB ARG 123 + QG2 VAL 119 OK 52 81 70 92 3.5-6.3 2.3/4025=82, 4031/5.6=35, 5.5/3978=32 HB VAL 104 + QG2 VAL 119 OK 52 95 88 62 3.4-5.6 3589/1754=39, ~3946=38 HG LEU 122 - QG2 VAL 119 poor 20 87 23 - 3.1-6.8 HB3 GLN 101 - QG2 VAL 419 lone 6 100 48 13 3.1-15.2 4.5/3978=8, 3513/1754=5 HB3 GLN 101 - QG2 VAL 119 far 5 100 5 - 4.2-8.1 HG LEU 118 - QG2 VAL 119 far 4 87 5 - 4.6-7.6 HB2 LEU 93 - QG2 VAL 419 far 2 78 3 - 4.8-14.0 HB VAL 104 - QG2 VAL 419 far 0 95 0 - 4.9-13.0 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 5.2-10.9 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 6.6-11.6 HG LEU 118 - QG2 VAL 419 far 0 87 0 - 7.2-13.4 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 7.5-11.6 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 8.1-14.6 QB ARG 123 - QG2 VAL 419 far 0 81 0 - 9.4-13.3 HB3 PRO 126 - QG2 VAL 419 far 0 60 0 - 9.9-22.1 HB3 GLU 125 - QG2 VAL 419 far 0 89 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.32: HG LEU 96 + QG2 VAL 119 OK 32 85 38 100 3.2-5.1 3952/2.1=79, 2.1/1753=67, 2.1/1754=55, ~3951=49...(11) HB2 LEU 122 - QG2 VAL 119 far 10 99 10 - 3.5-6.7 HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 5.1-8.6 HG LEU 96 - QG2 VAL 419 far 0 85 0 - 5.3-12.9 HG2 ARG 103 - QG2 VAL 419 far 0 78 0 - 7.7-17.5 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 9.0-13.5 HG2 GLN 91 - QG2 VAL 419 far 0 89 0 - 9.1-15.7 Violated in 13 structures by 0.43 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.82: HB2 ASP 120 + QG2 VAL 119 OK 82 89 93 100 2.4-4.9 1491=84, 804/806=81, 1.8/1488=79, 3.0/1761=79...(9) QB TYR 52 - QG2 VAL 419 far 0 100 0 - 5.3-7.3 HB2 ASP 120 - QG2 VAL 419 far 0 89 0 - 8.0-13.0 QB TYR 52 - QG2 VAL 119 far 0 100 0 - 9.0-11.5 Violated in 1 structures by 0.01 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 119 + QG1 VAL 119 OK 99 100 100 99 2.2-3.1 3.2=93, 3.0/3969=51, 3.6/807=32, ~3967=21...(11) HA VAL 119 - QG1 VAL 419 far 0 100 0 - 7.6-10.5 Violated in 1 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 2 out of 8 assignments used, quality = 0.92: HA ALA 116 + QG1 VAL 119 OK 90 98 95 96 1.6-3.8 3883=60, 1759/2.1=53, 624/807=28, 2136/2133=28...(11) HA ALA 115 + QG1 VAL 119 OK 24 81 40 75 2.9-4.5 3883=27, 586/8239=26, 5.4/3883=18, 584/1312=13...(9) HA ALA 116 - QG1 VAL 419 far 0 98 0 - 3.9-8.8 HA ALA 115 - QG1 VAL 419 far 0 81 0 - 5.0-9.7 HA LEU 89 - QG1 VAL 419 far 0 83 0 - 6.9-13.1 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 8.2-10.4 HA LEU 89 - QG1 VAL 119 far 0 83 0 - 8.8-11.0 HD2 PRO 98 - QG1 VAL 419 far 0 87 0 - 8.8-16.3 Violated in 1 structures by 0.01 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 116 + HB VAL 119 far 10 98 10 - 2.5-5.7 HA ALA 115 + HB VAL 119 far 0 81 0 - 4.6-7.0 HA ALA 116 + HB VAL 419 far 0 98 0 - 5.8-11.8 HA ALA 115 + HB VAL 419 far 0 81 0 - 6.6-12.9 HD2 PRO 98 + HB VAL 119 far 0 87 0 - 9.1-11.8 HA LEU 89 + HB VAL 419 far 0 83 0 - 9.8-17.9 Violated in 19 structures by 0.79 A. Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.95: H LEU 122 + HA VAL 119 OK 95 100 95 100 3.3-5.0 616=99, 3995/4006=71, 1324/4002=69, 592/621=66...(11) HE21 GLN 101 - HA VAL 419 poor 12 60 20 - 4.3-15.9 HE21 GLN 101 - HA VAL 119 far 11 60 18 - 4.0-11.1 Violated in 1 structures by 0.01 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.7-2.9 3.0=100 H VAL 119 - HA VAL 419 far 0 100 0 - 8.9-12.7 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 3.4-3.6 3.6=100 H ASP 120 - HA VAL 419 far 0 95 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 1 out of 8 assignments used, quality = 0.34: HE22 GLN 59 + HB VAL 419 OK 34 90 40 95 1.9-6.4 3976/2.1=65, 3972/2.1=50, 627/4.0=46, 628/4.4=41 HZ PHE 92 - HB VAL 119 far 2 99 3 - 4.5-9.2 HE22 GLN 59 - HB VAL 119 far 0 90 0 - 4.9-11.9 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 6.4-8.8 QD PHE 92 - HB VAL 119 far 0 83 0 - 6.5-8.9 HZ PHE 92 - HB VAL 419 far 0 99 0 - 7.1-12.3 QD PHE 92 - HB VAL 419 far 0 83 0 - 7.3-13.4 HE22 GLN 107 - HB VAL 419 far 0 100 0 - 9.4-16.7 Violated in 12 structures by 0.61 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.82: H VAL 119 + HB VAL 119 OK 82 100 83 99 2.3-3.6 1309=78, 1312/2.1=75, 3979/2.1=59, 599/4.3=37...(10) H VAL 119 - HB VAL 419 far 0 100 0 - 7.4-12.1 Violated in 4 structures by 0.04 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 4.48 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + HB VAL 119 OK 95 95 100 100 2.1-4.3 4.3=100 H ASP 120 - HB VAL 419 far 0 95 0 - 8.3-14.2 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 5 assignments used, quality = 0.98: H VAL 119 + QG1 VAL 119 OK 98 99 100 100 1.5-2.8 1312=96, 3967/2.1=49, 3.0/3958=46, 3979/2.1=44...(13) H VAL 119 - QG1 VAL 419 far 0 99 0 - 6.3-9.5 H GLN 91 - QG1 VAL 419 far 0 99 0 - 7.7-14.4 H GLY 128 - QG1 VAL 119 far 0 60 0 - 7.7-16.5 H GLN 91 - QG1 VAL 119 far 0 99 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.92: H ASP 120 + QG1 VAL 119 OK 92 95 98 100 1.7-3.8 807=94, 806/2.1=72, 599/3969=67, 3.6/3958=63...(13) H ASP 120 - QG1 VAL 419 far 0 95 0 - 7.3-11.2 H ALA 55 - QG1 VAL 419 far 0 100 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 4.22 A increased from 3.55 A): 2 out of 10 assignments used, quality = 0.92: HE22 GLN 59 + QG1 VAL 419 OK 85 99 88 99 1.5-5.1 3966/2.1=59, 3976/2.1=55, 627/1312=51, 8254/2139=38...(10) HZ PHE 92 + QG1 VAL 119 OK 44 92 55 87 2.9-6.2 182/3951=51, 183/3949=46, 170/2139=24, 3892/3959=17...(6) HE22 GLN 59 - QG1 VAL 119 poor 8 99 30 26 3.7-9.5 3353/3951=22, 3347/3949=5 H LEU 96 - QG1 VAL 119 far 5 63 8 - 4.1-7.7 QD PHE 92 - QG1 VAL 119 far 0 97 0 - 4.7-6.1 HZ PHE 92 - QG1 VAL 419 far 0 92 0 - 5.1-9.3 QD PHE 92 - QG1 VAL 419 far 0 97 0 - 5.1-10.0 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 5.6-7.5 H LEU 96 - QG1 VAL 419 far 0 63 0 - 6.1-11.2 HE22 GLN 107 - QG1 VAL 419 far 0 99 0 - 7.9-13.4 Violated in 0 structures by 0.00 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 92 + QG1 VAL 119 far 7 99 8 - 3.0-4.8 QE PHE 92 + QG1 VAL 419 far 0 99 0 - 4.9-8.6 Violated in 20 structures by 0.61 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.37 A increased from 4.11 A): 1 out of 2 assignments used, quality = 0.88: QE TYR 52 + QG2 VAL 419 OK 88 96 93 100 2.7-4.6 238=94, 3975/2.1=49, 48/1760=47, 230/2131=44...(8) QE TYR 52 - QG2 VAL 119 far 0 96 0 - 8.5-10.1 Violated in 3 structures by 0.04 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.45 A increased from 5.13 A): 1 out of 2 assignments used, quality = 0.91: QE TYR 52 + QG1 VAL 419 OK 91 96 95 100 4.1-5.3 3974/2.1=96, 240/1744=79, 230/2133=66, 239/3319=58...(6) QE TYR 52 - QG1 VAL 119 far 0 96 0 - 7.6-10.6 Violated in 3 structures by 0.04 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 4.97 A increased from 3.97 A): 1 out of 10 assignments used, quality = 0.94: HE22 GLN 59 + QG2 VAL 419 OK 94 99 95 100 1.9-5.0 3966/2.1=79, 627/3.9=60, 3972/2.1=56, 8254/2140=52...(10) HZ PHE 92 - QG2 VAL 119 poor 18 92 20 - 4.1-7.2 H LEU 96 - QG2 VAL 119 far 6 63 10 - 4.4-7.9 HE22 GLN 59 - QG2 VAL 119 far 0 99 0 - 5.2-9.6 QD PHE 92 - QG2 VAL 419 far 0 97 0 - 5.3-11.8 HZ PHE 92 - QG2 VAL 419 far 0 92 0 - 5.6-11.4 H LEU 96 - QG2 VAL 419 far 0 63 0 - 5.9-12.9 QD PHE 92 - QG2 VAL 119 far 0 97 0 - 6.1-7.6 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 6.6-8.4 HE22 GLN 107 - QG2 VAL 419 far 0 99 0 - 8.2-15.7 Violated in 1 structures by 0.00 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 92 + QG2 VAL 419 far 2 100 3 - 4.2-10.5 QE PHE 92 + QG2 VAL 119 far 0 100 0 - 4.6-6.2 QD PHE 50 + QG2 VAL 419 far 0 76 0 - 8.7-10.9 Violated in 19 structures by 1.03 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.94: H LEU 122 + QG2 VAL 119 OK 94 100 95 99 3.8-5.3 616/3.2=70, 594/806=62, 614/1761=57, 592/6.3=45...(9) HE21 GLN 101 - QG2 VAL 419 poor 19 60 50 62 1.4-12.9 58/238=58, 2163/2156=3, 4.5/3955=3, 1201/1754=2 HE21 GLN 101 - QG2 VAL 119 poor 15 60 25 - 4.0-9.4 HE21 GLN 64 - QG2 VAL 419 far 0 100 0 - 9.3-13.0 Violated in 4 structures by 0.03 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 1.7-3.7 1312/2.1=84, 3.9=82, 3967/2.1=74, 599/806=52...(14) H VAL 119 - QG2 VAL 419 far 0 100 0 - 7.4-10.7 H GLN 91 - QG2 VAL 419 far 0 89 0 - 8.9-16.4 Violated in 0 structures by 0.00 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.3-3.1 806=95, 3970/2.1=69, 3.0/1761=56, 599/3979=55...(13) H ALA 55 - QG2 VAL 419 far 0 100 0 - 7.5-10.7 H ASP 120 - QG2 VAL 419 far 0 95 0 - 8.4-11.1 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 2.6-2.9 2.5=100 HE21 GLN 101 - QA GLY 421 far 0 65 0 - 5.6-18.2 H LEU 122 - QA GLY 106 far 0 70 0 - 7.0-9.4 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 7.4-11.9 HE21 GLN 59 - QA GLY 421 far 0 57 0 - 7.5-12.0 H LEU 122 - QA GLY 406 far 0 70 0 - 7.8-22.5 HE21 GLN 101 - QA GLY 121 far 0 65 0 - 8.4-14.9 HE21 GLN 59 - QA GLY 106 far 0 33 0 - 9.6-19.3 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 11 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 0 99 0 - 4.2-8.3 H VAL 104 - QA GLY 421 far 0 99 0 - 4.7-19.1 H VAL 104 - QA GLY 106 far 0 69 0 - 4.9-5.6 H GLY 121 - QA GLY 406 far 0 69 0 - 6.2-21.5 H GLY 121 - QA GLY 106 far 0 69 0 - 7.4-10.6 H ALA 115 - QA GLY 106 far 0 43 0 - 8.5-10.8 H ALA 115 - QA GLY 406 far 0 43 0 - 9.0-14.5 H ALA 115 - QA GLY 121 far 0 71 0 - 9.1-10.7 H VAL 104 - QA GLY 406 far 0 69 0 - 9.4-17.0 H ALA 115 - QA GLY 421 far 0 71 0 - 9.4-14.8 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 3 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.8-2.9 2.9=100 HE21 GLN 101 - HA LEU 422 far 0 65 0 - 9.1-21.2 HE21 GLN 59 - HA LEU 422 far 0 57 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.77 A increased from 3.55 A): 1 out of 1 assignment used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.1-2.6 1326=86, 1327/1.8=66, 1324/3.0=57, 3995/3.1=48...(16) 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 = 0.99: H LEU 122 + HB3 LEU 122 OK 99 100 100 99 3.4-3.7 4.0=99 HE21 GLN 101 - HB3 LEU 422 far 0 85 0 - 8.3-19.9 H GLY 57 - HB3 LEU 422 far 0 73 0 - 9.2-16.7 HE21 GLN 59 - HB3 LEU 422 far 0 78 0 - 9.3-15.5 HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 9.9-15.4 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 4 assignments used, quality = 0.97: H LEU 122 + HG LEU 122 OK 97 100 98 100 2.2-3.5 1324=99, 1326/3.0=74, 3995/2.1=63, 1327/3.0=58...(15) HE21 GLN 59 - HG LEU 422 far 0 57 0 - 6.9-14.4 HE21 GLN 101 - HG LEU 422 far 0 65 0 - 7.2-18.9 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 8.1-14.1 Violated in 1 structures by 0.01 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.98 A increased from 4.20 A): 1 out of 2 assignments used, quality = 0.58: H ARG 123 + HG LEU 122 OK 58 60 98 100 2.1-5.0 593/1324=79, 5.4=78, 3992/2.1=76, 1881/3.0=65...(15) H LEU 118 - HG LEU 122 far 0 100 0 - 6.4-9.7 Violated in 1 structures by 0.03 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 + HG LEU 122 far 0 99 0 - 5.3-19.0 H GLY 128 + HG LEU 422 far 0 99 0 - 9.7-34.6 Violated in 20 structures by 7.44 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 4.37 A increased from 3.89 A): 1 out of 7 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 1.9-4.2 1324/2.1=92, 1326/3.1=86, 3995/2.1=79, 2.9/565=78...(17) HE21 GLN 101 - QD2 LEU 422 far 0 65 0 - 6.9-17.3 HE21 GLN 59 - QD2 LEU 422 far 0 57 0 - 7.0-13.7 H PHE 47 - QD2 LEU 386 far 0 78 0 - 7.1-16.4 HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 8.4-12.7 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 8.7-17.3 H PHE 47 - QD2 LEU 86 far 0 78 0 - 8.8-14.8 Violated in 1 structures by 0.00 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 5.00 A increased from 4.21 A): 1 out of 9 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 2.8-5.0 5.1=95, 3.6/565=82, 3989/2.1=77, 593/3991=68...(17) H ALA 43 - QD2 LEU 386 far 5 48 10 - 4.4-16.5 H GLN 82 - QD2 LEU 386 far 0 65 0 - 5.4-14.3 H GLN 82 - QD2 LEU 86 far 0 65 0 - 5.5-8.8 H LEU 118 - QD2 LEU 122 far 0 100 0 - 5.8-10.0 H ALA 43 - QD2 LEU 86 far 0 48 0 - 6.7-13.9 H LEU 118 - QD2 LEU 422 far 0 100 0 - 9.2-16.5 H GLU 114 - QD2 LEU 86 far 0 77 0 - 9.6-14.5 H GLU 114 - QD2 LEU 386 far 0 77 0 - 9.7-15.5 Violated in 1 structures by 0.00 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.89: H ARG 103 + QD1 LEU 122 OK 84 99 90 94 2.0-5.2 3560/4007=58, 3568/3543=45, 3566/3556=40, 235/4038=21...(7) H ILE 100 + QD1 LEU 122 OK 27 100 53 52 2.9-6.7 3.0/4005=51, 3495/431=2 H ARG 103 - QD1 LEU 422 far 0 99 0 - 8.6-16.6 H ILE 100 - QD1 LEU 422 far 0 100 0 - 9.9-15.4 Violated in 1 structures by 0.01 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 4.00 A increased from 3.37 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 1.6-4.1 1326/4014=83, 1324/2.1=81, 1329=67, 3991/2.1=60...(17) Violated in 1 structures by 0.00 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 GLY 128 + QD1 LEU 122 far 0 99 0 - 5.0-16.6 H ALA 115 + QD1 LEU 122 far 0 95 0 - 7.7-11.6 H GLY 128 + QD1 LEU 422 far 0 99 0 - 7.8-28.3 H ALA 115 + QD1 LEU 422 far 0 95 0 - 9.0-14.3 Violated in 20 structures by 3.97 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 4 assignments used, quality = 0.00: H LEU 68 + QD2 LEU 386 far 0 60 0 - 5.7-13.8 H SER 79 + QD2 LEU 86 far 0 100 0 - 6.2-10.5 H LEU 68 + QD2 LEU 86 far 0 60 0 - 6.7-12.8 H SER 79 + QD2 LEU 386 far 0 100 0 - 8.7-13.5 Violated in 20 structures by 2.77 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG12 ILE 100 - HB2 LEU 122 far 0 100 0 - 5.7-7.8 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 - HB3 LEU 122 far 0 81 0 - 3.2-6.8 HG LEU 96 - HB3 LEU 122 far 0 83 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.98: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 2.5-3.0 3.0=100 HB3 ARG 103 - HB3 LEU 122 far 7 65 10 - 3.2-5.9 HB3 GLU 125 - HB3 LEU 122 far 2 99 3 - 3.4-10.3 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 6.4-9.7 HB3 GLN 101 - HB3 LEU 422 far 0 99 0 - 7.5-23.3 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 8.4-12.0 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.2-2.7 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.24: HA VAL 119 + HG LEU 122 OK 24 100 25 97 3.4-5.8 4006/2.1=87, 616/1324=47, 1882/3.0=42, 7.0/4003=18 Violated in 14 structures by 1.02 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 5.23 A increased from 4.40 A): 1 out of 8 assignments used, quality = 0.69: QA GLY 121 + HG LEU 122 OK 69 78 88 100 3.3-5.9 2.5/1324=98, 3607=76, ~3995=67, ~1326=66...(16) QA GLY 127 - HG LEU 122 far 5 95 5 - 4.8-15.2 QA GLY 106 - HG LEU 122 far 0 100 0 - 5.5-9.7 HA GLN 105 - HG LEU 122 far 0 85 0 - 7.3-11.9 HA ALA 115 - HG LEU 122 far 0 87 0 - 7.4-12.0 HA GLN 105 - HG LEU 422 far 0 85 0 - 7.6-22.4 QA GLY 106 - HG LEU 422 far 0 100 0 - 8.5-22.4 QA GLY 127 - HG LEU 422 far 0 95 0 - 9.6-29.2 Violated in 3 structures by 0.04 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 118 + HG LEU 122 far 17 100 18 - 4.0-8.6 HA ARG 103 + HG LEU 122 far 14 96 15 - 2.6-7.4 HA2 GLY 57 + HG LEU 422 far 0 93 0 - 6.9-15.1 Violated in 9 structures by 0.66 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 4.28 A increased from 3.81 A): 2 out of 5 assignments used, quality = 0.75: HA ILE 100 + QD1 LEU 122 OK 67 96 88 80 1.6-4.3 3461/4007=29, 425=28, 3455/3543=21, 3549/4036=18...(8) QA GLY 121 + QD1 LEU 122 OK 25 78 33 100 2.4-5.5 2.5/3995=74, ~1324=52, 5.2/4014=49, ~3988=48...(17) HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.7-9.5 HA GLN 105 - QD1 LEU 422 far 0 71 0 - 6.5-17.3 QA GLY 121 - QD1 LEU 422 far 0 78 0 - 6.9-16.9 Violated in 0 structures by 0.00 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.35: HA VAL 119 + QD1 LEU 122 OK 35 100 43 83 1.9-5.2 4002/2.1=48, 616/3995=26, 1882/3.1=25, 3946=22...(7) Violated in 12 structures by 0.57 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.87: QD ARG 103 + QD1 LEU 122 OK 87 100 90 97 1.8-4.4 4008/2.1=57, 3.3/3543=39, 3.3/3556=34, 3560/3994=28...(13) HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 5.4-9.2 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 6.0-9.4 QD ARG 124 - QD1 LEU 422 far 0 87 0 - 8.2-22.9 QD ARG 103 - QD1 LEU 422 far 0 100 0 - 9.1-16.4 Violated in 3 structures by 0.03 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 4.51 A increased from 3.61 A): 1 out of 15 assignments used, quality = 0.98: QD ARG 103 + QD2 LEU 122 OK 98 100 100 98 1.9-4.5 4007/2.1=84, ~3543=33, ~3556=26, 2.5/4036=25...(12) HA LEU 73 - QD2 LEU 86 far 9 72 13 - 4.3-8.4 HA LEU 73 - QD2 LEU 386 far 0 72 0 - 4.9-10.7 HD2 ARG 70 - QD2 LEU 386 far 0 62 0 - 5.2-11.3 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 5.7-11.5 QD ARG 124 - QD2 LEU 122 far 0 71 0 - 5.8-9.3 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 5.9-10.9 HB2 PHE 47 - QD2 LEU 386 far 0 44 0 - 6.5-14.8 QD ARG 46 - QD2 LEU 386 far 0 75 0 - 7.3-16.7 HD2 ARG 108 - QD2 LEU 422 far 0 71 0 - 8.2-24.3 QD ARG 124 - QD2 LEU 422 far 0 71 0 - 8.6-23.8 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 8.7-16.9 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 9.0-13.2 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 9.2-14.3 QD ARG 103 - QD2 LEU 422 far 0 100 0 - 9.3-18.3 Violated in 0 structures by 0.00 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 10 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 1.9-2.4 3.1=100 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 4.3-9.7 HG12 ILE 100 - QD2 LEU 122 far 0 100 0 - 4.6-8.9 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 5.0-10.6 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 6.1-10.6 QG ARG 74 - QD2 LEU 386 far 0 73 0 - 7.6-11.5 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 8.3-12.6 QB ALA 63 - QD2 LEU 86 far 0 44 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 1 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 GLU 125 - QD2 LEU 122 far 2 100 3 - 2.5-8.9 HB3 ARG 103 - QD2 LEU 122 far 2 83 3 - 2.1-5.1 HB3 GLU 81 - QD2 LEU 386 far 0 78 0 - 3.4-13.7 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 4.1-8.8 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 5.2-10.3 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 5.4-10.8 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 6.1-11.3 HB3 PRO 112 - QD2 LEU 386 far 0 42 0 - 6.1-11.7 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 6.1-9.9 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.4-10.4 HB2 LEU 65 - QD2 LEU 386 far 0 73 0 - 6.8-10.6 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 6.8-10.8 HB3 GLN 101 - QD2 LEU 422 far 0 93 0 - 7.2-19.5 HB2 ARG 74 - QD2 LEU 386 far 0 66 0 - 8.2-12.0 QB ARG 46 - QD2 LEU 386 far 0 71 0 - 8.4-16.7 HB3 GLU 125 - QD2 LEU 422 far 0 100 0 - 8.4-23.9 HB3 GLU 113 - QD2 LEU 86 far 0 62 0 - 8.5-15.6 HB3 GLU 113 - QD2 LEU 386 far 0 62 0 - 9.4-15.9 HB2 LEU 93 - QD2 LEU 386 far 0 76 0 - 9.4-13.8 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 9.6-16.0 HG LEU 118 - QD2 LEU 422 far 0 100 0 - 9.7-16.8 HB3 GLU 113 - QD2 LEU 422 far 0 87 0 - 9.9-20.5 HB3 GLU 113 - QD2 LEU 122 far 0 87 0 - 10.0-16.5 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 3.35 A increased from 2.82 A): 1 out of 11 assignments used, quality = 0.96: HB2 LEU 122 + QD2 LEU 122 OK 96 96 100 100 2.1-3.2 3.1=100 HG2 ARG 103 - QD2 LEU 122 far 10 65 15 - 2.5-5.7 QB ARG 66 - QD2 LEU 386 far 2 78 3 - 2.9-9.1 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 4.9-9.9 HG2 GLN 91 - QD2 LEU 386 far 0 54 0 - 5.5-13.2 HB2 LYS 80 - QD2 LEU 386 far 0 69 0 - 5.9-15.9 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 5.9-11.8 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 7.3-11.6 HB3 PRO 109 - QD2 LEU 386 far 0 46 0 - 8.2-17.8 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 8.3-11.0 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 1 out of 4 assignments used, quality = 0.87: HB3 LEU 122 + QD1 LEU 122 OK 87 100 88 99 2.2-3.2 3.1=88, 1.8/4014=78, 1327/3995=24, ~565=18...(12) HG12 ILE 100 - QD1 LEU 122 far 0 99 0 - 3.9-7.0 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.6-9.5 HB2 LEU 96 - QD1 LEU 422 far 0 71 0 - 8.8-14.6 Violated in 3 structures by 0.02 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 6 assignments used, quality = 0.75: HB2 LEU 122 + QD1 LEU 122 OK 75 85 95 93 1.9-2.7 3.1=58, 1.8/4013=52, 1326/3995=23, 570/2.1=19...(12) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 5.7-9.3 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 8.6-13.3 HG LEU 96 - QD1 LEU 422 far 0 99 0 - 9.6-14.0 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 9.7-12.6 HB3 PRO 109 - QD1 LEU 422 far 0 85 0 - 9.9-16.0 Violated in 2 structures by 0.01 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 2 out of 12 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 24 65 55 66 1.8-4.1 1.8/3543=22, 3.3/4007=18, 3556=12, 4.0/3994=9...(11) HB VAL 104 - QD1 LEU 122 far 0 78 0 - 2.9-7.0 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 4.3-9.8 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 4.5-9.5 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.4-8.2 HB3 GLN 101 - QD1 LEU 422 far 0 99 0 - 5.6-17.2 HG LEU 118 - QD1 LEU 422 far 0 98 0 - 7.5-15.0 HB3 GLU 125 - QD1 LEU 422 far 0 99 0 - 7.9-22.5 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 8.6-14.4 HB2 LEU 93 - QD1 LEU 422 far 0 95 0 - 8.7-16.4 HB3 GLU 113 - QD1 LEU 422 far 0 71 0 - 8.8-18.9 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 5.1-9.3 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 7.2-13.0 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 3 assignments used, quality = 0.00: HB3 LEU 118 + HG LEU 122 far 0 76 0 - 4.4-9.0 QB ALA 102 + HG LEU 122 far 0 100 0 - 4.5-8.8 QB ALA 102 + HG LEU 422 far 0 100 0 - 5.7-20.7 Violated in 20 structures by 1.45 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 4.1-8.6 QQG VAL 104 - HG LEU 122 far 0 100 0 - 4.2-6.5 QQG VAL 104 - HG LEU 422 far 0 100 0 - 8.1-13.8 Violated in 0 structures by 0.00 A. Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 1.9-2.4 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.2-3.2 3.1=100 QD1 ILE 100 - HB3 LEU 122 far 0 89 0 - 4.9-8.4 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 5.1-7.2 QQG VAL 104 - HB3 LEU 422 far 0 98 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 5.48 A increased from 4.38 A): 3 out of 7 assignments used, quality = 0.90: QD2 LEU 122 + HA ARG 123 OK 62 99 63 100 2.3-6.2 3992/3.0=77, 564/5.4=65, 6.4=62, ~3989=55...(16) QD1 LEU 122 + HA ARG 123 OK 60 99 60 100 3.0-5.9 6.4=62, 4014/6.2=61, 4013/6.2=58, ~3992=56...(18) QG2 ILE 100 + HA ARG 123 OK 35 71 95 52 1.8-5.5 1675/6.4=17, 3555/3.7=15, 3554/1232=14, 1340/3.6=12 QD1 ILE 100 - HA ARG 123 poor 19 100 25 78 4.5-7.5 2729/1235=76, ~1302=5 QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.1-9.0 QQG VAL 104 - HA ARG 423 far 0 100 0 - 8.3-16.3 QD1 ILE 100 - HA ARG 423 far 0 100 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 6.1-9.2 HG3 ARG 103 - QD ARG 423 far 0 98 0 - 7.8-22.1 HB2 LEU 62 - QD ARG 423 far 0 100 0 - 8.6-16.2 HB2 LEU 62 - QD ARG 123 far 0 100 0 - 9.0-19.6 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 7 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.3 2.5=100 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 3.1-7.3 HB ILE 100 - QD ARG 123 far 0 97 0 - 3.7-6.0 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 5.7-8.3 HG2 ARG 103 - QD ARG 423 far 0 99 0 - 6.2-22.7 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 6.8-9.7 HB ILE 100 - QD ARG 423 far 0 97 0 - 7.8-17.1 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 11 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.9 2.3=100 HB3 GLN 101 - QD ARG 423 far 12 78 15 - 2.3-19.9 HB3 PRO 98 - QD ARG 423 far 5 90 5 - 1.9-23.9 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 4.2-13.6 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 5.8-9.0 HB VAL 104 - QD ARG 423 far 0 99 0 - 6.3-18.1 HB VAL 104 - QD ARG 123 far 0 99 0 - 6.3-9.7 HB2 GLU 53 - QD ARG 423 far 0 100 0 - 6.4-11.1 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 8.1-11.7 HB2 ARG 103 - QD ARG 423 far 0 76 0 - 8.1-21.0 HG LEU 93 - QD ARG 423 far 0 73 0 - 8.2-18.0 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 4.30 A increased from 3.62 A): 1 out of 2 assignments used, quality = 0.78: QG2 VAL 119 + QD ARG 123 OK 78 99 83 95 2.2-5.1 1756=74, 1761/4027=51, 806/4042=38, 3955/2.3=28 QG2 VAL 119 - QD ARG 423 far 0 99 0 - 8.8-11.3 Violated in 4 structures by 0.16 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 1 out of 8 assignments used, quality = 0.92: QD1 ILE 100 + QD ARG 123 OK 92 97 98 97 2.6-4.0 2729=97, ~3554=9, ~3555=7, ~625=6...(6) QD2 LEU 122 - QD ARG 123 poor 20 100 20 - 2.7-8.1 QD1 LEU 122 - QD ARG 123 poor 18 100 23 81 2.9-7.2 5.1/612=34, 6.4/1235=25, 4014/7.6=17, 4013/7.6=17...(9) QQG VAL 104 - QD ARG 423 far 0 100 0 - 4.8-13.8 QQG VAL 104 - QD ARG 123 far 0 100 0 - 5.1-7.2 QD1 ILE 100 - QD ARG 423 far 0 97 0 - 6.3-12.8 QD1 LEU 122 - QD ARG 423 far 0 100 0 - 7.6-16.8 QD2 LEU 122 - QD ARG 423 far 0 100 0 - 9.1-17.7 Violated in 0 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 4.07 A increased from 3.62 A): 1 out of 2 assignments used, quality = 0.97: HA ASP 120 + QD ARG 123 OK 97 98 100 98 1.9-4.0 4031/2.3=60, 4035/2.5=55, 4032/2.5=55, 1761/4025=43...(7) HA GLU 125 - QD ARG 123 far 0 89 0 - 5.5-9.7 Violated in 0 structures by 0.00 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 0 out of 8 assignments used, quality = 0.00: HG2 PRO 58 + QD ARG 423 far 2 100 3 - 3.7-8.9 QG GLU 54 + QD ARG 423 far 2 100 3 - 4.1-8.3 HG2 PRO 97 + QD ARG 123 far 2 81 3 - 3.7-7.2 HB VAL 119 + QD ARG 123 far 0 99 0 - 4.4-7.8 HB VAL 119 + QD ARG 423 far 0 99 0 - 8.6-15.3 HG2 PRO 58 + QD ARG 123 far 0 100 0 - 8.8-13.8 HG2 PRO 97 + QD ARG 423 far 0 81 0 - 8.9-18.1 HG3 GLU 114 + QD ARG 423 far 0 99 0 - 9.3-17.8 Violated in 19 structures by 0.42 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.9 2.3=100 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.96: HA ASP 120 + QB ARG 123 OK 96 100 98 99 1.6-4.0 4027/2.3=64, 4035/2.5=63, 4032/2.5=57, 610/1300=56...(7) HA GLU 125 - QB ARG 123 far 0 60 0 - 4.5-7.7 Violated in 1 structures by 0.03 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.60 A increased from 4.33 A): 1 out of 5 assignments used, quality = 0.97: HA ASP 120 + HG3 ARG 123 OK 97 100 98 100 1.8-4.5 4035/1.8=84, 4027/2.5=79, 4031/2.5=77, 610/4043=53...(6) HA ASP 120 - HG3 ARG 103 far 0 98 0 - 5.1-9.9 HA GLU 125 - HG3 ARG 103 far 0 72 0 - 5.6-14.9 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 7.1-9.7 HA GLU 125 - HG3 ARG 403 far 0 72 0 - 9.1-31.5 Violated in 1 structures by 0.01 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-3.4 1232=100, 4034/1.8=69, 1235/2.5=49, 3.0/4043=47...(13) HA LEU 122 - HG3 ARG 103 far 6 83 8 - 2.5-7.4 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 4.2-9.1 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 5.1-7.2 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 8.5-12.4 HA ARG 108 - HG3 ARG 403 far 0 91 0 - 8.9-23.4 Violated in 0 structures by 0.00 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.69 A increased from 3.47 A): 1 out of 11 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-3.8 3.7=96, 1232/1.8=83, 1235/2.5=53, 3.0/4044=52...(12) HA LEU 122 - HG2 ARG 103 far 4 80 5 - 2.7-8.6 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 4.6-10.6 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.1-7.3 HB2 SER 111 - HG LEU 86 far 0 71 0 - 7.5-15.2 HA PRO 75 - HG LEU 86 far 0 67 0 - 7.5-14.7 HA PRO 75 - HG LEU 386 far 0 67 0 - 7.6-18.3 HB2 SER 111 - HG LEU 386 far 0 71 0 - 7.8-16.2 HA ARG 108 - HG2 ARG 403 far 0 89 0 - 8.6-22.5 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 8.6-12.0 HA ARG 123 - HG2 ARG 403 far 0 96 0 - 9.6-26.7 Violated in 4 structures by 0.01 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 6 assignments used, quality = 0.99: HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 1.9-4.0 4031/2.5=71, 4032/1.8=69, 4027/2.5=66, 610/4044=47...(6) HA GLU 125 - HG2 ARG 103 far 0 54 0 - 5.7-16.4 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 5.7-10.9 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 6.5-9.9 HA GLU 125 - HG2 ARG 403 far 0 54 0 - 8.3-32.2 HA ASP 120 - HG2 ARG 403 far 0 96 0 - 8.7-24.2 Violated in 0 structures by 0.00 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.69 A increased from 3.28 A): 5 out of 14 assignments used, quality = 0.97: QD1 LEU 122 + HG3 ARG 103 OK 81 97 88 96 1.8-4.1 4007/2.5=57, 3543/2.9=40, 3556/2.9=34, ~4008=30...(11) QD2 LEU 122 + HG3 ARG 103 OK 63 96 75 88 1.9-4.8 4008/2.5=46, ~4007=34, ~3543=24, ~3556=19...(10) QG2 ILE 100 + HG3 ARG 123 OK 30 71 75 56 1.9-5.3 ~2729=25, ~4026=20, 3555/1.8=14, 4021/1232=6...(6) QG2 ILE 100 + HG3 ARG 103 OK 21 67 40 78 2.8-5.3 3.2/3549=40, ~3548=28, ~3455=20, ~3461=18...(7) QD2 LEU 122 + HG3 ARG 123 OK 20 99 28 73 2.5-7.6 5.1/4043=29, 6.4/1232=19, 1340/5.3=16, 564/6.9=15...(9) QD1 LEU 122 - HG3 ARG 123 far 17 99 18 - 1.9-7.7 QD1 ILE 100 - HG3 ARG 123 far 15 100 15 - 3.0-5.6 QQG VAL 104 - HG3 ARG 103 far 0 98 0 - 4.2-6.0 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 5.5-7.9 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 5.7-8.6 QQG VAL 104 - HG3 ARG 423 far 0 100 0 - 6.5-15.7 QD1 ILE 100 - HG3 ARG 423 far 0 100 0 - 7.4-15.1 QQG VAL 104 - HG3 ARG 403 far 0 98 0 - 7.5-12.9 QG2 ILE 100 - HG3 ARG 423 far 0 71 0 - 9.7-17.3 Violated in 0 structures by 0.00 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 13 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 LEU 122 - HG3 ARG 103 far 9 74 13 - 1.9-5.6 HB3 ARG 124 - HG3 ARG 103 far 3 61 5 - 2.3-13.5 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 3.1-7.6 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 3.3-7.4 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 4.0-6.7 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 5.2-7.9 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 5.3-10.8 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 6.6-10.8 HB3 ARG 124 - HG3 ARG 403 far 0 61 0 - 8.5-30.4 HG2 ARG 103 - HG3 ARG 423 far 0 99 0 - 9.2-26.2 HG2 ARG 123 - HG3 ARG 403 far 0 98 0 - 9.9-25.1 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 2 out of 20 assignments used, quality = 0.74: QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HG2 ARG 103 OK 21 97 25 88 1.9-4.7 4007/2.5=38, 3543/2.9=23, 3556/2.9=22, 3994/235=20...(12) QD2 LEU 122 - HG2 ARG 103 far 12 97 13 - 2.5-5.7 QD1 LEU 122 - HG2 ARG 123 far 5 100 5 - 2.0-7.0 QD2 LEU 122 - HG2 ARG 123 far 2 100 3 - 2.2-7.8 QQG VAL 104 - HG2 ARG 103 far 2 96 3 - 2.9-5.6 QD1 ILE 100 - HG2 ARG 123 far 0 97 0 - 3.2-5.4 QD2 LEU 86 - HG LEU 386 far 0 67 0 - 3.6-9.2 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 5.3-7.6 QQG VAL 104 - HG2 ARG 423 far 0 100 0 - 5.6-15.6 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 5.7-8.0 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 6.0-12.7 QQG VAL 104 - HG2 ARG 403 far 0 96 0 - 7.7-12.0 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 8.5-15.3 QD1 LEU 122 - HG2 ARG 423 far 0 100 0 - 9.1-19.1 QD1 ILE 100 - HG2 ARG 403 far 0 91 0 - 9.5-17.2 QG2 VAL 77 - HG LEU 386 far 0 75 0 - 9.8-13.8 QD1 LEU 122 - HG2 ARG 403 far 0 97 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.34 A): 0 out of 12 assignments used, quality = 0.00: QG2 ILE 100 + QB ARG 123 far 12 95 13 - 1.9-5.6 QD1 LEU 122 + QB ARG 123 far 4 87 5 - 3.1-6.2 QD2 LEU 122 + QB ARG 123 far 0 85 0 - 3.4-6.4 QD1 ILE 100 + QB ARG 123 far 0 99 0 - 4.1-6.1 QQG VAL 104 + QB ARG 423 far 0 92 0 - 5.7-14.6 QQG VAL 104 + QB ARG 123 far 0 92 0 - 6.1-7.8 QD1 ILE 100 + QB ARG 423 far 0 99 0 - 7.6-14.7 QD2 LEU 118 + QB ARG 123 far 0 63 0 - 8.0-10.1 QD2 LEU 118 + QB ARG 423 far 0 63 0 - 8.1-15.7 QD1 LEU 122 + QB ARG 423 far 0 87 0 - 8.2-18.6 QG2 ILE 100 + QB ARG 423 far 0 95 0 - 8.3-16.0 QD2 LEU 122 + QB ARG 423 far 0 85 0 - 9.2-19.5 Violated in 15 structures by 0.40 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.50 A increased from 5.27 A): 1 out of 2 assignments used, quality = 0.79: QE TYR 52 + QD ARG 423 OK 79 99 88 91 3.6-5.8 3485/2729=79, 3974/1756=58 QE TYR 52 - QD ARG 123 far 0 99 0 - 9.6-12.8 Violated in 4 structures by 0.02 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 1.9-4.6 4044/2.5=81, 4043/2.5=80, 612=75, 1300/2.3=75...(16) H LEU 118 - QD ARG 123 far 0 99 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.50 A increased from 5.34 A): 1 out of 2 assignments used, quality = 0.45: H ASP 120 + QD ARG 123 OK 45 100 45 100 4.1-6.2 3.0/4027=92, 806/4025=79, ~4031=62, ~4035=58...(7) H ALA 55 - QD ARG 423 far 2 97 3 - 5.5-10.0 Violated in 14 structures by 0.21 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.85: H ARG 123 + HG3 ARG 123 OK 85 92 93 100 2.0-4.5 1300/2.5=80, 4044/1.8=78, 3.0/1232=73, 5.0=52...(15) H ARG 123 - HG3 ARG 103 far 2 88 3 - 4.0-7.8 H LEU 118 - HG3 ARG 103 far 0 89 0 - 6.5-11.3 H LEU 118 - HG3 ARG 123 far 0 93 0 - 7.9-12.0 Violated in 3 structures by 0.03 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.87: H ARG 123 + HG2 ARG 123 OK 87 92 95 100 1.9-4.1 1300/2.5=78, 4043/1.8=73, 3.0/4034=64, 1301=52...(16) H ARG 123 - HG2 ARG 103 far 0 86 0 - 4.3-9.1 H LEU 118 - HG2 ARG 103 far 0 87 0 - 6.2-11.4 H LEU 118 - HG2 ARG 123 far 0 93 0 - 7.9-10.3 H LEU 118 - HG2 ARG 403 far 0 87 0 - 9.8-20.4 Violated in 3 structures by 0.02 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.1-2.8 3.4=100 H LEU 118 - QB ARG 123 far 0 76 0 - 7.8-9.8 H ALA 61 - QB ARG 423 far 0 81 0 - 9.1-16.1 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 2.0-3.0 3.0=100 QD ARG 103 - HB3 ARG 124 far 4 89 5 - 3.4-13.5 QD ARG 103 - HB3 ARG 424 far 0 89 0 - 6.1-28.3 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 3 assignments used, quality = 0.85: HB2 ARG 124 + QD ARG 124 OK 85 99 100 85 1.9-2.8 3.0=77, 3.0/1247=24, ~573=16 HB3 ARG 103 - QD ARG 124 far 0 71 0 - 6.6-13.4 HB3 ARG 103 - QD ARG 424 far 0 71 0 - 8.1-26.7 Violated in 3 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 3.09 A increased from 2.91 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-3.0 3.0=100 HG2 ARG 123 - QD ARG 124 far 0 78 0 - 4.5-9.0 HB ILE 100 - QD ARG 124 far 0 92 0 - 8.3-13.0 Violated in 1 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 2 assignments used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 ARG 108 - QD ARG 424 far 0 63 0 - 9.9-29.6 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 5 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 0 78 0 - 4.4-8.2 HB ILE 100 - QG ARG 124 far 0 92 0 - 6.4-12.5 HB ILE 100 - QG ARG 424 far 0 92 0 - 8.9-23.1 HB3 GLU 53 - QG ARG 424 far 0 98 0 - 9.8-18.8 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 4.7-12.1 HB3 ARG 103 - QG ARG 424 far 0 71 0 - 6.8-26.3 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.3-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 6.0-9.5 H VAL 104 - HA ARG 424 far 0 73 0 - 7.7-26.9 H VAL 104 - HA ARG 124 far 0 73 0 - 8.8-13.7 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 4 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-4.0 4.0=100 H ARG 124 - HB3 ARG 103 far 1 45 3 - 4.2-9.9 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.5-12.7 H ARG 124 - HB3 ARG 403 far 0 45 0 - 8.9-25.3 Violated in 0 structures by 0.00 A. Peak 4059 from c13no.peaks (8.00, 1.80, 31.47 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.50 A increased from 5.39 A): 1 out of 4 assignments used, quality = 0.58: QD2 LEU 96 + HB2 GLN 101 OK 58 72 80 100 2.7-6.0 2.1/4062=94, 4064/1.8=82, ~4065=72, 1752/3.0=72...(35) QD2 LEU 96 - HB2 GLN 401 far 4 72 5 - 5.5-12.6 QD2 LEU 96 - HB2 GLU 425 far 0 92 0 - 9.3-19.8 QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 9.5-15.8 Violated in 6 structures by 0.06 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 = 0.77: QD1 LEU 96 + HB2 GLN 101 OK 77 83 93 100 2.6-4.8 3331/3.0=80, 4065/1.8=74, 1140/1134=68, 4092/3.0=64...(33) QD1 LEU 96 - HB2 GLN 401 far 0 83 0 - 6.4-11.2 QD1 LEU 96 - HB2 GLU 425 far 0 100 0 - 8.7-21.4 Violated in 4 structures by 0.03 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 2 out of 19 assignments used, quality = 1.00: HB2 GLU 125 + HB3 GLU 125 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HB3 GLN 101 OK 68 68 100 100 1.8-1.8 1.8=100 HG3 GLN 101 - HB3 GLN 101 poor 19 64 30 - 2.2-3.0 QB GLU 99 - HB3 GLU 125 far 2 83 3 - 2.3-14.6 QB GLN 105 - HB3 GLU 425 far 0 60 0 - 2.8-27.0 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 3.7-7.0 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.1-6.2 HB3 PRO 58 - HB3 GLN 401 far 0 68 0 - 5.7-10.6 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 6.0-16.0 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.5-7.8 HB2 GLU 125 - HB3 GLN 401 far 0 70 0 - 7.7-28.4 HB2 GLN 101 - HB3 GLU 425 far 0 98 0 - 7.8-28.3 QG PRO 126 - HB3 GLN 401 far 0 72 0 - 8.2-27.4 QB GLU 99 - HB3 GLU 425 far 0 83 0 - 8.2-26.8 QB GLU 99 - HB3 GLN 401 far 0 53 0 - 9.0-17.5 HG3 GLN 101 - HB3 GLN 401 far 0 64 0 - 9.1-12.2 HG3 GLN 101 - HB3 GLU 425 far 0 95 0 - 9.3-27.0 HB2 GLN 101 - HB3 GLU 125 far 0 98 0 - 9.3-18.1 HG3 GLN 101 - HB3 GLU 125 far 0 95 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.50 A increased from 5.44 A): 1 out of 4 assignments used, quality = 0.40: QD2 LEU 96 + HB3 GLN 101 OK 40 61 65 100 3.1-6.6 2.1/4065=92, 4060/1.8=82, ~3506=74, ~4062=74...(32) QD2 LEU 96 - HB3 GLN 401 poor 14 61 23 - 5.0-12.5 QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 8.5-14.9 QD2 LEU 96 - HB3 GLU 425 far 0 92 0 - 8.7-18.9 Violated in 4 structures by 0.13 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.55: QD1 LEU 96 + HB3 GLN 101 OK 55 65 85 100 1.7-5.0 4062/1.8=80, 3331/3.0=79, 4092/3.0=70, 3503/3.0=69...(30) QD1 LEU 96 - HB3 GLN 401 far 0 65 0 - 5.6-10.9 QD1 LEU 96 - HB3 GLU 425 far 0 96 0 - 8.4-20.3 QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 9.2-14.0 Violated in 4 structures by 0.07 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.5-3.0 3.0=100 HA PRO 58 - HB3 GLN 401 far 0 61 0 - 6.5-12.0 HA PRO 58 - HB3 GLN 101 far 0 61 0 - 7.1-17.5 HA GLU 125 - HB3 GLN 401 far 0 71 0 - 8.3-28.8 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 15 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 2 69 3 - 2.4-8.0 HB2 ARG 74 - HG3 GLU 376 far 0 69 0 - 3.9-12.4 HG LEU 122 - QG GLU 125 far 0 100 0 - 4.9-11.3 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 5.3-13.6 HB3 ARG 103 - QG GLU 425 far 0 81 0 - 6.4-27.1 HB3 GLN 101 - QG GLU 425 far 0 95 0 - 7.0-26.1 HG LEU 118 - QG GLU 425 far 0 100 0 - 7.5-24.5 HB VAL 104 - QG GLU 425 far 0 63 0 - 7.6-24.4 HB3 GLU 113 - QG GLU 125 far 0 85 0 - 7.8-21.1 HB VAL 104 - QG GLU 125 far 0 63 0 - 7.9-15.6 HB3 GLU 113 - QG GLU 425 far 0 85 0 - 8.0-25.0 HG LEU 118 - QG GLU 125 far 0 100 0 - 8.1-17.1 HG LEU 122 - QG GLU 425 far 0 100 0 - 8.4-26.2 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 9.6-18.5 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 15 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QB GLU 99 - QG GLU 125 far 2 83 3 - 2.3-14.7 QB PRO 75 - HG3 GLU 376 far 1 56 3 - 2.6-12.2 QG PRO 126 - QG GLU 125 far 0 100 0 - 3.1-5.1 QB GLN 105 - QG GLU 425 far 0 60 0 - 3.3-25.7 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 3.8-7.2 HB2 GLU 41 - HG3 GLU 76 far 0 72 0 - 7.4-21.0 HB2 GLN 101 - QG GLU 425 far 0 98 0 - 7.9-27.4 QB GLU 99 - QG GLU 425 far 0 83 0 - 8.5-25.9 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 8.7-17.7 QG PRO 126 - QG GLU 425 far 0 100 0 - 8.8-28.5 HB2 GLU 41 - HG3 GLU 376 far 0 72 0 - 9.2-20.2 HG3 GLN 101 - QG GLU 425 far 0 95 0 - 9.4-25.7 HB3 PRO 58 - QG GLU 425 far 0 98 0 - 9.6-17.4 QB GLN 105 - QG GLU 125 far 0 60 0 - 9.9-17.5 Violated in 0 structures by 0.00 A. Peak 4069 from c13no.peaks (2.31, 1.94, 29.90 ppm; 2.63 A): 1 out of 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 0 50 0 - 5.3-8.8 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 6.1-16.1 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.8-7.8 QG GLU 125 - HB3 GLN 401 far 0 72 0 - 7.0-26.1 HG2 PRO 97 - HB3 GLN 401 far 0 50 0 - 8.3-17.9 QB GLN 107 - HB3 GLU 425 far 0 99 0 - 8.6-25.8 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 8.9-17.4 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 9.0-12.7 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 9.6-18.5 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 12 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.7 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 5.3-7.3 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 6.8-17.3 QB GLN 107 - HB2 GLU 425 far 0 99 0 - 7.3-26.4 QG GLU 125 - HB2 GLN 401 far 0 84 0 - 7.9-27.4 HG2 PRO 97 - HB2 GLN 401 far 0 59 0 - 8.4-18.5 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 8.7-17.7 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 8.7-18.7 HB2 PRO 126 - HB2 GLU 425 far 0 99 0 - 9.0-36.6 HB2 PRO 126 - HB2 GLN 401 far 0 83 0 - 9.2-31.8 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 9.6-13.3 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 2.1-3.2 3.9=100 H GLU 125 - HB3 GLN 401 far 0 72 0 - 6.6-28.4 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.7-4.1 3.9=100 H GLU 125 - HB2 GLN 401 far 0 77 0 - 6.2-28.0 H GLU 125 - HB2 GLN 101 far 0 77 0 - 9.6-17.2 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 11 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.2-3.6 4.0=91, 4074/1.8=82, 4.5/1214=44, ~4089=26...(19) H GLY 127 - HB3 GLU 125 far 2 89 3 - 3.5-7.6 H GLN 59 - HB3 GLN 101 far 0 58 0 - 5.6-17.6 H GLN 101 - HB3 GLU 125 far 0 73 0 - 7.4-15.6 H GLU 53 - HB3 GLN 101 far 0 44 0 - 8.2-20.7 H GLN 101 - HB3 GLU 425 far 0 73 0 - 8.6-27.2 H GLU 53 - HB3 GLN 401 far 0 44 0 - 8.7-14.2 H GLN 59 - HB3 GLU 425 far 0 89 0 - 8.8-20.1 H GLN 59 - HB3 GLN 401 far 0 58 0 - 8.8-12.2 H GLN 101 - HB3 GLN 401 far 0 46 0 - 9.2-14.8 H GLY 127 - HB3 GLU 425 far 0 89 0 - 9.3-35.5 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 10 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.1-2.9 1134=73, 4073/1.8=65, 4.5/1213=38, 4.9/437=25...(18) H GLY 127 - HB2 GLU 125 poor 18 89 20 - 2.1-7.9 H GLN 59 - HB2 GLN 101 far 0 69 0 - 6.8-18.1 H GLY 127 - HB2 GLU 425 far 0 89 0 - 7.6-36.6 H GLN 101 - HB2 GLU 125 far 0 73 0 - 8.1-17.1 H GLU 53 - HB2 GLN 101 far 0 53 0 - 8.4-20.9 H GLU 53 - HB2 GLN 401 far 0 53 0 - 9.0-13.0 H GLN 59 - HB2 GLU 425 far 0 89 0 - 9.1-21.0 H GLN 101 - HB2 GLU 425 far 0 73 0 - 9.4-28.1 H GLN 59 - HB2 GLN 401 far 0 69 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 HA PRO 109 - HB2 PRO 409 far 0 84 0 - 4.0-10.0 HA3 GLY 57 - HB3 PRO 426 far 0 78 0 - 6.5-21.4 Violated in 0 structures by 0.00 A. Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.96 A increased from 3.52 A): 1 out of 17 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-3.9 3.0=100 HA2 GLY 110 - HB2 PRO 409 far 5 97 5 - 2.2-10.7 HD3 PRO 112 - HB2 PRO 409 far 2 95 3 - 2.5-11.2 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 4.2-5.6 HA GLU 113 - HB2 PRO 409 far 0 86 0 - 4.3-12.4 QA GLY 128 - HB3 PRO 426 far 0 73 0 - 5.1-36.3 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 5.2-9.1 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.6-8.0 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 5.7-8.6 HA GLU 54 - HB3 PRO 426 far 0 89 0 - 6.1-21.4 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 6.4-23.9 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 6.9-9.2 HA VAL 104 - HB2 PRO 409 far 0 84 0 - 7.8-13.7 HD3 PRO 98 - HB3 PRO 426 far 0 81 0 - 8.1-33.8 HD3 PRO 58 - HB3 PRO 426 far 0 100 0 - 9.0-21.0 HA3 GLY 94 - HB2 PRO 109 far 0 64 0 - 9.1-17.3 QA GLY 128 - HB2 PRO 409 far 0 69 0 - 9.2-28.0 Violated in 0 structures by 0.00 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 6.0-12.4 HA LEU 93 - HB2 PRO 409 far 0 71 0 - 8.1-11.9 HA2 GLY 94 - HB2 PRO 109 far 0 59 0 - 9.0-16.7 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-3.6 3.6=100 HA3 GLY 57 - HD3 PRO 426 far 0 93 0 - 8.4-19.0 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 10 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA3 GLY 57 - HD3 PRO 98 far 8 85 10 - 3.1-24.1 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.3-5.5 HA PRO 126 - HD3 PRO 398 far 0 95 0 - 6.8-33.4 HB2 SER 79 - HD2 PRO 340 far 0 72 0 - 7.3-24.7 HA VAL 77 - HD2 PRO 340 far 0 68 0 - 7.7-20.0 HA SER 79 - HD2 PRO 340 far 0 72 0 - 8.3-25.6 HB2 SER 79 - HD2 PRO 40 far 0 72 0 - 9.3-23.6 HA3 GLY 57 - HD3 PRO 398 far 0 85 0 - 9.8-12.5 HA3 GLY 57 - HD2 PRO 426 far 0 93 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 HA3 GLY 57 - QG PRO 426 far 0 78 0 - 7.8-18.6 HA PRO 126 - QG PRO 426 far 0 99 0 - 9.6-33.4 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 = 0.84: HA GLU 125 + HD3 PRO 126 OK 84 100 100 84 2.1-2.9 4083/1.8=65, 3.8=48, 1453/2.2=10 HA ASP 120 - HD3 PRO 126 far 0 60 0 - 6.4-12.4 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 = 0.86: HA GLU 125 + HD2 PRO 126 OK 86 100 100 86 1.9-2.6 4082/1.8=69, 3.8=51, 1453/2.2=10 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 6.3-11.9 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 7.4-19.6 HA ASP 120 - HD3 PRO 398 far 0 52 0 - 7.5-25.0 HA PRO 58 - HD3 PRO 398 far 0 78 0 - 9.2-11.8 HA GLU 125 - HD3 PRO 398 far 0 94 0 - 9.4-32.8 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 4 assignments used, quality = 0.00: H GLN 105 + HB2 PRO 109 far 0 96 0 - 6.4-10.2 H GLN 105 + HB2 PRO 409 far 0 96 0 - 7.6-15.0 H GLN 105 + HB3 PRO 426 far 0 99 0 - 9.3-30.4 H GLU 60 + HB3 PRO 426 far 0 99 0 - 9.6-26.0 Violated in 20 structures by 3.81 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 58 - HG3 GLN 101 far 0 87 0 - 4.3-14.9 QG GLN 105 - HG3 GLN 101 far 0 71 0 - 4.6-8.7 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 5.0-8.4 HB2 PRO 58 - HG3 GLN 401 far 0 87 0 - 5.8-8.8 QG GLN 105 - HG3 GLN 401 far 0 71 0 - 7.5-13.1 HG2 GLN 101 - HG3 GLN 401 far 0 100 0 - 8.9-12.4 HG3 GLU 60 - HG3 GLN 101 far 0 81 0 - 9.1-21.5 HG2 GLU 114 - HG3 GLN 101 far 0 92 0 - 9.1-15.2 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 2.0-3.6 3.8=98, 2.9/4105=43, ~437=41, ~3511=40...(26) HA GLN 101 - HG3 GLN 401 far 0 100 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 2 out of 6 assignments used, quality = 0.88: HB2 LEU 96 + HG3 GLN 101 OK 85 87 98 100 1.6-4.5 4096/1.8=89, 3.1/4092=61, 1206/3.5=54, 3339/3.8=42...(29) HG12 ILE 100 + HG3 GLN 101 OK 23 92 28 91 2.4-5.9 1137/4105=40, 3468/4092=33, 7.1/4089=24, 1611/7.5=20...(12) HG12 ILE 100 - HG3 GLN 401 far 0 92 0 - 6.8-14.8 HB2 LEU 96 - HG3 GLN 401 far 0 87 0 - 6.9-10.7 HB3 LEU 122 - HG3 GLN 401 far 0 99 0 - 8.9-22.5 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 9.5-12.8 Violated in 1 structures by 0.01 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 102 + HG3 GLN 101 far 2 76 3 - 3.6-6.2 HB3 LEU 118 + HG3 GLN 101 far 0 100 0 - 7.8-11.2 HB3 LEU 118 + HG3 GLN 401 far 0 100 0 - 9.7-17.0 Violated in 19 structures by 1.31 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 1.4-3.8 3503/1.8=77, 3331/4089=61, 4065/3.0=58, 4062/3.0=58...(33) QD1 LEU 96 - HG3 GLN 401 far 0 93 0 - 5.0-9.6 Violated in 1 structures by 0.04 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.59 A increased from 4.08 A): 2 out of 15 assignments used, quality = 0.84: QQG VAL 104 + HG3 GLN 101 OK 74 83 90 100 3.3-5.1 3501/4089=72, 3517/3.0=61, 3596/1.8=54, 3591/4092=48...(14) HB3 LEU 96 + HG3 GLN 101 OK 39 63 63 100 1.7-5.8 ~4096=70, 3.1/4092=65, 1.8/4090=65, ~3503=45...(29) QD1 ILE 100 - HG3 GLN 101 far 12 96 13 - 3.2-6.4 QD1 ILE 100 - HG3 GLN 401 poor 9 96 35 26 3.7-13.7 1200/3.5=19, 1208/3.5=6, 3472/1747=2 QG2 ILE 100 - HG3 GLN 101 far 0 99 0 - 4.7-7.3 QG2 ILE 100 - HG3 GLN 401 far 0 99 0 - 5.2-15.1 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 6.1-9.4 HB3 LEU 96 - HG3 GLN 401 far 0 63 0 - 6.1-11.8 QD1 LEU 122 - HG3 GLN 401 far 0 76 0 - 6.7-16.1 QQG VAL 104 - HG3 GLN 401 far 0 83 0 - 6.8-10.1 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 6.8-10.5 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 7.2-11.5 QD2 LEU 122 - HG3 GLN 401 far 0 73 0 - 8.0-18.4 QD2 LEU 118 - HG3 GLN 401 far 0 76 0 - 8.3-12.6 QG1 VAL 88 - HG3 GLN 401 far 0 92 0 - 8.7-14.7 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.46: HA PRO 98 + HG3 GLN 101 OK 46 100 48 97 2.4-5.7 469/4105=49, 4095/1.8=48, 3433/3.8=40, 3437/5.5=33...(13) HA ALA 102 - HG3 GLN 101 far 2 71 3 - 3.3-6.6 HA GLU 99 - HG3 GLN 101 far 0 99 0 - 6.7-9.0 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 7.3-9.7 Violated in 12 structures by 0.53 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 4.71 A increased from 3.77 A): 2 out of 13 assignments used, quality = 0.87: HA PRO 98 + HG2 GLN 101 OK 80 100 80 100 2.1-5.0 4094/1.8=86, 469/4109=53, 4.5/3518=51, 3433/3.8=46...(13) HA ALA 102 + QG GLN 105 OK 37 43 88 99 1.8-5.3 1587/2.1=68, 513/1215=54, 497/2.3=51, 1588=43...(7) HA ALA 102 - HG2 GLN 101 poor 16 71 23 - 3.8-6.7 HA ARG 103 - QG GLN 105 far 2 43 5 - 4.7-7.6 HA PRO 98 - QG GLN 105 far 0 70 0 - 5.9-9.6 HA ARG 103 - QG GLN 405 far 0 43 0 - 6.0-17.8 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 6.8-8.9 HD2 PRO 112 - QG GLN 405 far 0 45 0 - 7.6-15.2 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 8.0-9.9 HA GLU 99 - QG GLN 105 far 0 69 0 - 8.2-11.2 HD2 PRO 112 - QG GLN 105 far 0 45 0 - 9.1-15.5 HA ALA 102 - QG GLN 405 far 0 43 0 - 9.5-14.7 HA GLU 99 - QG GLN 405 far 0 69 0 - 9.5-19.7 Violated in 0 structures by 0.00 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 1 out of 11 assignments used, quality = 0.30: HB2 LEU 96 + HG2 GLN 101 OK 30 71 43 100 1.9-5.7 3.1/3503=45, 4090/1.8=45, 1206/3.5=39, ~4092=30...(26) HG12 ILE 100 - HG2 GLN 101 far 2 99 3 - 3.4-6.5 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 5.8-10.3 HG12 ILE 100 - HG2 GLN 401 far 0 99 0 - 6.0-16.4 HB2 LEU 96 - HG2 GLN 401 far 0 71 0 - 6.3-12.2 HG12 ILE 100 - QG GLN 405 far 0 68 0 - 6.5-16.3 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 6.7-10.7 HB3 LEU 122 - QG GLN 405 far 0 71 0 - 6.8-21.9 HB2 LEU 96 - QG GLN 405 far 0 43 0 - 7.3-13.3 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 8.6-12.8 HB3 LEU 122 - HG2 GLN 401 far 0 100 0 - 8.8-23.3 Violated in 15 structures by 0.87 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 102 + QG GLN 105 far 7 46 15 - 3.3-6.2 HB3 LEU 118 + QG GLN 405 far 4 70 5 - 3.4-15.7 QB ALA 102 + HG2 GLN 101 far 0 76 0 - 4.1-6.2 HB3 LEU 118 + QG GLN 105 far 0 70 0 - 5.3-8.4 QB ALA 102 + QG GLN 405 far 0 46 0 - 8.3-13.8 HB3 LEU 118 + HG2 GLN 101 far 0 100 0 - 8.4-11.9 HB3 LEU 118 + HG2 GLN 401 far 0 100 0 - 9.3-17.8 Violated in 15 structures by 0.40 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 22 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 73 100 80 91 2.2-2.8 437=64, 1.8/3511=48, 1134/4109=14, ~4089=13...(9) HB2 GLU 125 - QG GLN 405 far 0 70 0 - 3.3-27.7 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 4.3-8.1 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 4.4-15.0 HG3 GLN 101 - QG GLN 105 far 0 70 0 - 4.6-8.7 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 5.4-7.9 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 5.6-15.3 QG PRO 126 - QG GLN 405 far 0 63 0 - 6.1-25.1 HB3 PRO 58 - HG2 GLN 401 far 0 85 0 - 6.2-9.5 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 6.9-8.7 HG3 GLN 101 - QG GLN 405 far 0 70 0 - 7.5-13.1 HB3 PRO 58 - QG GLN 405 far 0 53 0 - 8.3-12.7 QB GLU 99 - HG2 GLN 401 far 0 97 0 - 8.4-18.3 QB GLU 99 - QG GLN 405 far 0 66 0 - 8.5-18.5 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.6-11.3 HB3 PRO 97 - HG2 GLN 401 far 0 81 0 - 8.7-17.7 HB2 GLN 101 - HG2 GLN 401 far 0 100 0 - 8.7-14.0 HG3 GLN 101 - HG2 GLN 401 far 0 100 0 - 8.9-12.4 HB2 GLN 101 - QG GLN 405 far 0 71 0 - 9.3-15.0 HB2 GLU 125 - HG2 GLN 401 far 0 100 0 - 10.0-29.7 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 4099 from c13no.peaks (1.96, 2.05, 34.43 ppm; 3.19 A): 1 out of 15 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.2-3.0 3.0=100 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 4.0-7.5 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 4.7-8.5 QB ARG 123 - HG3 GLN 401 far 0 97 0 - 5.4-20.6 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 7.0-12.9 HB VAL 104 - HG3 GLN 401 far 0 100 0 - 8.2-15.3 HB2 GLU 53 - HG3 GLN 101 far 0 97 0 - 8.9-22.6 HB3 GLN 101 - HG3 GLN 401 far 0 96 0 - 9.1-12.2 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 9.1-12.5 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 9.2-13.0 HG LEU 122 - HG3 GLN 401 far 0 63 0 - 9.2-21.0 HG LEU 118 - HG3 GLN 401 far 0 63 0 - 9.2-16.9 HB3 GLU 125 - HG3 GLN 401 far 0 65 0 - 9.3-27.0 HB3 PRO 126 - HG3 GLN 401 far 0 85 0 - 9.4-28.2 HB3 GLU 125 - HG3 GLN 101 far 0 65 0 - 9.9-19.2 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 2.1-3.5 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 23 97 25 95 2.0-8.5 1229=93, 497/6.9=19, 7.2/4093=12 HE22 GLN 101 - HG3 GLN 401 far 0 99 0 - 6.3-11.0 HE22 GLN 105 - HG3 GLN 401 far 0 97 0 - 8.1-13.4 Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.50 A increased from 5.25 A): 2 out of 7 assignments used, quality = 0.79: H LEU 96 + HG3 GLN 101 OK 73 97 75 100 1.8-6.0 1188/4092=71, 1184=71, 462/4089=70, 3.8/4090=60...(13) HE22 GLN 59 + HG3 GLN 101 OK 23 97 38 64 3.0-15.7 3353/4092=30, 3521/4089=25, 3363/4090=13, 3362/3316=9...(6) QD PHE 92 - HG3 GLN 101 far 5 99 5 - 5.1-10.0 HE22 GLN 59 - HG3 GLN 401 far 0 97 0 - 6.7-10.9 QD PHE 92 - HG3 GLN 401 far 0 99 0 - 8.3-11.2 H LEU 96 - HG3 GLN 401 far 0 97 0 - 8.4-11.1 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.04 A): 0 out of 5 assignments used, quality = 0.00: H ILE 100 + HG3 GLN 101 poor 20 100 20 - 4.3-6.4 H ARG 103 + HG3 GLN 101 far 2 100 3 - 4.9-7.3 H ILE 100 + HG3 GLN 401 far 0 100 0 - 8.5-15.8 QE PHE 47 + HG3 GLN 101 far 0 97 0 - 9.6-17.0 QE PHE 47 + HG3 GLN 401 far 0 97 0 - 9.6-17.1 Violated in 16 structures by 0.38 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 10 assignments used, quality = 0.95: HE21 GLN 101 + HG3 GLN 101 OK 95 100 95 100 2.1-4.0 3.5=100 H ALA 95 - HG3 GLN 101 poor 17 97 23 80 3.2-7.7 447/3.5=39, 445/1184=34, 1113/4092=26, 7.2/4090=13...(7) HE21 GLN 59 - HG3 GLN 101 far 5 99 5 - 3.2-15.5 H GLY 57 - HG3 GLN 101 far 0 98 0 - 4.9-21.5 HE21 GLN 101 - HG3 GLN 401 far 0 100 0 - 5.3-10.6 H LEU 122 - HG3 GLN 401 far 0 83 0 - 6.4-21.4 H ALA 95 - HG3 GLN 401 far 0 97 0 - 7.2-11.1 HE21 GLN 59 - HG3 GLN 401 far 0 99 0 - 7.3-11.0 H LEU 122 - HG3 GLN 101 far 0 83 0 - 8.4-12.7 H GLY 57 - HG3 GLN 401 far 0 98 0 - 9.1-13.7 Violated in 2 structures by 0.01 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 5.25 A increased from 4.67 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HG3 GLN 101 OK 100 100 100 100 2.6-5.2 1213/3.0=96, 1214/3.0=95, 5.5=85, 3.6/4089=84...(16) H GLY 106 - HG3 GLN 101 far 0 96 0 - 7.3-10.3 Violated in 1 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.58 A increased from 4.07 A): 1 out of 7 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.7-4.4 1134/3.0=90, 4.9=83, 1135/3.0=82, 2.9/4089=79...(21) H GLN 59 - HG3 GLN 101 far 10 96 10 - 4.4-16.5 H ALA 116 - HG3 GLN 401 far 0 100 0 - 7.0-13.9 H ALA 116 - HG3 GLN 101 far 0 100 0 - 7.8-10.8 H GLN 59 - HG3 GLN 401 far 0 96 0 - 8.3-10.5 H GLN 101 - HG3 GLN 401 far 0 100 0 - 8.7-13.8 H LEU 89 - HG3 GLN 401 far 0 99 0 - 9.6-19.9 Violated in 1 structures by 0.00 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 2 out of 8 assignments used, quality = 0.94: HE22 GLN 101 + HG2 GLN 101 OK 82 99 83 100 2.1-4.1 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.5 2.3=100 HE22 GLN 105 - HG2 GLN 101 far 5 97 5 - 2.9-8.9 HE22 GLN 101 - QG GLN 105 far 3 68 5 - 3.4-8.3 HE22 GLN 101 - QG GLN 405 far 0 68 0 - 7.0-11.2 HE22 GLN 105 - QG GLN 405 far 0 65 0 - 7.2-11.2 HE22 GLN 101 - HG2 GLN 401 far 0 99 0 - 7.5-10.5 HE22 GLN 105 - HG2 GLN 401 far 0 97 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 4.01 A increased from 3.56 A): 1 out of 19 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-4.1 3.5=100 HE21 GLN 101 - QG GLN 105 far 12 70 18 - 3.2-8.1 H GLY 57 - HG2 GLN 101 far 7 98 8 - 3.7-21.9 H ALA 95 - HG2 GLN 101 far 5 97 5 - 3.8-8.2 H LEU 122 - QG GLN 405 far 4 52 8 - 4.0-20.4 HE21 GLN 59 - HG2 GLN 101 far 0 99 0 - 4.5-16.4 H ALA 95 - QG GLN 105 far 0 65 0 - 4.8-12.8 HE21 GLN 59 - QG GLN 105 far 0 68 0 - 5.4-15.7 HE21 GLN 101 - HG2 GLN 401 far 0 100 0 - 6.5-10.4 HE21 GLN 101 - QG GLN 405 far 0 70 0 - 7.0-11.2 HE21 GLN 59 - HG2 GLN 401 far 0 99 0 - 7.2-11.9 H LEU 122 - HG2 GLN 401 far 0 83 0 - 7.2-21.9 HE21 GLN 59 - QG GLN 405 far 0 68 0 - 8.2-12.1 H ALA 95 - HG2 GLN 401 far 0 97 0 - 8.8-11.6 H LEU 122 - QG GLN 105 far 0 52 0 - 9.1-11.8 H ALA 95 - QG GLN 405 far 0 65 0 - 9.2-12.7 H GLY 57 - QG GLN 105 far 0 67 0 - 9.2-21.7 H GLY 57 - HG2 GLN 401 far 0 98 0 - 9.9-14.0 H LEU 122 - HG2 GLN 101 far 0 83 0 - 9.9-13.1 Violated in 3 structures by 0.01 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.91 A increased from 4.37 A): 2 out of 6 assignments used, quality = 0.93: H ALA 102 + HG2 GLN 101 OK 80 100 80 100 3.5-5.2 1213/3.0=92, 1214/3.0=90, 4104/1.8=72, 5.5=70...(12) H GLY 106 + QG GLN 105 OK 63 63 100 100 3.3-4.9 4.7=100 H ALA 102 - QG GLN 105 poor 14 70 20 - 3.5-6.8 H GLY 106 - QG GLN 405 far 0 63 0 - 7.0-15.3 H GLY 106 - HG2 GLN 101 far 0 96 0 - 7.3-10.8 H ALA 102 - QG GLN 405 far 0 70 0 - 8.9-15.8 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 4.77 A increased from 3.81 A): 1 out of 16 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 3.0-4.7 4.9=94, 1134/3.0=93, 1135/3.0=86, 4105/1.8=83...(22) H ALA 116 - QG GLN 405 far 5 70 8 - 4.5-13.0 H GLN 59 - HG2 GLN 101 far 0 96 0 - 4.9-16.6 H GLN 101 - QG GLN 105 far 0 70 0 - 5.5-8.8 H GLY 127 - QG GLN 405 far 0 63 0 - 5.8-27.5 H GLN 59 - QG GLN 105 far 0 63 0 - 6.2-16.2 H ALA 116 - QG GLN 105 far 0 70 0 - 6.7-10.3 H GLN 101 - QG GLN 405 far 0 70 0 - 7.4-16.0 H ALA 116 - HG2 GLN 401 far 0 100 0 - 7.5-14.6 H LEU 89 - QG GLN 405 far 0 69 0 - 7.8-18.2 H GLN 101 - HG2 GLN 401 far 0 100 0 - 7.9-15.3 H ALA 116 - HG2 GLN 101 far 0 100 0 - 8.2-11.2 H GLN 59 - HG2 GLN 401 far 0 96 0 - 8.7-11.1 H LEU 89 - QG GLN 105 far 0 69 0 - 9.3-15.8 H GLY 127 - QG GLN 105 far 0 63 0 - 9.5-22.4 H LEU 89 - HG2 GLN 401 far 0 99 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 QE TYR 52 - QD TYR 352 far 0 93 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 1 out of 12 assignments used, quality = 0.99: HD2 PRO 97 + QD TYR 352 OK 99 100 100 99 1.6-2.9 1.8/241=55, 2.3/243=45, 3423/2.2=29, ~228=27...(17) HD3 PRO 58 - QD TYR 52 poor 20 100 20 - 2.2-5.0 HA GLU 54 - QD TYR 52 far 0 97 0 - 3.8-5.2 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 5.6-17.5 HD3 PRO 58 - QD TYR 352 far 0 100 0 - 5.7-11.8 HD3 PRO 98 - QD TYR 352 far 0 92 0 - 6.2-7.5 HD2 PRO 97 - QD TYR 52 far 0 100 0 - 7.8-12.4 QA GLY 128 - QD TYR 352 far 0 87 0 - 7.9-21.3 HA GLU 54 - QD TYR 352 far 0 97 0 - 8.8-14.8 HA GLU 113 - QD TYR 352 far 0 78 0 - 9.5-13.0 HA ARG 48 - QD TYR 352 far 0 93 0 - 9.7-15.5 HA ARG 48 - QD TYR 52 far 0 93 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 3.46 A increased from 2.92 A): 1 out of 5 assignments used, quality = 0.98: HA TYR 52 + QD TYR 52 OK 98 100 100 98 3.0-3.3 3.7=79, 2073/61=49, 2.9/62=39, 2068/2.2=32...(10) HD2 PRO 58 - QD TYR 52 far 17 98 18 - 2.4-5.2 HD2 PRO 58 - QD TYR 352 far 0 98 0 - 6.1-12.5 HA TYR 52 - QD TYR 352 far 0 100 0 - 8.0-11.0 HA ALA 63 - QD TYR 352 far 0 100 0 - 8.8-17.4 Violated in 0 structures by 0.00 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.93: HA PRO 58 + QD TYR 52 OK 93 96 100 98 2.1-3.1 46/2.2=80, ~230=40, 2.3/245=37, 3.6/2161=32...(8) HA PRO 58 - QD TYR 352 far 0 96 0 - 6.8-10.0 Violated in 0 structures by 0.00 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 0 out of 8 assignments used, quality = 0.00: HA THR 56 + QD TYR 352 far 5 95 5 - 3.7-16.9 HB THR 56 + QD TYR 52 far 0 73 0 - 3.8-7.5 HA THR 56 + QD TYR 52 far 0 95 0 - 5.7-7.7 HB THR 56 + QD TYR 352 far 0 73 0 - 5.8-16.7 HA ALA 55 + QD TYR 352 far 0 95 0 - 6.1-18.3 HA ALA 55 + QD TYR 52 far 0 95 0 - 7.3-8.0 HA ALA 117 + QD TYR 352 far 0 71 0 - 8.7-11.9 HA ALA 117 + QD TYR 52 far 0 71 0 - 9.0-15.8 Violated in 20 structures by 1.53 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.38: HA PRO 58 + QE TYR 52 OK 38 99 40 96 2.5-4.5 2.3/230=52, 42/2.2=51, 3.6/48=41, 3.6/2160=23...(10) HA PRO 58 - QE TYR 352 far 0 99 0 - 8.0-10.4 Violated in 16 structures by 0.41 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 0 out of 8 assignments used, quality = 0.00: HB THR 56 + QE TYR 52 far 0 73 0 - 4.6-7.5 HA THR 56 + QE TYR 352 far 0 95 0 - 5.2-16.9 HA THR 56 + QE TYR 52 far 0 95 0 - 5.8-7.3 HA ALA 55 + QE TYR 352 far 0 95 0 - 6.2-17.7 HA ALA 55 + QE TYR 52 far 0 95 0 - 6.2-6.9 HA ALA 117 + QE TYR 352 far 0 71 0 - 7.0-11.3 HB THR 56 + QE TYR 352 far 0 73 0 - 7.5-16.6 HA ALA 117 + QE TYR 52 far 0 71 0 - 8.3-15.3 Violated in 20 structures by 1.48 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.90: HD2 PRO 58 + QE TYR 52 OK 90 92 100 97 1.3-3.4 3.0/230=48, 3.6/46=47, 1760/8189=30, 1.8/2160=29...(12) HA TYR 52 - QE TYR 52 far 0 100 0 - 4.7-5.0 HD2 PRO 58 - QE TYR 352 far 0 92 0 - 6.5-12.0 HA ALA 102 - QE TYR 52 far 0 68 0 - 8.1-20.0 HA TYR 52 - QE TYR 352 far 0 100 0 - 9.8-11.3 Violated in 1 structures by 0.00 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 3 out of 12 assignments used, quality = 0.99: HA GLU 54 + QE TYR 52 OK 87 99 95 92 1.9-3.6 2183=55, 101/2190=34, 2184/2.2=24, 2.5/2193=23...(10) HD2 PRO 97 + QE TYR 352 OK 81 99 83 99 2.0-3.3 40/2.2=57, 1.8/228=37, 2.3/231=35, ~241=29...(17) HD3 PRO 58 + QE TYR 52 OK 68 97 73 97 1.3-3.6 1.8/48=56, 3.0/230=37, 3.6/46=36, 2156/8189=24...(14) HD3 PRO 98 - QE TYR 52 far 0 97 0 - 4.1-18.5 HD3 PRO 58 - QE TYR 352 far 0 97 0 - 5.8-11.0 QA GLY 128 - QE TYR 352 far 0 95 0 - 6.3-19.5 HD2 PRO 97 - QE TYR 52 far 0 99 0 - 6.9-13.5 HD3 PRO 98 - QE TYR 352 far 0 97 0 - 6.9-8.1 HA VAL 104 - QE TYR 352 far 0 63 0 - 8.4-11.1 HA GLU 54 - QE TYR 352 far 0 99 0 - 9.4-14.5 HA GLU 113 - QE TYR 352 far 0 65 0 - 9.7-13.3 HA GLU 113 - QE TYR 52 far 0 65 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 0 out of 3 assignments used, quality = 0.00: HA TRP 72 + HD1 TRP 72 far 0 85 0 - 4.3-5.0 HA TRP 72 + HD1 TRP 372 far 0 85 0 - 5.7-13.5 HA ASP 37 + HD1 TRP 72 far 0 65 0 - 9.2-15.3 Violated in 20 structures by 1.62 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 40 + HD1 TRP 72 far 17 99 18 - 2.5-6.6 HA PRO 40 + HD1 TRP 372 far 0 99 0 - 8.2-15.7 Violated in 18 structures by 1.18 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 7 assignments used, quality = 0.79: HA GLU 41 + HD1 TRP 72 OK 79 99 95 84 2.4-4.1 160/54=51, 5.1/1567=41, 650/648=30, 7.5/223=22 HA LEU 87 - HD1 TRP 372 far 6 76 8 - 2.7-13.7 HA LEU 87 - HD1 TRP 72 far 0 76 0 - 6.8-10.8 HA GLU 41 - HD1 TRP 372 far 0 99 0 - 7.6-13.8 HB2 SER 79 - HD1 TRP 372 far 0 65 0 - 8.1-19.7 HB2 SER 79 - HD1 TRP 72 far 0 65 0 - 9.5-18.8 HA SER 79 - HD1 TRP 372 far 0 65 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 9 assignments used, quality = 0.00: HA LEU 68 + HD1 TRP 72 far 13 73 18 - 3.3-8.4 HA ALA 43 + HD1 TRP 72 far 7 100 8 - 4.1-7.1 HA LEU 68 + HD1 TRP 372 far 7 73 10 - 3.3-14.3 HA ALA 43 + HD1 TRP 372 far 2 100 3 - 4.3-16.2 HA ALA 42 + HD1 TRP 72 far 0 90 0 - 6.0-8.0 HA2 GLY 39 + HD1 TRP 72 far 0 85 0 - 6.9-9.2 HA GLU 90 + HD1 TRP 372 far 0 99 0 - 7.4-18.3 HA GLU 90 + HD1 TRP 72 far 0 99 0 - 8.5-17.5 HA ALA 42 + HD1 TRP 372 far 0 90 0 - 8.8-16.3 Violated in 8 structures by 0.39 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.65 A increased from 4.13 A): 1 out of 2 assignments used, quality = 0.73: H ARG 44 + HD1 TRP 72 OK 73 87 85 99 2.6-4.9 647=83, 716/1651=69, 3.8/226=62, 160/52=54...(6) H ARG 44 - HD1 TRP 372 far 0 87 0 - 4.8-13.3 Violated in 3 structures by 0.10 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 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 4 assignments used, quality = 0.00: H ILE 100 + QE TYR 352 far 0 81 0 - 5.1-6.2 H ILE 100 + QE TYR 52 far 0 81 0 - 8.0-16.2 H ARG 103 + QE TYR 352 far 0 90 0 - 8.6-9.9 H ARG 103 + QE TYR 52 far 0 90 0 - 9.6-18.7 Violated in 20 structures by 1.54 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 6 assignments used, quality = 0.00: H GLY 94 + QE TYR 52 far 0 60 0 - 5.1-14.9 H GLY 94 + QE TYR 352 far 0 60 0 - 6.9-10.1 H ALA 117 + QE TYR 352 far 0 93 0 - 8.3-11.2 H HIS 51 + QE TYR 52 far 0 81 0 - 8.7-9.3 H ALA 117 + QE TYR 52 far 0 93 0 - 8.7-14.0 H ALA 63 + QE TYR 352 far 0 87 0 - 8.9-16.2 Violated in 20 structures by 2.36 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 poor 8 63 48 28 2.1-14.1 1200/8114=9, 1202/3346=8, 3978/8189=8, 2163/2160=3 HE21 GLN 101 - QE TYR 352 far 0 63 0 - 5.6-10.8 H LEU 122 - QE TYR 352 far 0 100 0 - 8.1-10.1 HE21 GLN 64 - QE TYR 352 far 0 100 0 - 8.6-17.7 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 9.2-11.1 Violated in 13 structures by 1.45 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A): 2 out of 3 assignments used, quality = 0.88: H GLU 54 + QE TYR 52 OK 76 87 90 97 2.6-4.2 3.0/2183=65, 4.4/2190=44, 3.3/2193=41, ~2184=29...(10) H GLU 53 + QE TYR 52 OK 51 99 53 99 3.7-4.4 61/2.2=81, 2073/2068=41, 2093/2087=34, 5.6/2183=31...(10) H GLU 53 - QE TYR 352 far 0 99 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 + QD TYR 52 far 0 93 0 - 3.8-6.2 QE PHE 50 + QD TYR 352 far 0 93 0 - 6.0-9.6 Violated in 20 structures by 1.53 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.95: H GLU 53 + QD TYR 52 OK 95 99 100 96 2.8-3.4 2073/41=52, 150=51, 2093/2088=34, 4.6/62=28...(9) H GLU 54 - QD TYR 52 poor 17 87 20 - 3.0-4.6 H GLU 53 - QD TYR 352 far 0 99 0 - 7.4-12.6 H GLU 54 - QD TYR 352 far 0 87 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 4.40 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.89: H TYR 52 + QD TYR 52 OK 89 89 100 100 3.8-4.2 4.5=91, 791/2.1=84, 2.9/41=80, 4.6/61=53...(12) H TYR 52 - QD TYR 352 far 0 89 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 0 out of 7 assignments used, quality = 0.00: H THR 56 + QD TYR 52 far 0 99 0 - 4.9-6.1 H THR 56 + QD TYR 352 far 0 99 0 - 6.0-16.1 H HIS 51 + QD TYR 52 far 0 100 0 - 6.8-7.4 H ALA 63 + QD TYR 352 far 0 100 0 - 7.2-15.4 H HIS 51 + QD TYR 352 far 0 100 0 - 8.7-12.7 H GLU 90 + QD TYR 52 far 0 73 0 - 9.1-17.0 H ALA 63 + QD TYR 52 far 0 100 0 - 9.6-10.9 Violated in 20 structures by 0.94 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 5.45 A increased from 4.36 A): 1 out of 4 assignments used, quality = 0.74: HA GLU 53 + HE1 HIS 51 OK 74 78 95 99 2.9-5.6 3.3/258=89, 3.0/259=73, 3.0/260=72 HA THR 56 - HE1 HIS 51 far 0 100 0 - 7.4-10.1 HA THR 56 - HE1 HIS 351 far 0 100 0 - 8.4-22.4 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 8.5-10.3 Violated in 2 structures by 0.01 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: H ARG 48 + HD2 HIS 351 far 0 100 0 - 8.3-18.5 H ARG 48 + HD2 HIS 51 far 0 100 0 - 9.1-10.9 Violated in 20 structures by 5.32 A. Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.07 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 53 + HD2 HIS 51 far 0 100 0 - 6.0-7.9 HA GLU 60 + HD2 HIS 351 far 0 93 0 - 6.4-18.9 HA THR 56 + HD2 HIS 51 far 0 90 0 - 7.2-12.2 HA GLU 60 + HD2 HIS 51 far 0 93 0 - 8.8-12.6 HA THR 56 + HD2 HIS 351 far 0 90 0 - 8.8-20.9 HA2 GLY 57 + HD2 HIS 51 far 0 60 0 - 9.4-12.1 HA GLU 67 + HD2 HIS 351 far 0 71 0 - 9.9-21.2 Violated in 20 structures by 2.29 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.88: HA PHE 50 + HD2 HIS 51 OK 88 96 100 92 3.2-4.3 796/320=56, 2038/4.0=46, 2041/4.0=36, 2028=34...(6) HA TYR 52 - HD2 HIS 51 far 0 63 0 - 4.9-6.5 HA GLN 64 - HD2 HIS 351 far 0 98 0 - 6.7-19.7 HA PHE 50 - HD2 HIS 351 far 0 96 0 - 7.0-12.8 HA ALA 63 - HD2 HIS 351 far 0 63 0 - 8.9-21.1 HA TYR 52 - HD2 HIS 351 far 0 63 0 - 9.5-14.3 Violated in 1 structures by 0.00 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 6 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 - QE PHE 350 far 9 89 10 - 2.1-7.9 QD PHE 50 - QE PHE 350 far 7 99 8 - 2.7-6.6 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 3.5-5.9 QE PHE 92 - QE PHE 50 far 0 89 0 - 5.3-10.0 HD2 HIS 51 - QE PHE 350 far 0 100 0 - 7.6-11.6 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 4 assignments used, quality = 0.87: HA ALA 61 + QE PHE 50 OK 87 100 90 97 1.4-3.7 2.1/266=75, 2258=57, ~277=38, ~1666=27...(6) HA ALA 61 - QE PHE 350 poor 12 100 35 35 2.7-8.9 5.4/8131=18, 2258=11, 3.6/78=5, ~869=2...(6) HB THR 56 - QE PHE 50 far 3 65 5 - 3.0-7.0 HB THR 56 - QE PHE 350 far 0 65 0 - 7.9-13.0 Violated in 3 structures by 0.01 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 4.57 A increased from 3.66 A): 2 out of 8 assignments used, quality = 0.90: HA TYR 52 + QE PHE 50 OK 70 78 90 100 2.3-4.8 2.5/262=79, 2071=76, 2084/265=46, 3.6/797=45...(9) HA PHE 50 + QE PHE 50 OK 65 87 78 97 4.1-4.9 81/2.2=75, 5.6=53, 3.6/76=49, 8.1/2065=16...(7) HA ALA 63 - QE PHE 350 far 2 78 3 - 4.7-13.3 HA GLN 64 - QE PHE 350 far 0 100 0 - 5.6-12.7 HA GLN 64 - QE PHE 50 far 0 100 0 - 5.7-8.1 HA TYR 52 - QE PHE 350 far 0 78 0 - 5.7-9.5 HA PHE 50 - QE PHE 350 far 0 87 0 - 5.8-9.9 HA ALA 63 - QE PHE 50 far 0 78 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 QE PHE 50 - QD PHE 350 far 0 98 0 - 2.7-6.6 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.91: H HIS 51 + QD PHE 50 OK 91 95 100 97 1.6-3.1 796/81=65, 4.5=60, 781/2.5=50, 784/6.4=19...(8) H ALA 63 - QD PHE 350 poor 9 90 43 24 2.5-12.2 4.6/80=11, 2018/2.5=4, 2024/2.5=4, 6.6/275=3...(6) H HIS 51 - QD PHE 350 far 0 95 0 - 4.2-9.3 H ALA 63 - QD PHE 50 far 0 90 0 - 4.7-8.5 H THR 56 - QD PHE 50 far 0 100 0 - 7.5-9.6 H THR 56 - QD PHE 350 far 0 100 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 1 out of 9 assignments used, quality = 0.70: H HIS 51 + QE PHE 50 OK 70 81 93 93 3.3-4.5 781/4.4=38, 796/5.6=34, 142/2.2=33, 6.1/262=32...(8) H GLY 94 - QE PHE 50 poor 10 60 35 46 3.6-12.3 435/84=32, 1725/8164=13, 5.8/267=8 H ALA 63 - QE PHE 50 far 7 87 8 - 4.3-7.3 H ALA 63 - QE PHE 350 lone 6 87 45 16 2.7-11.5 4.6/78=6, 7.0/3663=4, 2018/4.4=3, 2024/4.4=2 H HIS 51 - QE PHE 350 far 0 81 0 - 5.4-10.9 H GLY 94 - QE PHE 350 far 0 60 0 - 6.1-8.7 H GLU 90 - QE PHE 50 far 0 100 0 - 7.2-14.3 H GLU 90 - QE PHE 350 far 0 100 0 - 8.7-12.3 H ALA 117 - QE PHE 350 far 0 93 0 - 9.6-13.6 Violated in 1 structures by 0.01 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 9 assignments used, quality = 0.00: H GLN 59 + QE PHE 50 far 0 90 0 - 5.2-7.1 H GLN 59 + QE PHE 350 far 0 90 0 - 6.4-9.5 H ALA 116 + QE PHE 350 far 0 100 0 - 8.2-11.2 H LEU 89 + QE PHE 350 far 0 100 0 - 8.9-13.1 H LEU 68 + QE PHE 50 far 0 99 0 - 9.1-11.6 H LEU 89 + QE PHE 50 far 0 100 0 - 9.1-13.5 H LEU 68 + QE PHE 350 far 0 99 0 - 9.3-13.5 H GLN 101 + QE PHE 350 far 0 98 0 - 9.6-12.4 H ALA 116 + QE PHE 50 far 0 100 0 - 10.0-12.1 Violated in 20 structures by 1.30 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 5.22 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.69: H LEU 62 + QE PHE 50 OK 69 71 100 98 3.6-5.2 3.6/266=90, 3.6/71=75, 877/84=9, 2407/272=8 H LEU 62 - QE PHE 350 poor 14 71 43 47 2.8-8.6 6.9/8131=29, 3.6/3663=13, 882/1667=9, 4.6/76=5 Violated in 2 structures by 0.00 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 3 assignments used, quality = 0.00: H ARG 48 + QD PHE 350 far 0 76 0 - 5.9-12.7 H ARG 48 + QD PHE 50 far 0 76 0 - 7.3-8.1 H ALA 55 + QD PHE 50 far 0 99 0 - 9.1-10.6 Violated in 20 structures by 2.14 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 1 out of 8 assignments used, quality = 0.28: H GLN 64 + QD PHE 50 OK 28 87 38 87 3.7-7.1 3.8/276=65, 3.8/275=40, 7.7/281=22, 8.4/277=17 H LEU 62 - QD PHE 350 poor 18 65 28 - 3.9-9.6 H GLN 64 - QD PHE 350 poor 15 87 50 35 2.4-11.5 3.8/275=8, 3.0/2070=6, 4.6/75=5, 1726/8165=5...(9) H LEU 62 - QD PHE 50 far 0 65 0 - 4.9-6.6 H LEU 93 - QD PHE 50 far 0 95 0 - 5.3-12.1 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 6.4-7.9 H LEU 93 - QD PHE 350 far 0 95 0 - 7.6-9.8 HE1 HIS 51 - QD PHE 350 far 0 97 0 - 9.3-13.2 Violated in 12 structures by 1.20 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 4 assignments used, quality = 0.92: HA PHE 50 + QD PHE 50 OK 92 100 100 92 1.7-3.2 3.7=59, 796/75=34, ~772=19, ~775=19...(11) HA GLN 64 - QD PHE 350 far 0 83 0 - 3.7-13.0 HA PHE 50 - QD PHE 350 far 0 100 0 - 3.9-8.1 HA GLN 64 - QD PHE 50 far 0 83 0 - 4.5-8.1 Violated in 2 structures by 0.01 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 0 out of 9 assignments used, quality = 0.00: HA GLN 91 + QD PHE 50 far 2 96 3 - 4.1-14.2 HA GLN 59 + QD PHE 350 far 0 100 0 - 6.0-11.0 HA GLN 59 + QD PHE 50 far 0 100 0 - 6.1-8.2 HA ARG 46 + QD PHE 50 far 0 76 0 - 6.9-10.5 HA GLN 91 + QD PHE 350 far 0 96 0 - 7.0-10.5 HA ARG 46 + QD PHE 350 far 0 76 0 - 8.2-15.2 HA LEU 89 + QD PHE 350 far 0 78 0 - 8.4-12.7 HA LEU 89 + QD PHE 50 far 0 78 0 - 9.0-13.8 HA PRO 112 + QD PHE 350 far 0 78 0 - 9.8-12.8 Violated in 20 structures by 1.63 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 0 out of 10 assignments used, quality = 0.00: HA PHE 92 - QE PHE 50 poor 18 96 43 45 3.4-13.1 3232/8164=17, 3229/272=14, 1604/266=8, 3232/267=7...(6) HA PHE 92 - QE PHE 350 far 7 96 8 - 3.9-9.6 HA GLN 91 - QE PHE 50 far 2 97 3 - 4.0-14.9 HA GLN 59 - QE PHE 50 far 2 71 3 - 4.1-6.5 HA GLN 59 - QE PHE 350 far 0 71 0 - 4.6-9.6 HA GLN 91 - QE PHE 350 far 0 97 0 - 7.8-10.5 HA PRO 112 - QE PHE 350 far 0 100 0 - 8.6-11.9 HA ARG 46 - QE PHE 50 far 0 100 0 - 9.0-12.6 HA PRO 112 - QE PHE 50 far 0 100 0 - 9.1-14.0 QA GLY 127 - QE PHE 350 far 0 95 0 - 9.8-25.5 Violated in 11 structures by 0.51 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 2 out of 2 assignments used, quality = 0.54: H GLN 91 + HZ PHE 347 OK 36 100 38 96 2.2-7.2 3.3/288=73, 1150=47, 5.2/295=35, ~314=26...(7) H GLN 91 + HZ PHE 47 OK 29 100 35 82 2.6-7.9 1150=39, 98/2.2=39, 1154/292=26, ~314=14...(7) Violated in 7 structures by 0.25 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 0 out of 2 assignments used, quality = 0.00: H CYS 69 + HZ PHE 47 far 0 96 0 - 5.0-9.9 H CYS 69 + HZ PHE 347 far 0 96 0 - 5.1-11.3 Violated in 20 structures by 2.44 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 0 out of 9 assignments used, quality = 0.00: HA GLN 91 + HZ PHE 47 far 15 100 15 - 3.6-9.7 HA GLN 91 + HZ PHE 347 far 12 100 13 - 2.9-7.3 HA PHE 92 + HZ PHE 47 far 2 73 3 - 4.0-9.9 HA PHE 92 + HZ PHE 347 far 0 73 0 - 4.6-8.5 HA ARG 46 + HZ PHE 347 far 0 96 0 - 7.6-14.4 HA ARG 46 + HZ PHE 47 far 0 96 0 - 8.5-10.4 HA PRO 112 + HZ PHE 347 far 0 97 0 - 8.5-13.8 HA PRO 112 + HZ PHE 47 far 0 97 0 - 9.1-13.2 HA GLN 59 + HZ PHE 347 far 0 95 0 - 9.5-14.9 Violated in 12 structures by 0.38 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 0 out of 6 assignments used, quality = 0.00: HA VAL 88 + HZ PHE 347 far 10 96 10 - 2.5-8.0 HA VAL 88 + HZ PHE 47 far 0 96 0 - 3.6-6.9 HA LEU 93 + HZ PHE 347 far 0 73 0 - 8.2-12.4 HA2 GLY 94 + HZ PHE 347 far 0 60 0 - 8.5-11.8 HA LEU 93 + HZ PHE 47 far 0 73 0 - 8.6-13.2 HA2 GLY 94 + HZ PHE 47 far 0 60 0 - 8.8-13.4 Violated in 18 structures by 1.09 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 8 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 H GLU 67 - HZ PHE 347 far 7 99 8 - 2.7-11.3 QE PHE 47 - HZ PHE 347 lone 6 96 43 15 1.7-5.8 100/3.8=4, ~100=4, ~99=3, 2405/291=3 H GLU 67 - HZ PHE 47 far 0 99 0 - 4.0-9.2 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 5.3-9.1 HH2 TRP 72 - HZ PHE 47 far 0 89 0 - 6.9-11.0 HZ2 TRP 72 - HZ PHE 347 far 0 90 0 - 7.3-10.5 HH2 TRP 72 - HZ PHE 347 far 0 89 0 - 7.9-12.3 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.28 A): 0 out of 2 assignments used, quality = 0.00: H CYS 69 + QE PHE 47 far 17 100 18 - 3.3-7.4 H CYS 69 + QE PHE 347 far 7 100 8 - 3.9-9.0 Violated in 14 structures by 1.15 A. Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 61 + QE PHE 47 far 0 99 0 - 5.6-9.4 HA ALA 61 + QE PHE 347 far 0 99 0 - 6.1-11.8 Violated in 20 structures by 2.89 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 5.29 A increased from 4.23 A): 4 out of 8 assignments used, quality = 0.85: HA LEU 65 + QE PHE 47 OK 58 63 93 99 1.2-5.4 3.7/317=84, 102/2.2=60, 3.0/315=56, 4.0/2397=38...(12) HA LEU 65 + QE PHE 347 OK 31 63 53 94 1.0-8.4 5.8/2342=38, 3.0/315=33, 4.0/2405=30, 4.0/318=28...(16) HA GLN 91 + QE PHE 347 OK 31 73 43 99 3.6-7.8 ~288=71, 2.5/314=62, 3.6/425=60, ~1150=32...(7) HA GLN 91 + QE PHE 47 OK 25 73 35 95 4.0-9.9 3.0/98=81, 2.5/314=33, ~1150=27, ~85=25...(6) HA LEU 89 - QE PHE 347 far 0 97 0 - 6.0-9.9 HA LEU 89 - QE PHE 47 far 0 97 0 - 6.9-10.2 HA GLN 59 - QE PHE 347 far 0 97 0 - 9.5-13.3 HA GLN 59 - QE PHE 47 far 0 97 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.28: HA VAL 88 + QE PHE 347 OK 28 96 30 98 2.7-7.3 3154=87, 3153/2.2=66, 3.2/2762=47, 3140/2405=8...(6) HA VAL 88 - QE PHE 47 far 2 96 3 - 4.0-6.4 HA2 GLY 94 - QE PHE 347 far 0 60 0 - 7.9-11.3 HA2 GLY 94 - QE PHE 47 far 0 60 0 - 8.2-13.1 HA LEU 93 - QE PHE 347 far 0 73 0 - 8.4-11.8 HA LEU 93 - QE PHE 47 far 0 73 0 - 8.8-12.7 Violated in 11 structures by 0.98 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.33: H CYS 69 + QD PHE 47 OK 33 97 35 98 2.4-6.0 200=76, 4.1/301=51, 4.7/306=43, 4.7/305=43...(6) H LEU 65 - QD PHE 347 poor 18 60 30 - 3.2-10.4 H CYS 69 - QD PHE 347 far 5 97 5 - 4.0-8.7 H LEU 65 - QD PHE 47 far 0 60 0 - 4.4-7.6 Violated in 15 structures by 0.80 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 0 out of 4 assignments used, quality = 0.00: H ARG 70 + QD PHE 47 far 2 100 3 - 4.7-8.7 H ARG 70 + QD PHE 347 far 0 100 0 - 6.1-9.7 H GLU 41 + QD PHE 47 far 0 100 0 - 9.1-11.2 H LEU 73 + QD PHE 47 far 0 60 0 - 9.4-12.6 Violated in 20 structures by 2.31 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 0 out of 5 assignments used, quality = 0.00: H GLN 91 - QE PHE 347 poor 19 63 30 - 3.2-7.6 H GLN 91 - QE PHE 47 poor 15 63 35 68 3.6-8.2 3.3/314=25, 1150/2.2=23, 4.0/3205=13, 1154/2397=9...(10) H ARG 70 - QE PHE 47 far 2 90 3 - 4.6-9.5 H ARG 70 - QE PHE 347 far 0 90 0 - 5.8-10.2 H GLU 41 - QE PHE 47 far 0 89 0 - 8.5-12.8 Violated in 8 structures by 0.23 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 10 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 H GLU 67 - QD PHE 47 poor 17 85 20 - 2.2-6.1 QE PHE 47 - QD PHE 347 poor 11 100 40 27 1.8-5.9 100=12, 309/2.5=3, ~100=3, 308/2.5=3...(9) H GLU 67 - QD PHE 347 far 6 85 8 - 1.0-9.8 HZ2 TRP 72 - QD PHE 347 far 0 100 0 - 4.8-10.7 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 5.1-8.2 HH2 TRP 72 - QD PHE 347 far 0 60 0 - 6.2-12.1 HH2 TRP 72 - QD PHE 47 far 0 60 0 - 6.4-10.0 H TRP 72 - QD PHE 47 far 0 76 0 - 8.2-10.7 H TRP 72 - QD PHE 347 far 0 76 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 100 from c13ar.peaks (7.25, 7.37, 131.27 ppm; 2.84 A): 1 out of 2 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 poor 14 100 43 33 1.8-5.9 99=10, 2404/2405=9, 2.4/309=4, 2.4/308=3...(10) 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 = 0.97: HA PHE 47 + QD PHE 47 OK 97 98 100 99 2.3-3.5 3.7=86, 3.0/131=42, 1975/306=33, 2487/305=27...(10) HA PHE 47 - QD PHE 347 far 10 98 10 - 2.5-8.1 HA GLU 41 - QD PHE 47 far 0 63 0 - 6.5-8.8 HA GLU 41 - QD PHE 347 far 0 63 0 - 7.4-12.7 Violated in 1 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 5.09 A increased from 4.08 A): 2 out of 6 assignments used, quality = 0.73: HA LEU 65 + QD PHE 47 OK 66 76 90 96 2.1-5.1 4.0/2404=75, 2386=55, ~315=35, 93/2.2=29...(7) HA LEU 65 + QD PHE 347 OK 22 76 45 65 1.8-8.7 ~315=21, 2386=20, 8298/2404=16, 93/2.2=15...(7) HA GLN 91 - QD PHE 347 far 0 60 0 - 5.6-9.8 HA GLN 91 - QD PHE 47 far 0 60 0 - 6.2-12.0 HA LEU 89 - QD PHE 347 far 0 100 0 - 8.1-11.8 HA LEU 89 - QD PHE 47 far 0 100 0 - 9.1-12.2 Violated in 3 structures by 0.06 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 0 out of 11 assignments used, quality = 0.00: HA LEU 45 - QD PHE 47 poor 19 90 25 83 3.5-5.8 673/131=37, 1958/4.3=34, 7.5/1837=16, 6.3/303=13...(9) HA ARG 66 - QD PHE 347 far 4 81 5 - 3.5-10.0 HA ARG 66 - QD PHE 47 far 4 81 5 - 4.0-7.6 HA LEU 62 - QD PHE 347 far 0 100 0 - 6.6-11.1 HA LEU 45 - QD PHE 347 far 0 90 0 - 6.9-10.8 HA LEU 62 - QD PHE 47 far 0 100 0 - 7.3-9.9 HA3 GLY 94 - QD PHE 347 far 0 98 0 - 7.9-11.3 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 8.1-14.4 HA2 GLY 94 - QD PHE 347 far 0 78 0 - 9.4-12.8 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 9.5-15.1 HA LEU 84 - QD PHE 347 far 0 90 0 - 9.6-13.4 Violated in 14 structures by 0.49 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 372 far 0 100 0 - 8.7-15.8 H GLN 91 + HD1 TRP 72 far 0 100 0 - 9.6-16.0 Violated in 20 structures by 7.14 A. Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - QD PHE 392 poor 15 100 43 36 1.8-6.6 166/8215=7, 154/2.5=5, 114=5, 4.4/3248=4...(11) Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.47 A increased from 4.21 A): 4 out of 6 assignments used, quality = 0.99: H LEU 93 + QD PHE 92 OK 95 100 95 100 1.6-4.5 4.6=93, 444/2.4=87, 3.6/108=53, 421/4.5=52...(27) H LEU 93 + QD PHE 392 OK 53 100 55 97 0.8-6.0 440=32, 444/3248=20, 3294/3289=20, 1173/8215=19...(25) H LEU 62 + QD PHE 92 OK 47 98 50 96 0.7-9.8 4.4/147=25, 186=23, 3.0/1852=20, 187/2.2=19...(25) H LEU 62 + QD PHE 392 OK 46 98 48 99 2.3-6.5 3.6/8145=75, 4.4/8215=59, 186=39, 187/2.2=36...(19) H GLN 64 - QD PHE 92 far 3 100 3 - 4.5-12.3 H GLN 64 - QD PHE 392 far 0 100 0 - 5.5-8.4 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 4.47 A increased from 3.97 A): 6 out of 16 assignments used, quality = 0.95: HA LEU 93 + QD PHE 92 OK 59 65 93 98 2.0-4.6 ~444=44, 2.9/440=38, 6.3=35, 5.3/108=33...(18) HA LEU 62 + QD PHE 92 OK 48 100 50 97 2.7-9.3 428/4.5=37, 2369/2402=30, 3.9/147=27, 1852=26...(21) HA LEU 62 + QD PHE 392 OK 42 100 43 99 3.3-6.2 3.9/8215=65, 4.9/8145=53, 1852=43, 2368/8289=34...(17) HA LEU 93 + QD PHE 392 OK 32 65 53 94 2.5-6.6 ~158=29, 112/2.2=23, 3.9/3289=21, 2.9/440=21...(23) HA GLU 113 + QD PHE 92 OK 27 85 38 84 3.0-6.8 8156/8215=34, 112/2.2=26, 7.5/145=22, 4.9/152=21...(13) HA GLU 113 + QD PHE 392 OK 25 85 48 61 2.3-11.3 8156/8215=14, 112/2.2=13, 8156/2308=12, 4.9/152=12...(15) HA3 GLY 94 - QD PHE 92 far 5 98 5 - 3.2-6.9 HD3 PRO 112 - QD PHE 392 far 3 65 5 - 1.4-10.2 HD3 PRO 112 - QD PHE 92 far 3 65 5 - 4.0-9.5 HA3 GLY 94 - QD PHE 392 far 2 98 3 - 3.9-9.7 HA2 GLY 94 - QD PHE 92 far 2 78 3 - 3.4-7.3 HA2 GLY 94 - QD PHE 392 far 2 78 3 - 4.2-9.6 HA ARG 66 - QD PHE 392 far 0 81 0 - 7.3-11.1 HA VAL 104 - QD PHE 92 far 0 87 0 - 7.7-11.2 HA ARG 66 - QD PHE 92 far 0 81 0 - 8.3-12.8 HA VAL 104 - QD PHE 392 far 0 87 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 1 out of 15 assignments used, quality = 0.92: HA PHE 92 + QD PHE 92 OK 92 96 100 96 1.8-3.2 3.7=76, 3.0/129=24, ~429=23, 3.6/440=19...(18) HA PRO 112 - QD PHE 392 poor 20 100 20 - 1.6-8.0 HA GLN 59 - QD PHE 92 poor 19 71 50 52 1.8-10.9 2.5/152=12, 111/2.2=10, 2.9/164=9, 877/186=7...(15) HA PRO 112 - QD PHE 92 poor 17 100 23 75 1.7-6.5 3744/3200=32, 2.3/152=21, 2289/8215=18, 3279/6.8=11...(14) HA GLN 91 - QD PHE 392 far 14 97 15 - 1.8-10.0 HA PHE 92 - QD PHE 392 far 5 96 5 - 2.7-6.6 HA GLN 59 - QD PHE 392 far 4 71 5 - 2.6-6.8 HA GLN 105 - QD PHE 92 far 0 99 0 - 4.6-10.4 HB3 SER 111 - QD PHE 392 far 0 95 0 - 4.7-11.3 HA GLN 91 - QD PHE 92 far 0 97 0 - 5.8-6.5 HB3 SER 111 - QD PHE 92 far 0 95 0 - 6.8-10.9 QA GLY 106 - QD PHE 92 far 0 60 0 - 7.8-12.9 HA ILE 100 - QD PHE 92 far 0 57 0 - 8.8-12.1 HA GLN 105 - QD PHE 392 far 0 99 0 - 9.3-12.4 QA GLY 127 - QD PHE 92 far 0 95 0 - 10.0-22.7 Violated in 1 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QE PHE 392 far 0 93 0 - 5.5-7.9 QE TYR 52 + QE PHE 92 far 0 93 0 - 7.0-11.8 Violated in 20 structures by 2.52 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.74 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.76: HA PRO 58 + QE PHE 392 OK 76 87 88 100 2.9-5.4 2.3/156=79, 2.3/2175=66, 1605/8146=63, ~170=35...(11) HA PRO 58 - QE PHE 92 far 0 87 0 - 4.9-10.2 Violated in 3 structures by 0.06 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 4.09 A increased from 3.44 A): 2 out of 16 assignments used, quality = 0.87: HA GLN 59 + QE PHE 392 OK 80 95 90 94 1.6-5.6 4.9/156=35, 4.9/2175=30, 5.3/110=30, 2195/8216=24...(17) HA GLN 59 + QE PHE 92 OK 34 95 50 72 1.3-10.1 2.5/159=12, 2215/187=11, 108/2.2=11, 2195/166=11...(15) HA PRO 112 - QE PHE 92 poor 18 97 25 74 1.8-7.0 2289/8216=22, ~152=19, 3279/8.3=11, 5.3/112=11...(13) HA PRO 112 - QE PHE 392 poor 17 97 40 45 1.7-8.8 3746/8216=14, ~152=11, 2289/2309=9, 3745/2302=7...(9) HA PHE 92 - QE PHE 92 far 7 73 10 - 4.1-4.9 HA PHE 92 - QE PHE 392 far 6 73 8 - 3.8-8.5 HA GLN 91 - QE PHE 392 far 5 100 5 - 3.6-12.1 HA GLN 105 - QE PHE 92 far 2 100 3 - 4.0-10.1 HB3 SER 111 - QE PHE 392 far 0 71 0 - 5.4-11.4 HB3 SER 111 - QE PHE 92 far 0 71 0 - 6.3-10.6 HA GLN 105 - QE PHE 392 far 0 100 0 - 7.1-13.8 QA GLY 106 - QE PHE 92 far 0 89 0 - 7.4-12.5 HA GLN 91 - QE PHE 92 far 0 100 0 - 7.8-8.6 QA GLY 127 - QE PHE 92 far 0 100 0 - 8.6-21.9 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.9-11.7 QA GLY 121 - QE PHE 392 far 0 99 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 3 out of 16 assignments used, quality = 0.62: HA GLU 113 + QE PHE 92 OK 32 85 50 76 1.8-6.4 3842/162=33, 8156/8216=24, 7.5/1688=13, ~171=11...(12) HA LEU 93 + QE PHE 392 OK 29 65 48 92 1.5-8.2 3.9/164=58, 2.9/158=44, ~171=23, 3.6/130=16...(13) HA LEU 93 + QE PHE 92 OK 22 65 45 75 2.5-5.8 3.9/3290=20, ~440=19, 1864/2.2=18, 3261/165=15...(10) HA GLU 113 - QE PHE 392 poor 16 85 35 52 1.6-10.9 3842/162=12, 8156/2309=10, 8156/8216=10, 3837/2302=7...(11) HA LEU 62 - QE PHE 392 far 12 100 13 - 3.4-7.0 HA3 GLY 94 - QE PHE 92 far 5 98 5 - 2.2-8.3 HA2 GLY 94 - QE PHE 92 far 4 78 5 - 2.1-8.5 HA3 GLY 94 - QE PHE 392 far 2 98 3 - 3.9-11.5 HA2 GLY 94 - QE PHE 392 far 2 78 3 - 3.6-11.2 HD3 PRO 112 - QE PHE 392 far 2 65 3 - 2.3-10.9 HA LEU 62 - QE PHE 92 far 0 100 0 - 4.4-9.6 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 5.0-10.0 HA VAL 104 - QE PHE 92 far 0 87 0 - 5.9-10.3 HA VAL 104 - QE PHE 392 far 0 87 0 - 8.9-13.5 HA ARG 66 - QE PHE 392 far 0 81 0 - 9.1-12.7 HA ARG 66 - QE PHE 92 far 0 81 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - HZ PHE 392 lone 5 100 28 19 2.4-8.0 2302/8306=6, 105/3.8=5, ~105=4, 162/8133=2...(6) Violated in 0 structures by 0.00 A. Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 2 out of 10 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 QD PHE 92 - QE PHE 392 poor 10 87 40 29 1.8-6.6 105=10, 147/8216=6, 2.4/154=4, ~3248=4...(8) HZ PHE 92 - QE PHE 392 far 7 99 8 - 2.4-8.0 HE22 GLN 59 - QE PHE 392 far 2 93 3 - 2.4-5.7 HE22 GLN 59 - QE PHE 92 far 2 93 3 - 2.4-9.8 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 6.9-16.7 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 7.6-12.5 HE22 GLN 64 - QE PHE 392 far 0 60 0 - 7.8-11.3 H PHE 50 - QE PHE 392 far 0 100 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + HZ PHE 392 far 0 93 0 - 5.7-9.5 QE TYR 52 + HZ PHE 92 far 0 93 0 - 8.3-13.3 Violated in 20 structures by 2.98 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 + HZ PHE 392 far 12 99 13 - 3.6-7.0 HA PRO 58 + HZ PHE 92 far 0 99 0 - 6.2-12.0 Violated in 18 structures by 1.05 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 4.34 A increased from 3.47 A): 2 out of 10 assignments used, quality = 0.86: HA ALA 116 + HZ PHE 92 OK 65 97 68 100 1.6-5.4 2.1/176=84, 3893/2.2=52, 3885/8306=45, ~162=38...(12) HA GLN 59 + HZ PHE 392 OK 59 81 83 88 1.6-7.0 5.9/169=34, 2196/8306=29, 4.9/170=27, 2.5/170=18...(13) HA GLN 59 - HZ PHE 92 poor 19 81 50 46 2.7-11.8 2.5/170=17, 2196/8306=12, ~159=9, ~133=5...(8) HA ALA 115 - HZ PHE 392 far 15 100 15 - 3.7-11.8 HA ALA 116 - HZ PHE 392 far 5 97 5 - 4.0-10.1 HA ALA 115 - HZ PHE 92 far 2 100 3 - 4.3-7.3 HA LEU 89 - HZ PHE 392 far 0 100 0 - 4.7-12.1 HA LEU 89 - HZ PHE 92 far 0 100 0 - 7.0-10.1 HA LEU 65 - HZ PHE 392 far 0 89 0 - 8.5-13.1 QA GLY 106 - HZ PHE 92 far 0 89 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 4.37 A increased from 3.68 A): 1 out of 4 assignments used, quality = 0.89: HZ3 TRP 72 + HZ2 TRP 72 OK 89 89 100 100 4.3-4.3 4.3=100 HZ3 TRP 72 - HZ2 TRP 372 far 4 89 5 - 3.7-10.2 HE3 TRP 72 - HZ2 TRP 372 far 2 100 3 - 3.0-10.2 HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 87 - HH2 TRP 372 poor 19 96 20 - 1.8-9.2 HA LEU 87 - HH2 TRP 72 poor 16 96 23 75 1.8-5.7 4.0/204=31, 121/2.5=30, 4.0/3095=24, 3.7/203=20...(7) Violated in 9 structures by 0.26 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.23: HA LEU 87 + HZ2 TRP 72 OK 23 100 28 85 1.9-6.2 120/2.5=75, 4.0/192=29, 847/8227=11, 4.0/3095=6 HA LEU 87 - HZ2 TRP 372 poor 19 100 25 75 1.0-8.9 250/2.8=44, 4.0/8227=35, 6.3/193=30 Violated in 14 structures by 0.65 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 4.24 A increased from 3.77 A): 1 out of 2 assignments used, quality = 0.97: HB2 TRP 72 + HE3 TRP 72 OK 97 97 100 100 2.5-4.1 4.2=100 HB2 TRP 72 - HE3 TRP 372 far 2 97 3 - 4.0-11.4 Violated in 0 structures by 0.00 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.21: HA CYS 69 + HE3 TRP 72 OK 21 98 25 88 3.0-6.8 213/2.5=58, 3.5/136=32, 2537/5.1=25, 2538/5.0=23...(6) HA CYS 69 - HE3 TRP 372 far 0 98 0 - 4.6-10.0 Violated in 14 structures by 0.82 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 4.34 A increased from 3.85 A): 1 out of 5 assignments used, quality = 0.99: HB3 TRP 72 + HE3 TRP 72 OK 99 99 100 100 3.4-4.2 4.2=100 HB3 TRP 72 - HE3 TRP 372 far 5 99 5 - 3.9-12.4 HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 5.3-15.6 HD3 ARG 78 - HE3 TRP 372 far 0 100 0 - 6.6-17.0 HB2 ASP 37 - HE3 TRP 372 far 0 81 0 - 8.5-22.5 Violated in 0 structures by 0.00 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 0 out of 9 assignments used, quality = 0.00: ?HB3 LEU 73 - HE3 TRP 372 poor 14 46 30 - 1.9-9.1 QB ALA 43 - HE3 TRP 372 far 5 98 5 - 2.7-12.7 QB ALA 43 - HE3 TRP 72 far 0 98 0 - 4.7-7.3 QG ARG 66 - HE3 TRP 372 far 0 65 0 - 5.6-14.2 HG2 LYS 80 - HE3 TRP 372 far 0 100 0 - 6.4-18.5 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 6.6-12.6 QG ARG 46 - HE3 TRP 372 far 0 60 0 - 8.5-19.1 HG2 LYS 80 - HE3 TRP 72 far 0 100 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 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 - 4.4-11.9 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 5 100 5 - 2.8-9.3 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.87: H PHE 92 + QD PHE 92 OK 78 78 100 100 3.4-4.2 4.5=94, 429/2.4=71, 3.0/108=59, 421/4.6=37...(25) H PHE 92 + QD PHE 392 OK 39 78 50 99 2.5-7.2 1166/8145=49, 4.6/1149=42, 424=23, 2409/2402=21...(32) Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.49 A): 3 out of 8 assignments used, quality = 0.64: H GLY 94 + QE PHE 392 OK 35 90 45 86 3.2-9.1 5.0/164=52, 4.6/158=34, 3.6/112=18, 432/2.2=11...(13) H ALA 61 + QE PHE 392 OK 26 57 48 97 2.2-6.6 2.9/8146=70, ~8145=51, 872/110=26, 4.5/187=25...(12) H ALA 117 + QE PHE 92 OK 25 100 28 89 4.2-6.9 1294/162=51, 533/964=36, 3.6/3893=36, 1295/1688=34...(6) H ALA 61 - QE PHE 92 poor 14 57 50 50 2.3-10.7 4.5/187=13, 6.7/166=12, 6.7/2302=9, 6.8/111=6...(9) H GLY 94 - QE PHE 92 far 7 90 8 - 1.2-6.3 H GLU 90 - QE PHE 392 far 2 96 3 - 4.6-11.9 H ALA 117 - QE PHE 392 far 0 100 0 - 4.9-10.8 H GLU 90 - QE PHE 92 far 0 96 0 - 6.8-8.7 Violated in 1 structures by 0.01 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 0 out of 2 assignments used, quality = 0.00: H VAL 119 + QE PHE 92 far 0 68 0 - 4.9-7.4 H VAL 119 + QE PHE 392 far 0 68 0 - 6.2-11.3 Violated in 20 structures by 1.79 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 5.25 A increased from 4.42 A): 4 out of 8 assignments used, quality = 0.98: H LEU 62 + QE PHE 392 OK 86 99 88 100 1.9-6.4 3.6/8146=73, 4.4/8216=65, 187=63, 186/2.2=49...(16) H LEU 93 + QE PHE 92 OK 58 78 75 99 3.0-6.3 444/4.4=59, 6.4=55, 440/2.2=42, 421/6.5=34...(17) H LEU 62 + QE PHE 92 OK 47 99 50 96 2.2-9.6 187=34, 4.4/166=29, 186/2.2=29, 4.4/2302=22...(20) H LEU 93 + QE PHE 392 OK 39 78 50 99 1.2-8.2 4.7/164=74, 4.0/158=50, 3357/3354=39, 2.9/112=25...(22) H GLN 64 - QE PHE 392 far 2 89 3 - 5.3-9.2 H GLN 64 - QE PHE 92 far 0 89 0 - 5.7-12.6 H ALA 102 - QE PHE 92 far 0 57 0 - 5.8-11.5 H ALA 102 - QE PHE 392 far 0 57 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 4 out of 8 assignments used, quality = 1.00: H ALA 116 + QE PHE 92 OK 95 97 98 100 1.6-4.7 2.9/162=58, 964=55, 3.6/1688=54, ~176=50...(19) H GLN 59 + QE PHE 392 OK 91 99 93 99 2.1-5.0 3.5/110=58, 3.9/156=57, 3.9/2175=49, 2.9/111=40...(19) H GLN 59 + QE PHE 92 OK 40 99 45 90 2.8-10.4 839/1688=40, 164/2.2=20, 2.9/111=17, 840/1657=17...(17) H ALA 116 + QE PHE 392 OK 39 97 53 77 2.4-8.2 964=27, 2.9/1657=22, 977/2309=20, 3.6/1688=15...(12) H LEU 89 - QE PHE 392 far 14 96 15 - 3.9-10.8 H GLN 101 - QE PHE 92 far 0 100 0 - 5.6-10.2 H LEU 89 - QE PHE 92 far 0 96 0 - 6.3-9.4 H GLN 101 - QE PHE 392 far 0 100 0 - 8.7-13.7 Violated in 0 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: HE ARG 48 + HH2 TRP 372 far 0 100 0 - 8.8-18.4 Violated in 20 structures by 10.61 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 - 2.5-10.6 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 4 assignments used, quality = 0.30: H ARG 70 + HE3 TRP 72 OK 30 100 35 85 3.4-6.8 3.5/123=68, 990/209=29, 195/4.3=23, 222/8.7=14 H ARG 70 - HE3 TRP 372 poor 10 100 30 32 3.3-11.1 195/5.0=17, 195/4.3=11, 991/208=4, 991/8.8=3 H GLU 41 - HE3 TRP 372 far 0 100 0 - 5.5-15.6 H GLU 41 - HE3 TRP 72 far 0 100 0 - 6.3-10.2 Violated in 10 structures by 0.83 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 4 assignments used, quality = 0.00: H LEU 84 + HE3 TRP 372 far 12 100 13 - 3.3-13.3 H LEU 84 + HE3 TRP 72 far 0 100 0 - 5.1-11.7 H ARG 78 + HE3 TRP 372 far 0 89 0 - 5.7-14.1 H ARG 78 + HE3 TRP 72 far 0 89 0 - 6.5-12.2 Violated in 17 structures by 1.60 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.20: HA GLU 67 + HZ2 TRP 372 OK 20 100 30 68 1.7-14.5 5.4/139=40, 6.5/2531=32, 6.5/2524=10, 6.8/199=5...(6) HA LEU 86 - HZ2 TRP 372 far 8 76 10 - 4.2-13.3 HA LEU 86 - HZ2 TRP 72 far 0 76 0 - 5.8-11.0 HA GLU 67 - HZ2 TRP 72 far 0 100 0 - 7.0-10.2 Violated in 15 structures by 3.90 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 1 out of 12 assignments used, quality = 0.25: HA LEU 68 + HZ2 TRP 372 OK 25 100 28 91 1.9-14.1 196/2531=67, 5.4/138=45, 3.0/2524=22, 3.6/199=12...(8) HA GLU 90 - HZ2 TRP 372 far 4 71 5 - 3.5-14.3 HA ALA 43 - HZ2 TRP 372 far 2 92 3 - 4.3-16.2 HA GLU 90 - HZ2 TRP 72 far 2 71 3 - 4.7-13.0 HA GLU 85 - HZ2 TRP 372 far 0 97 0 - 5.2-13.6 HA LEU 68 - HZ2 TRP 72 far 0 100 0 - 5.3-8.7 HA ALA 42 - HZ2 TRP 372 far 0 100 0 - 6.5-17.8 HA GLU 85 - HZ2 TRP 72 far 0 97 0 - 7.5-12.7 HA ALA 43 - HZ2 TRP 72 far 0 92 0 - 7.6-11.0 HA ALA 42 - HZ2 TRP 72 far 0 100 0 - 8.4-12.2 HA2 GLY 39 - HZ2 TRP 72 far 0 100 0 - 9.5-13.8 HA2 GLY 39 - HZ2 TRP 372 far 0 100 0 - 9.8-19.4 Violated in 16 structures by 4.10 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QD PHE 392 far 0 92 0 - 7.1-8.8 QE TYR 52 + QD PHE 92 far 0 92 0 - 7.4-13.1 Violated in 20 structures by 2.99 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.88: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.7 2.4=100 HB2 PHE 92 + QD PHE 392 OK 31 83 45 82 0.9-7.5 1.8/3244=15, 3248=14, 154/2.2=12, 429/424=11...(24) HD2 ARG 66 - QD PHE 392 far 0 99 0 - 6.9-11.4 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 7.3-11.7 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 0 out of 8 assignments used, quality = 0.00: HB VAL 88 + QD PHE 392 poor 20 100 20 - 2.8-9.5 HB VAL 88 + QD PHE 92 far 12 100 13 - 3.7-8.4 HG3 GLU 60 + QD PHE 92 far 0 63 0 - 5.6-15.8 HB2 LEU 87 + QD PHE 392 far 0 100 0 - 7.8-12.3 QB GLN 107 + QD PHE 92 far 0 65 0 - 8.0-11.7 HG3 GLU 60 + QD PHE 392 far 0 63 0 - 8.1-10.2 HB2 LEU 87 + QD PHE 92 far 0 100 0 - 8.8-12.6 QG GLU 99 + QD PHE 92 far 0 96 0 - 9.1-11.5 Violated in 11 structures by 0.83 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; 4.40 A increased from 3.52 A): 6 out of 14 assignments used, quality = 0.99: QB ALA 61 + QD PHE 392 OK 82 89 93 100 1.8-4.7 8145=88, 8146/2.2=84, 6.0/8215=35, 1598/8289=28...(18) HB2 LEU 93 + QD PHE 392 OK 45 83 55 99 0.8-7.1 158/2.2=55, ~164=45, 171/3.8=38, 3.1/3289=24...(23) HB3 PRO 112 + QD PHE 92 OK 44 100 48 92 1.1-7.7 8266/8215=61, 1.8/152=38, 3795/3200=18, 3796/2760=12...(15) QB ALA 61 + QD PHE 92 OK 41 89 50 93 2.5-8.5 1166/4.5=45, 1597/2402=21, 1598/8289=20, 1595/8215=17...(22) HB2 LEU 93 + QD PHE 92 OK 38 83 48 96 2.4-5.3 4.0/440=30, 2.9/1864=27, 6.9=26, 3.1/150=25...(20) HB3 PRO 112 + QD PHE 392 OK 28 100 38 75 2.2-10.0 3751/8215=22, 1.8/152=21, 8266/2308=21, 3795/3200=14...(13) HB3 GLU 113 - QD PHE 392 poor 8 99 23 36 2.8-13.2 1683/1687=13, 6.2/152=8, ~112=6, 3.0/107=6...(7) HB3 GLU 113 - QD PHE 92 far 7 99 8 - 4.1-9.0 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 5.9-9.1 HG LEU 118 - QD PHE 92 far 0 73 0 - 6.4-10.6 HB3 PRO 109 - QD PHE 392 far 0 73 0 - 7.0-10.6 HG LEU 118 - QD PHE 392 far 0 73 0 - 8.0-12.2 HB3 ARG 103 - QD PHE 92 far 0 99 0 - 9.1-12.7 HB3 GLU 81 - QD PHE 392 far 0 60 0 - 9.4-18.8 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.31: QB ALA 115 + QD PHE 92 OK 31 99 40 79 1.7-4.4 1688/2.2=37, 1678/8215=30, 1687=22, 178/3.8=15...(10) HG LEU 62 - QD PHE 92 poor 17 83 20 - 1.8-10.4 HG LEU 62 - QD PHE 392 far 8 83 10 - 2.6-7.2 QB ALA 115 - QD PHE 392 far 5 99 5 - 3.1-6.3 Violated in 15 structures by 0.72 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 2 out of 3 assignments used, quality = 0.95: QD2 LEU 62 + QD PHE 392 OK 85 100 85 100 1.7-4.1 8215=97, 8216/2.2=66, 8209/8145=48, 8212/2.5=33...(38) QD2 LEU 62 + QD PHE 92 OK 66 100 68 98 1.5-7.2 2308=35, 166/2.2=25, 2361/8289=21, 8212/2.4=20...(36) HB3 ARG 44 - QD PHE 392 far 0 99 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QD PHE 92 far 10 100 10 - 3.7-5.8 QD1 LEU 96 + QD PHE 392 far 0 100 0 - 4.7-8.1 Violated in 19 structures by 0.69 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 93 + QD PHE 92 far 9 73 13 - 2.4-5.3 QD1 LEU 65 + QD PHE 392 far 8 83 10 - 2.2-5.3 QD1 LEU 65 + QD PHE 92 far 2 83 3 - 2.9-6.3 QD2 LEU 93 + QD PHE 392 far 0 73 0 - 3.4-7.3 Violated in 14 structures by 0.34 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.96 A increased from 3.72 A): 4 out of 16 assignments used, quality = 0.83: QD1 LEU 93 + QD PHE 92 OK 51 63 93 88 1.7-4.5 766/4.6=26, 2.1/3289=24, 2.1/3284=22, 6.8=19...(14) QD1 LEU 93 + QD PHE 392 OK 35 63 60 93 2.1-5.5 ~164=49, 2.1/3289=25, ~158=21, 2.1/3284=19...(20) QG1 VAL 88 + QD PHE 92 OK 32 100 35 91 2.4-5.5 1159/1149=37, 2262/8215=35, 2760=31, 2769/4.5=17...(16) QG1 VAL 88 + QD PHE 392 OK 22 100 25 89 2.1-6.4 4.1/468=33, 2262/8215=23, 6.5/3200=20, 2760=19...(18) HB3 LEU 96 - QD PHE 92 far 0 95 0 - 4.7-8.1 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 5.4-9.3 HB3 LEU 96 - QD PHE 392 far 0 95 0 - 5.7-9.9 QD1 LEU 118 - QD PHE 92 far 0 71 0 - 6.1-9.2 QD2 LEU 118 - QD PHE 392 far 0 99 0 - 6.8-9.8 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 6.8-8.4 QD1 LEU 118 - QD PHE 392 far 0 71 0 - 7.5-10.8 QD1 ILE 100 - QD PHE 392 far 0 65 0 - 7.5-11.8 QD2 LEU 86 - QD PHE 392 far 0 89 0 - 7.6-12.2 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 8.3-10.2 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 8.6-11.7 QG2 ILE 100 - QD PHE 392 far 0 99 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 + QD PHE 92 far 0 65 0 - 4.7-6.1 QG1 VAL 119 + QD PHE 392 far 0 65 0 - 5.1-10.0 QD1 LEU 68 + QD PHE 392 far 0 83 0 - 8.1-11.8 QD1 LEU 68 + QD PHE 92 far 0 83 0 - 9.4-12.1 Violated in 20 structures by 1.20 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 3 out of 14 assignments used, quality = 0.62: HB2 PRO 112 + QD PHE 92 OK 38 93 50 81 1.5-7.7 8264/8215=37, 3793/3200=13, 3794/2760=13, 159/2.2=12...(16) QB GLN 59 + QD PHE 92 OK 22 68 50 65 3.1-11.8 159/2.2=14, 3.2/164=14, 170/3.8=12, 2.5/108=12...(14) HB2 PRO 112 + QD PHE 392 OK 21 93 35 65 1.9-9.1 3752/8215=16, 8264/2308=14, 3794/2760=11, 3793/3200=9...(15) HB3 PRO 58 - QD PHE 392 far 7 98 8 - 4.1-6.3 HB3 PRO 58 - QD PHE 92 far 2 98 3 - 3.8-10.5 QB GLN 105 - QD PHE 92 far 2 97 3 - 3.8-10.7 QB GLN 59 - QD PHE 392 far 2 68 3 - 4.1-8.3 QB GLU 114 - QD PHE 92 far 0 57 0 - 5.0-8.2 HG2 PRO 109 - QD PHE 92 far 0 78 0 - 5.0-9.7 QB GLU 114 - QD PHE 392 far 0 57 0 - 5.1-9.3 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 6.1-11.1 HG2 PRO 109 - QD PHE 392 far 0 78 0 - 7.1-11.5 QB GLN 105 - QD PHE 392 far 0 97 0 - 8.8-11.9 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 9.1-11.3 Violated in 1 structures by 0.04 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 + QD PHE 92 far 5 99 5 - 3.6-6.7 QD2 LEU 96 + QD PHE 392 far 0 99 0 - 5.1-9.6 Violated in 19 structures by 0.89 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.49 A increased from 3.78 A): 2 out of 4 assignments used, quality = 0.89: HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.4-4.5 4.4=100 HB2 PHE 92 + QE PHE 392 OK 34 83 48 87 2.0-9.4 6.7/164=30, 141/2.2=25, ~3244=18, 3238/8216=14...(17) HD2 ARG 66 - QE PHE 392 far 0 99 0 - 7.8-12.4 HD2 ARG 66 - QE PHE 92 far 0 99 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 97 + QE PHE 92 far 0 65 0 - 6.0-9.5 HD3 PRO 97 + QE PHE 392 far 0 65 0 - 7.3-12.0 Violated in 20 structures by 3.30 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.46 A increased from 4.20 A): 1 out of 13 assignments used, quality = 0.92: HB2 PRO 58 + QE PHE 392 OK 92 100 93 100 2.1-4.8 2170=74, 2.3/110=66, 1.8/2175=62, ~169=54...(16) HB2 PRO 58 - QE PHE 92 far 10 100 10 - 2.3-9.3 QG GLN 105 - QE PHE 92 far 5 97 5 - 2.6-10.9 HG2 GLU 114 - QE PHE 392 far 2 100 3 - 1.9-10.2 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 5.1-8.7 HG2 GLN 101 - QE PHE 92 far 0 92 0 - 5.2-9.8 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 5.4-15.6 HG2 GLU 60 - QE PHE 392 far 0 89 0 - 6.7-11.1 QG GLN 105 - QE PHE 392 far 0 97 0 - 6.8-12.0 HG2 GLN 101 - QE PHE 392 far 0 92 0 - 7.5-12.6 HG2 GLU 67 - QE PHE 392 far 0 92 0 - 9.2-14.1 HG2 GLU 67 - QE PHE 92 far 0 92 0 - 9.5-16.4 HB2 PRO 98 - QE PHE 92 far 0 97 0 - 9.8-15.0 Violated in 2 structures by 0.02 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 0 out of 17 assignments used, quality = 0.00: HG2 PRO 58 + QE PHE 392 far 15 87 18 - 3.7-5.5 HB2 LEU 89 + QE PHE 392 far 9 95 10 - 3.0-12.2 HG3 GLU 114 + QE PHE 392 far 5 98 5 - 2.9-9.2 HG2 PRO 58 + QE PHE 92 far 2 87 3 - 3.6-11.0 HG3 GLU 114 + QE PHE 92 far 0 98 0 - 4.6-8.2 HB VAL 119 + QE PHE 92 far 0 98 0 - 5.3-7.5 HB2 GLN 64 + QE PHE 392 far 0 100 0 - 5.6-11.1 HB2 LEU 89 + QE PHE 92 far 0 95 0 - 6.4-10.2 HB VAL 119 + QE PHE 392 far 0 98 0 - 7.0-11.6 QB GLN 107 + QE PHE 92 far 0 83 0 - 7.2-11.3 HB2 GLN 64 + QE PHE 92 far 0 100 0 - 7.8-12.8 HG2 PRO 97 + QE PHE 92 far 0 100 0 - 7.8-12.0 QB GLN 107 + QE PHE 392 far 0 83 0 - 8.5-13.7 HG3 GLU 85 + QE PHE 392 far 0 83 0 - 9.2-16.8 QG GLU 125 + QE PHE 92 far 0 71 0 - 9.3-18.8 HG2 PRO 97 + QE PHE 392 far 0 100 0 - 9.9-14.1 HG3 GLU 85 + QE PHE 92 far 0 83 0 - 9.9-17.8 Violated in 10 structures by 0.10 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 2 out of 15 assignments used, quality = 0.52: HB2 LEU 93 + QE PHE 392 OK 36 83 50 87 1.5-8.9 3.1/164=49, 171/2.2=30, 3258/3354=12, 2.9/112=11...(18) QB ALA 61 + QE PHE 392 OK 25 89 30 94 2.1-5.0 8146=71, 8145/2.2=58, 3.6/187=14, 6.0/8216=14...(10) HB3 PRO 112 - QE PHE 92 far 15 100 15 - 1.7-8.3 HB3 GLU 113 - QE PHE 92 far 12 99 13 - 1.9-8.2 HB3 GLU 113 - QE PHE 392 far 10 99 10 - 2.8-12.9 HB3 PRO 112 - QE PHE 392 far 7 100 8 - 2.4-10.5 HB2 LEU 93 - QE PHE 92 far 4 83 5 - 2.9-7.0 QB ALA 61 - QE PHE 92 far 0 89 0 - 4.2-8.5 HG LEU 118 - QE PHE 92 far 0 73 0 - 5.2-9.7 HB3 PRO 109 - QE PHE 392 far 0 73 0 - 5.4-11.3 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 5.9-9.0 HG LEU 118 - QE PHE 392 far 0 73 0 - 6.0-11.8 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 7.4-12.3 HG LEU 122 - QE PHE 92 far 0 73 0 - 9.5-13.7 HB3 GLU 125 - QE PHE 92 far 0 71 0 - 10.0-19.6 Violated in 4 structures by 0.04 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 4.24 A increased from 3.99 A): 4 out of 14 assignments used, quality = 0.93: HB3 PRO 58 + QE PHE 392 OK 82 92 90 100 2.3-4.6 1.8/156=71, 2.3/110=59, 2175=53, ~169=49...(13) QB GLN 59 + QE PHE 92 OK 32 83 50 78 1.7-11.1 152/2.2=19, 170/2.2=18, 1620/1657=17, 2.5/111=16...(18) HB2 PRO 112 + QE PHE 92 OK 27 99 35 79 1.3-8.5 8264/8216=35, 152/2.2=33, 8265/2302=16, 4.9/112=13...(10) QB GLN 59 + QE PHE 392 OK 22 83 28 97 2.8-7.0 2.5/111=37, 5.4/156=33, 5.4/110=32, 5.4/2175=29...(18) HB2 PRO 112 - QE PHE 392 far 10 99 10 - 2.1-9.9 QB GLU 114 - QE PHE 392 far 7 73 10 - 3.7-9.2 QB GLN 105 - QE PHE 92 far 5 100 5 - 3.7-10.1 HB3 PRO 58 - QE PHE 92 far 2 92 3 - 3.7-9.2 QB GLU 114 - QE PHE 92 far 0 73 0 - 4.5-7.3 HG2 PRO 109 - QE PHE 392 far 0 90 0 - 5.4-12.4 HG2 PRO 109 - QE PHE 92 far 0 90 0 - 5.4-9.3 QB GLN 105 - QE PHE 392 far 0 100 0 - 7.0-13.3 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 7.8-11.3 HG3 PRO 97 - QE PHE 392 far 0 97 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 5.28 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.81: QB ALA 95 + QE PHE 92 OK 81 98 88 94 2.9-5.8 3311/167=55, 5.7/165=47, 1716/5.6=33, 1728/6.5=19...(13) QB ALA 95 - QE PHE 392 far 0 98 0 - 5.5-7.4 QG ARG 48 - QE PHE 392 far 0 100 0 - 8.5-13.6 QG ARG 48 - QE PHE 92 far 0 100 0 - 9.3-14.1 Violated in 2 structures by 0.05 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 2 out of 6 assignments used, quality = 0.88: QB ALA 116 + QE PHE 92 OK 83 90 93 99 1.7-5.4 176/2.2=70, 8208/8216=46, 2.1/3893=35, 1657=33...(18) QB ALA 116 + QE PHE 392 OK 31 90 45 75 1.7-7.8 8140/3354=27, 1657=20, 8208/2309=18, 2.9/964=13...(13) QG2 THR 56 - QE PHE 392 far 0 83 0 - 5.8-8.6 QG2 THR 56 - QE PHE 92 far 0 83 0 - 6.6-12.2 HG3 GLN 91 - QE PHE 392 far 0 90 0 - 6.9-12.2 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 7.1-10.0 Violated in 1 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 + QE PHE 92 far 7 100 8 - 3.0-4.8 QG2 VAL 88 + QE PHE 392 far 0 90 0 - 4.4-8.6 QG1 VAL 119 + QE PHE 392 far 0 100 0 - 4.9-8.6 QG2 VAL 88 + QE PHE 92 far 0 90 0 - 5.1-8.8 Violated in 19 structures by 0.61 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.22: QD2 LEU 93 + QE PHE 392 OK 22 60 48 78 1.8-8.6 3.1/158=30, 3318/3354=16, ~171=14, 3289/2.2=11...(15) QD2 LEU 93 - QE PHE 92 far 5 60 8 - 1.9-5.9 QD1 LEU 65 - QE PHE 392 far 0 92 0 - 3.6-6.8 QD1 LEU 65 - QE PHE 92 far 0 92 0 - 4.4-7.6 QD1 LEU 87 - QE PHE 392 far 0 60 0 - 9.0-13.3 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 9.5-13.3 Violated in 12 structures by 2.60 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 4.77 A increased from 3.82 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 96 + QE PHE 92 OK 90 100 90 100 2.5-5.2 2.1/167=89, 182/2.2=82, 3354=71, ~183=59...(13) QD1 LEU 96 - QE PHE 392 poor 20 100 20 - 3.8-8.2 Violated in 1 structures by 0.02 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 4.14 A increased from 3.90 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 62 + QE PHE 392 OK 87 100 88 100 1.6-4.8 8216=88, 8215/2.2=86, ~8306=50, 8209/8146=46...(27) QD2 LEU 62 + QE PHE 92 OK 65 100 68 96 2.0-7.3 2309=38, 147/2.2=35, 2.1/2302=20, 8212/4.4=16...(24) Violated in 1 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 = 0.30: QD2 LEU 96 + QE PHE 92 OK 30 100 30 100 3.2-6.1 3349=89, 183/2.2=62, 2.1/165=56, ~182=42...(8) QD2 LEU 96 - QE PHE 392 far 0 100 0 - 4.8-8.0 Violated in 16 structures by 0.77 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 0 out of 10 assignments used, quality = 0.00: HB2 PRO 58 + HZ PHE 392 far 7 100 8 - 3.2-5.2 HG2 GLU 114 + HZ PHE 392 far 2 100 3 - 3.6-12.8 HB2 PRO 58 + HZ PHE 92 far 0 100 0 - 3.9-10.6 QG GLN 105 + HZ PHE 92 far 0 97 0 - 4.6-12.6 HG2 GLN 101 + HZ PHE 92 far 0 92 0 - 5.7-11.5 HG2 GLU 114 + HZ PHE 92 far 0 100 0 - 6.0-11.1 QG GLN 105 + HZ PHE 392 far 0 97 0 - 6.6-14.4 HG2 GLU 60 + HZ PHE 92 far 0 89 0 - 7.3-17.9 HG2 GLU 60 + HZ PHE 392 far 0 89 0 - 7.6-13.2 HG2 GLN 101 + HZ PHE 392 far 0 92 0 - 7.9-15.1 Violated in 18 structures by 0.57 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 1 out of 13 assignments used, quality = 0.27: HG2 PRO 58 + HZ PHE 392 OK 27 87 35 90 3.0-6.3 2.3/170=39, ~156=32, ~2170=29, ~2175=27...(12) HG3 GLU 114 - HZ PHE 392 far 2 98 3 - 3.2-11.6 HB VAL 119 - HZ PHE 92 far 0 98 0 - 4.5-9.2 HG2 PRO 58 - HZ PHE 92 far 0 87 0 - 4.9-12.1 HB2 LEU 89 - HZ PHE 392 far 0 95 0 - 5.3-14.8 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 5.5-10.1 HB VAL 119 - HZ PHE 392 far 0 98 0 - 7.1-12.3 HB2 GLN 64 - HZ PHE 392 far 0 100 0 - 7.7-13.8 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 8.4-14.5 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 8.7-12.3 QB GLN 107 - HZ PHE 392 far 0 83 0 - 8.7-16.1 QB GLN 107 - HZ PHE 92 far 0 83 0 - 9.0-12.6 QG GLU 125 - HZ PHE 92 far 0 71 0 - 9.4-20.8 Violated in 16 structures by 0.82 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 13 assignments used, quality = 0.40: HB3 PRO 58 + HZ PHE 392 OK 40 92 45 97 1.6-6.5 2.3/169=62, ~156=34, 2175/2.2=32, ~2170=30...(13) QB GLN 59 - HZ PHE 392 poor 16 83 25 77 2.0-8.1 2.5/117=19, 6.4/169=17, 1620/8133=16, ~111=16...(12) QB GLN 59 - HZ PHE 92 poor 15 83 48 37 1.7-12.7 159/2.2=10, 152/3.8=10, ~111=7, 2.5/117=6...(7) HB2 PRO 112 - HZ PHE 92 far 5 99 5 - 3.1-10.0 QB GLU 114 - HZ PHE 392 far 0 73 0 - 4.4-11.0 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 4.4-11.6 HB3 PRO 58 - HZ PHE 92 far 0 92 0 - 5.5-10.5 QB GLN 105 - HZ PHE 92 far 0 100 0 - 5.5-11.8 QB GLU 114 - HZ PHE 92 far 0 73 0 - 5.7-8.8 HG2 PRO 109 - HZ PHE 392 far 0 90 0 - 5.9-15.2 QB GLN 105 - HZ PHE 392 far 0 100 0 - 6.8-16.0 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 7.7-10.7 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 8.0-13.8 Violated in 8 structures by 0.73 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 1 out of 15 assignments used, quality = 0.20: HB2 LEU 93 + HZ PHE 392 OK 20 83 30 81 2.6-11.3 158/2.2=52, ~164=39, ~112=11, ~3290=10...(8) HB3 GLU 113 - HZ PHE 92 poor 10 99 28 37 1.7-9.5 2274/8306=19, ~112=12, 7.1/178=11 QB ALA 61 - HZ PHE 392 far 9 89 10 - 3.5-6.4 HB3 PRO 112 - HZ PHE 92 far 7 100 8 - 3.7-10.0 HB3 PRO 112 - HZ PHE 392 far 5 100 5 - 3.2-12.2 HB3 GLU 113 - HZ PHE 392 far 2 99 3 - 3.6-14.4 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 4.4-8.7 HG LEU 118 - HZ PHE 392 far 0 73 0 - 5.5-14.3 HB3 PRO 109 - HZ PHE 392 far 0 73 0 - 5.6-14.1 QB ALA 61 - HZ PHE 92 far 0 89 0 - 5.9-10.0 HG LEU 118 - HZ PHE 92 far 0 73 0 - 6.2-10.7 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 7.6-11.4 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 8.1-14.5 HG LEU 122 - HZ PHE 92 far 0 73 0 - 9.7-15.8 HB3 GLU 125 - HZ PHE 92 far 0 71 0 - 10.0-21.6 Violated in 14 structures by 4.18 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 + HZ PHE 92 far 17 100 18 - 2.9-6.2 QG1 VAL 119 + HZ PHE 392 far 0 100 0 - 5.1-9.3 QG2 VAL 88 + HZ PHE 392 far 0 90 0 - 6.0-10.5 QG2 VAL 88 + HZ PHE 92 far 0 90 0 - 7.1-10.7 Violated in 18 structures by 1.17 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.82: QB ALA 116 + HZ PHE 92 OK 82 90 95 96 1.5-5.4 162/2.2=49, 8301/8306=40, 8133=31, ~3893=27...(14) QB ALA 116 - HZ PHE 392 far 16 90 18 - 2.1-8.9 QG2 THR 56 - HZ PHE 392 far 0 83 0 - 6.2-10.1 QG2 THR 56 - HZ PHE 92 far 0 83 0 - 8.0-14.2 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 9.2-12.2 HG3 GLN 91 - HZ PHE 392 far 0 90 0 - 9.3-14.8 Violated in 1 structures by 0.08 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 5.00 A increased from 4.21 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 115 + HZ PHE 92 OK 97 100 98 100 1.8-5.0 145/3.8=82, 1688/2.2=73, 4.6/176=64, 1679/182=55...(7) HG LEU 62 + HZ PHE 392 OK 41 92 45 100 3.2-9.9 2.1/8306=97, ~8216=68, ~166=37, ~2309=35...(10) QB ALA 115 - HZ PHE 392 poor 16 100 45 36 1.2-9.1 1688/2.2=21, 1687/3.8=9, 1683/171=8, 1688/113=3 HG LEU 62 - HZ PHE 92 far 16 92 18 - 3.2-12.5 Violated in 0 structures by 0.00 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.83 A increased from 3.23 A): 3 out of 4 assignments used, quality = 0.96: QB ALA 115 + QE PHE 92 OK 92 100 93 99 1.5-4.0 145/2.2=80, 1688=71, 1678/8216=36, 1679/165=29...(17) HG LEU 62 + QE PHE 392 OK 32 92 35 98 2.1-7.9 2.1/8216=62, ~8215=45, ~8306=42, ~147=24...(16) QB ALA 115 + QE PHE 392 OK 28 100 38 73 2.1-7.1 1688=20, 1678/2309=15, 1678/8216=13, 3.6/964=12...(15) HG LEU 62 - QE PHE 92 far 16 92 18 - 2.6-10.6 Violated in 1 structures by 0.00 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 119 + HZ PHE 92 far 0 97 0 - 4.1-7.2 QG2 VAL 119 + HZ PHE 392 far 0 97 0 - 5.6-11.4 HG LEU 65 + HZ PHE 392 far 0 90 0 - 7.4-10.9 HG LEU 65 + HZ PHE 92 far 0 90 0 - 7.6-13.3 Violated in 20 structures by 2.21 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.30: QD1 LEU 96 + HZ PHE 92 OK 30 100 30 99 1.8-6.6 2.1/183=79, 165/2.2=65, ~167=52, ~3349=50...(8) QD1 LEU 96 - HZ PHE 392 far 2 100 3 - 4.0-9.8 Violated in 16 structures by 1.06 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.22: QD2 LEU 96 + HZ PHE 92 OK 22 93 25 96 2.8-7.0 2.1/182=67, 167/2.2=66, ~165=40, ~3354=31...(7) QD2 LEU 96 - HZ PHE 392 far 0 93 0 - 5.8-9.3 Violated in 18 structures by 1.73 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 0 out of 8 assignments used, quality = 0.00: HD2 ARG 70 + HH2 TRP 372 poor 15 73 20 - 3.0-11.2 HD2 ARG 44 + HH2 TRP 72 far 4 81 5 - 3.7-11.7 HD2 ARG 70 + HH2 TRP 72 far 2 73 3 - 4.0-8.8 HD2 ARG 44 + HH2 TRP 372 far 0 81 0 - 4.5-14.2 HD3 PRO 75 + HH2 TRP 372 far 0 68 0 - 5.1-14.3 HD3 PRO 75 + HH2 TRP 72 far 0 68 0 - 5.6-10.5 QD ARG 74 + HH2 TRP 372 far 0 98 0 - 6.5-13.5 QD ARG 74 + HH2 TRP 72 far 0 98 0 - 8.1-11.7 Violated in 12 structures by 0.54 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.20: HD2 ARG 44 + HZ2 TRP 72 OK 20 83 35 71 1.7-9.4 ~1836=31, ~263=24, 1.8/186=19, ~253=16...(6) HD2 ARG 70 - HZ2 TRP 372 poor 18 71 25 - 1.9-12.6 HD2 ARG 44 - HZ2 TRP 372 far 6 83 8 - 3.9-12.3 HD2 ARG 70 - HZ2 TRP 72 far 0 71 0 - 5.2-8.5 HD3 PRO 75 - HZ2 TRP 372 far 0 71 0 - 7.5-14.9 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 7.6-12.2 QD ARG 74 - HZ2 TRP 372 far 0 99 0 - 7.8-14.3 QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 9.2-12.6 Violated in 13 structures by 2.01 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 4.06 A increased from 3.82 A): 2 out of 6 assignments used, quality = 0.80: HB2 CYS 69 + HZ2 TRP 72 OK 72 99 83 89 1.3-4.5 1.8/188=46, 3.0/2538=40, 200/2.5=36, 2550=15...(8) HD3 ARG 44 + HZ2 TRP 72 OK 27 100 30 89 2.2-8.4 1.8/185=73, 1836/2.8=37, ~263=22, 1833=12 HD3 ARG 44 - HZ2 TRP 372 far 15 100 15 - 3.2-12.8 HB2 CYS 69 - HZ2 TRP 372 poor 14 99 23 61 1.9-9.7 5.9/139=24, 1.8/188=15, 4.7/195=12, 200/2.5=12...(8) HG2 MET 83 - HZ2 TRP 372 far 0 93 0 - 4.5-13.2 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 5.8-11.7 Violated in 5 structures by 0.22 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 4.63 A increased from 3.90 A): 1 out of 4 assignments used, quality = 0.57: HB3 CYS 69 + HZ2 TRP 72 OK 57 68 88 95 1.0-4.9 1.8/186=58, 3.0/2538=51, ~200=35, ~253=19...(9) HB3 CYS 69 - HZ2 TRP 372 poor 19 68 35 80 1.7-9.2 5.9/139=33, 6.8/2531=28, 4.7/195=16, ~200=12...(11) QB GLU 90 - HZ2 TRP 372 far 17 97 18 - 2.8-10.7 QB GLU 90 - HZ2 TRP 72 far 2 97 3 - 3.3-9.9 Violated in 4 structures by 0.17 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: HB2 LEU 89 + HZ2 TRP 372 far 0 71 0 - 5.7-13.9 HG2 PRO 40 + HZ2 TRP 72 far 0 73 0 - 6.0-10.8 HG2 GLU 41 + HZ2 TRP 372 far 0 71 0 - 6.9-17.2 HG2 GLU 41 + HZ2 TRP 72 far 0 71 0 - 7.3-11.7 HB2 LEU 89 + HZ2 TRP 72 far 0 71 0 - 7.7-14.0 HG2 PRO 40 + HZ2 TRP 372 far 0 73 0 - 7.8-15.5 HG3 GLU 76 + HZ2 TRP 72 far 0 99 0 - 8.5-16.4 HB2 GLN 64 + HZ2 TRP 372 far 0 99 0 - 8.8-16.2 Violated in 20 structures by 2.60 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 0 out of 18 assignments used, quality = 0.00: HG LEU 87 + HZ2 TRP 372 poor 19 68 28 - 1.5-8.2 HG LEU 87 + HZ2 TRP 72 far 12 68 18 - 2.4-6.8 HG LEU 86 + HZ2 TRP 372 far 9 76 13 - 2.1-13.7 HB2 LEU 86 + HZ2 TRP 372 far 4 87 5 - 3.8-14.3 QB LEU 84 + HZ2 TRP 72 far 3 65 5 - 3.6-9.2 QB LEU 84 + HZ2 TRP 372 far 2 65 3 - 3.8-9.0 HG LEU 86 + HZ2 TRP 72 far 0 76 0 - 4.2-10.3 HB3 GLU 41 + HZ2 TRP 72 far 0 95 0 - 4.9-9.4 HB2 LEU 86 + HZ2 TRP 72 far 0 87 0 - 5.0-11.0 HB3 GLU 41 + HZ2 TRP 372 far 0 95 0 - 5.3-14.3 HB2 LEU 45 + HZ2 TRP 372 far 0 65 0 - 6.0-17.7 QE MET 83 + HZ2 TRP 372 far 0 98 0 - 6.6-12.1 HB3 ARG 74 + HZ2 TRP 372 far 0 92 0 - 6.8-13.9 QE MET 83 + HZ2 TRP 72 far 0 98 0 - 6.9-10.3 HB3 ARG 74 + HZ2 TRP 72 far 0 92 0 - 7.9-11.6 QB ARG 48 + HZ2 TRP 72 far 0 100 0 - 8.5-12.6 HB2 LEU 45 + HZ2 TRP 72 far 0 65 0 - 8.7-12.4 QB ARG 48 + HZ2 TRP 372 far 0 100 0 - 9.1-14.1 Violated in 4 structures by 0.09 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 0 out of 10 assignments used, quality = 0.00: HB3 LEU 86 + HZ2 TRP 372 far 3 100 3 - 3.6-14.3 ?HB3 LEU 73 + HZ2 TRP 372 far 2 84 3 - 3.6-9.4 ?HB3 LEU 73 + HZ2 TRP 72 far 2 84 3 - 3.9-6.6 HB3 LEU 86 + HZ2 TRP 72 far 0 100 0 - 4.4-11.6 HB3 LEU 65 + HZ2 TRP 372 far 0 97 0 - 5.1-12.0 HB3 LEU 65 + HZ2 TRP 72 far 0 97 0 - 5.6-9.8 HB3 LEU 89 + HZ2 TRP 372 far 0 100 0 - 6.1-14.3 HB3 LEU 89 + HZ2 TRP 72 far 0 100 0 - 7.5-12.8 HB3 LEU 62 + HZ2 TRP 372 far 0 73 0 - 9.4-15.8 HB3 LEU 62 + HZ2 TRP 72 far 0 73 0 - 9.8-16.0 Violated in 17 structures by 0.65 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.59: QD2 LEU 87 + HZ2 TRP 372 OK 37 100 40 92 1.5-5.6 8227=55, 204/2.5=34, 8228/5.0=31, 4.0/121=17...(13) QD2 LEU 87 + HZ2 TRP 72 OK 36 100 43 85 1.5-5.4 204/2.5=44, 4.0/121=22, ~3095=20, ~203=16...(11) ?HB3 LEU 73 - HZ2 TRP 372 far 2 100 3 - 3.6-9.4 ?HB3 LEU 73 - HZ2 TRP 72 far 2 100 3 - 3.9-6.6 HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 6.3-11.2 HG LEU 65 - HZ2 TRP 372 far 0 65 0 - 7.4-12.9 Violated in 6 structures by 0.13 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 1 out of 10 assignments used, quality = 0.20: QD2 LEU 86 + HZ2 TRP 372 OK 20 99 23 91 1.1-9.5 3078=58, 259/2.8=57, 224/5.0=37, 6.9/8227=13 QD2 LEU 86 - HZ2 TRP 72 far 12 99 13 - 2.1-7.1 ?HB3 LEU 73 - HZ2 TRP 72 far 7 100 8 - 3.9-6.6 QG1 VAL 88 - HZ2 TRP 372 far 5 97 5 - 3.8-10.4 ?HB3 LEU 73 - HZ2 TRP 372 far 2 100 3 - 3.6-9.4 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 5.9-9.5 QG2 VAL 77 - HZ2 TRP 372 far 0 97 0 - 6.4-12.6 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 6.7-11.0 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 7.4-12.4 QG1 VAL 77 - HZ2 TRP 372 far 0 99 0 - 7.7-11.0 Violated in 14 structures by 2.09 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 86 + HZ2 TRP 372 far 9 71 13 - 1.7-11.9 ?HB3 LEU 73 + HZ2 TRP 72 far 5 92 5 - 3.9-6.6 ?HB3 LEU 73 + HZ2 TRP 372 far 2 92 3 - 3.6-9.4 QD1 LEU 86 + HZ2 TRP 72 far 2 71 3 - 3.3-9.6 Violated in 13 structures by 0.46 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 0 out of 8 assignments used, quality = 0.00: HB3 ARG 44 + HZ2 TRP 72 poor 20 100 20 - 3.8-7.1 QD1 LEU 73 + HZ2 TRP 372 far 14 96 15 - 3.9-8.8 QD1 LEU 73 + HZ2 TRP 72 far 12 96 13 - 3.4-6.9 ?HB3 LEU 73 + HZ2 TRP 72 poor 8 41 20 - 3.9-6.6 HB3 ARG 44 + HZ2 TRP 372 far 7 100 8 - 1.7-12.5 ?HB3 LEU 73 + HZ2 TRP 372 far 3 41 8 - 3.6-9.4 QD2 LEU 62 + HZ2 TRP 72 far 0 99 0 - 7.0-12.9 QD2 LEU 62 + HZ2 TRP 372 far 0 99 0 - 8.9-12.7 Violated in 1 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 4.99 A increased from 3.99 A): 2 out of 2 assignments used, quality = 0.88: QD2 LEU 73 + HZ2 TRP 72 OK 83 99 85 99 2.9-5.5 207/2.5=71, 218/4.3=45, 211/5.0=38, 8187/3078=35...(15) QD2 LEU 73 + HZ2 TRP 372 OK 29 99 33 92 2.9-7.5 262/2.8=68, 3134/8227=27, 207/2.5=18, ~206=17...(13) Violated in 2 structures by 0.04 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 0 out of 2 assignments used, quality = 0.00: HG3 ARG 44 + HZ2 TRP 72 far 10 97 10 - 2.9-8.1 HG3 ARG 44 + HZ2 TRP 372 far 7 97 8 - 3.9-12.2 Violated in 17 structures by 1.80 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 5.02 A increased from 4.23 A): 2 out of 6 assignments used, quality = 0.87: HB2 CYS 69 + HH2 TRP 72 OK 83 99 85 99 1.7-5.7 186/2.5=57, ~213=50, ~188=44, ~2538=36...(11) HB2 CYS 69 + HH2 TRP 372 OK 28 99 45 62 2.3-10.0 ~188=15, 4.7/195=11, 186/2.5=11, 2563/3095=10...(10) HD3 ARG 44 - HH2 TRP 72 far 17 100 18 - 2.8-10.8 HD3 ARG 44 - HH2 TRP 372 far 17 100 18 - 3.7-12.6 HG2 MET 83 - HH2 TRP 372 far 12 93 13 - 3.7-11.3 HG2 MET 83 - HH2 TRP 72 far 7 93 8 - 4.2-9.5 Violated in 1 structures by 0.01 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: QB GLU 90 + HH2 TRP 372 far 5 100 5 - 3.1-10.8 HG3 GLN 71 + HH2 TRP 372 far 0 65 0 - 4.8-15.7 QB GLU 90 + HH2 TRP 72 far 0 100 0 - 5.2-10.0 HG3 GLN 71 + HH2 TRP 72 far 0 65 0 - 6.7-11.6 Violated in 20 structures by 2.52 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 11 assignments used, quality = 0.00: HG3 GLU 85 + HH2 TRP 372 far 2 98 3 - 4.6-15.4 HG3 GLU 67 + HH2 TRP 372 far 2 93 3 - 4.5-13.6 HB2 LEU 89 + HH2 TRP 372 far 0 100 0 - 4.7-13.8 HG2 PRO 40 + HH2 TRP 372 far 0 100 0 - 5.5-16.6 HG3 GLU 85 + HH2 TRP 72 far 0 98 0 - 6.4-11.9 HG2 PRO 40 + HH2 TRP 72 far 0 100 0 - 6.4-12.1 HG3 GLU 67 + HH2 TRP 72 far 0 93 0 - 6.9-11.9 HB2 LEU 89 + HH2 TRP 72 far 0 100 0 - 7.6-13.7 HG3 GLU 76 + HH2 TRP 72 far 0 90 0 - 8.0-15.2 HG3 GLU 76 + HH2 TRP 372 far 0 90 0 - 9.3-15.5 HB2 GLN 64 + HH2 TRP 372 far 0 92 0 - 9.6-16.6 Violated in 18 structures by 1.19 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.93 A increased from 4.15 A): 2 out of 15 assignments used, quality = 0.70: HG LEU 87 + HH2 TRP 72 OK 56 68 83 99 1.8-5.8 3.7/120=74, 2.1/204=56, 2.1/3095=49, ~192=31...(12) HG LEU 87 + HH2 TRP 372 OK 32 68 50 94 1.1-7.7 ~8227=61, 2.1/204=44, ~192=31, 2.1/3095=23...(12) QB LEU 84 - HH2 TRP 72 poor 20 65 30 - 1.6-7.5 QB LEU 84 - HH2 TRP 372 poor 16 65 40 61 3.1-9.5 2998/3078=15, 3114/204=13, 8272/3095=12, 3114/3090=11...(11) HG LEU 86 - HH2 TRP 372 far 9 76 13 - 2.5-12.8 HG LEU 86 - HH2 TRP 72 far 8 76 10 - 3.6-9.7 HB2 LEU 86 - HH2 TRP 72 far 7 87 8 - 4.3-10.7 HB3 GLU 41 - HH2 TRP 372 far 2 95 3 - 3.4-15.9 HB2 LEU 86 - HH2 TRP 372 far 0 87 0 - 5.1-13.0 HB3 ARG 74 - HH2 TRP 372 far 0 92 0 - 5.1-12.8 QE MET 83 - HH2 TRP 372 far 0 98 0 - 5.7-11.1 QE MET 83 - HH2 TRP 72 far 0 98 0 - 5.8-8.6 HB2 LEU 45 - HH2 TRP 372 far 0 65 0 - 6.4-19.3 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 6.5-11.4 HB3 ARG 74 - HH2 TRP 72 far 0 92 0 - 6.6-10.7 Violated in 1 structures by 0.02 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 2 out of 6 assignments used, quality = 0.68: QD2 LEU 87 + HH2 TRP 72 OK 48 100 58 84 1.4-4.7 4.0/120=30, 3090=27, 192/2.5=22, 2.1/3095=22...(11) QD2 LEU 87 + HH2 TRP 372 OK 38 100 48 80 1.4-5.5 8227/2.5=43, 8228/4.3=25, 3090=20, 215/2.4=11...(12) ?HB3 LEU 73 - HH2 TRP 72 far 12 100 13 - 2.9-5.9 ?HB3 LEU 73 - HH2 TRP 372 far 10 100 10 - 1.4-8.9 HG LEU 65 - HH2 TRP 72 far 0 65 0 - 6.8-12.6 HG LEU 65 - HH2 TRP 372 far 0 65 0 - 7.4-12.3 Violated in 6 structures by 0.13 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 4.40 A increased from 3.91 A): 3 out of 12 assignments used, quality = 0.96: QD1 LEU 87 + HH2 TRP 72 OK 87 100 88 99 1.6-5.6 4.0/120=57, 3095=57, 2.1/204=53, 2.1/203=33...(17) ?HB3 LEU 73 + HH2 TRP 72 OK 45 95 65 74 2.9-5.9 209/4.3=31, 990/195=31, 216/2.4=25, 1932/207=13...(6) QD1 LEU 87 + HH2 TRP 372 OK 40 100 43 95 1.6-7.3 ~8227=50, 2.1/204=42, 3095=27, ~192=26...(18) QD1 LEU 84 - HH2 TRP 72 far 18 100 18 - 3.0-7.5 QD1 LEU 84 - HH2 TRP 372 poor 12 100 28 44 3.1-8.4 3067/1787=15, 2.3/203=9, 2997/206=9, 3067/207=8...(8) ?HB3 LEU 73 - HH2 TRP 372 poor 6 95 23 28 1.4-8.9 990/195=15, 1918/206=5, 1932/207=3, 209/4.3=2...(6) QD1 LEU 65 - HH2 TRP 372 far 2 93 3 - 4.5-10.7 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 5.9-11.6 QD2 LEU 89 - HH2 TRP 372 far 0 100 0 - 6.2-13.3 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 6.3-10.5 QD2 LEU 45 - HH2 TRP 372 far 0 97 0 - 8.1-17.5 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 9.1-14.5 Violated in 0 structures by 0.00 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 5.03 A increased from 4.47 A): 2 out of 8 assignments used, quality = 0.83: QD1 LEU 73 + HH2 TRP 72 OK 72 96 75 100 1.7-5.8 2.1/207=75, 217/2.4=51, ~218=45, ~198=38...(20) QD1 LEU 73 + HH2 TRP 372 OK 41 96 48 90 1.7-7.5 8280/3090=34, 217/2.4=25, 2.1/207=19, 3115/3095=18...(19) ?HB3 LEU 73 - HH2 TRP 372 poor 13 41 33 - 1.4-8.9 ?HB3 LEU 73 - HH2 TRP 72 poor 8 41 83 22 2.9-5.9 210/4.3=10, 217/2.4=7, 1777/207=5 HB3 ARG 44 - HH2 TRP 372 far 5 100 5 - 3.7-14.2 HB3 ARG 44 - HH2 TRP 72 far 0 100 0 - 6.0-9.4 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 7.7-13.9 QD2 LEU 62 - HH2 TRP 372 far 0 99 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 2 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + HH2 TRP 72 OK 89 99 93 98 1.5-4.3 218/2.4=46, 198/2.5=36, 211/4.3=30, 2.1/206=30...(18) QD2 LEU 73 + HH2 TRP 372 OK 22 99 25 90 2.1-7.3 262/5.0=30, 8186/3095=23, 3134/204=17, 2.1/206=17...(21) Violated in 2 structures by 0.01 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.37 A increased from 4.11 A): 1 out of 4 assignments used, quality = 0.84: ?HB3 LEU 73 + HE3 TRP 72 OK 84 100 95 89 1.6-4.9 753/6.3=37, 991/136=33, 1894/211=32, 1896/1934=22...(8) ?HB3 LEU 73 - HE3 TRP 372 poor 12 100 23 53 1.9-9.1 991/136=11, 1894/211=11, 1895/210=10, 1906/6.4=10...(10) QD2 LEU 68 - HE3 TRP 372 far 0 90 0 - 4.5-13.9 QD2 LEU 68 - HE3 TRP 72 far 0 90 0 - 5.6-10.1 Violated in 2 structures by 0.03 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.38 A increased from 4.12 A): 2 out of 12 assignments used, quality = 0.93: ?HB3 LEU 73 + HE3 TRP 72 OK 90 96 95 98 1.6-4.9 2556/123=69, 2636/4.2=49, 990/136=46, 216/2.5=36...(11) HG LEU 73 + HE3 TRP 72 OK 30 60 50 98 1.2-5.4 3.0/125=60, 2.1/211=52, 2.1/210=43, ~218=34...(14) QD1 LEU 87 - HE3 TRP 372 poor 15 76 20 - 2.6-9.1 QD1 LEU 84 - HE3 TRP 72 far 9 76 13 - 3.2-8.5 QD1 LEU 84 - HE3 TRP 372 poor 9 76 30 40 2.3-8.8 8312/8.8=12, 3067/8.8=10, 3109/8228=7, 2997/210=7...(7) HG LEU 73 - HE3 TRP 372 far 8 60 13 - 3.1-9.8 ?HB3 LEU 73 - HE3 TRP 372 poor 7 96 23 31 1.9-9.1 990/136=15, 1918/210=5, 754/6.4=4, 1931/211=3...(9) QD1 LEU 87 - HE3 TRP 72 far 6 76 8 - 3.7-6.8 QD2 LEU 89 - HE3 TRP 72 far 0 71 0 - 7.8-14.8 QD1 LEU 65 - HE3 TRP 372 far 0 98 0 - 8.1-13.4 QD2 LEU 89 - HE3 TRP 372 far 0 71 0 - 8.3-16.9 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 9.4-13.3 Violated in 1 structures by 0.01 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.48 A increased from 4.21 A): 2 out of 6 assignments used, quality = 0.81: QD1 LEU 73 + HE3 TRP 72 OK 72 99 73 100 2.1-4.9 3.1/125=61, 2.1/211=55, 8280/8228=45, 217/2.5=44...(17) QD1 LEU 73 + HE3 TRP 372 OK 33 99 40 84 1.6-8.0 3110/8228=23, 217/2.5=21, 2.1/211=18, 1925=15...(18) ?HB3 LEU 73 - HE3 TRP 72 poor 13 40 95 34 1.6-4.9 755/6.3=9, 283/5.7=8, 217/2.5=7, 1777/211=5...(8) ?HB3 LEU 73 - HE3 TRP 372 poor 12 40 30 - 1.9-9.1 HB3 ARG 44 - HE3 TRP 372 far 0 99 0 - 6.0-14.5 HB3 ARG 44 - HE3 TRP 72 far 0 99 0 - 7.0-9.6 Violated in 2 structures by 0.03 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.53 A increased from 4.26 A): 2 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + HE3 TRP 72 OK 88 99 90 100 1.9-4.7 3.1/125=62, 218/2.5=54, 2.1/210=46, 207/4.3=44...(16) QD2 LEU 73 + HE3 TRP 372 OK 30 99 33 92 1.6-8.1 262/5.3=35, 106/6.4=32, 3134/8228=31, 2.1/210=21...(18) Violated in 0 structures by 0.00 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: HB2 TRP 72 + HZ3 TRP 372 far 2 100 3 - 3.3-12.2 HB2 TRP 72 + HZ3 TRP 72 far 0 100 0 - 4.9-6.3 Violated in 20 structures by 1.70 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.21: HA CYS 69 + HZ3 TRP 72 OK 21 90 25 92 2.4-6.9 123/2.5=73, 2538/4.3=30, ~200=23, 2537/6.6=19...(7) HA CYS 69 - HZ3 TRP 372 far 2 90 3 - 3.6-10.2 Violated in 13 structures by 0.72 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 372 far 2 100 3 - 2.2-13.3 QB PRO 40 + HZ3 TRP 372 far 1 57 3 - 2.5-14.7 QB PRO 40 + HZ3 TRP 72 far 0 57 0 - 4.7-9.3 HB3 TRP 72 + HZ3 TRP 72 far 0 100 0 - 5.6-6.4 HD3 ARG 78 + HZ3 TRP 72 far 0 99 0 - 5.9-14.8 HD3 ARG 78 + HZ3 TRP 372 far 0 99 0 - 8.4-17.1 HB2 ASP 37 + HZ3 TRP 372 far 0 68 0 - 8.9-23.7 Violated in 20 structures by 1.44 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 4.16 A increased from 3.92 A): 3 out of 6 assignments used, quality = 0.89: QD2 LEU 87 + HZ3 TRP 72 OK 63 100 68 93 1.7-5.4 204/2.4=48, 192/4.3=24, ~3095=24, 3089=24...(12) ?HB3 LEU 73 + HZ3 TRP 72 OK 48 100 88 55 1.4-5.0 1894/218=26, 1895/217=18, 1896/1934=12, 1906/8.5=11...(6) QD2 LEU 87 + HZ3 TRP 372 OK 43 100 45 96 1.6-6.1 8228/2.5=66, 8227/4.3=48, 204/2.4=38, 8223/1925=16...(12) ?HB3 LEU 73 - HZ3 TRP 372 poor 9 100 30 31 1.6-8.8 1894/218=9, 1895/217=9, 1895/1925=7, 1906/8.6=4...(7) HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 8.7-14.7 HG LEU 65 - HZ3 TRP 372 far 0 76 0 - 9.1-14.2 Violated in 1 structures by 0.00 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.30 A increased from 4.04 A): 4 out of 12 assignments used, quality = 0.95: ?HB3 LEU 73 + HZ3 TRP 72 OK 83 96 93 93 1.4-5.0 2556/213=60, 209/2.5=59, 2636/6.4=32, 205/2.4=14...(7) HG LEU 73 + HZ3 TRP 72 OK 45 60 75 99 1.2-5.0 2.1/218=55, 2.1/217=44, ~207=37, ~125=34...(18) QD1 LEU 87 + HZ3 TRP 72 OK 34 76 50 89 1.6-6.0 ~204=31, 3095/2.4=30, 2.1/215=29, ~3090=26...(11) QD1 LEU 87 + HZ3 TRP 372 OK 21 76 33 86 2.1-8.2 ~8228=45, ~204=25, 2.1/215=20, ~3090=20...(11) QD1 LEU 84 - HZ3 TRP 372 poor 13 76 48 35 1.7-8.4 8312/1925=11, 2997/217=7, 3067/218=7, ~203=6...(8) HG LEU 73 - HZ3 TRP 372 poor 12 60 20 - 2.8-9.2 QD1 LEU 84 - HZ3 TRP 72 poor 11 76 35 42 1.5-7.1 3067/218=21, 2997/217=15, 1933/215=5, 8312/1925=5 ?HB3 LEU 73 - HZ3 TRP 372 lone 5 96 33 16 1.6-8.8 1918/217=5, 209/2.5=4, 1931/218=4, 8277/1925=2 QD1 LEU 65 - HZ3 TRP 372 far 0 98 0 - 6.5-12.6 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 6.8-12.8 QD2 LEU 89 - HZ3 TRP 372 far 0 71 0 - 7.6-15.0 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 8.1-12.4 Violated in 0 structures by 0.00 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 7 assignments used, quality = 0.96: QD1 LEU 73 + HZ3 TRP 72 OK 92 100 93 100 1.3-4.7 2.1/218=57, 210/2.5=41, ~207=39, ~125=34...(23) QD1 LEU 73 + HZ3 TRP 372 OK 44 100 55 80 1.8-6.9 2.1/218=19, 210/2.5=19, 206/2.4=19, 8280/3089=17...(19) ?HB3 LEU 73 - HZ3 TRP 372 poor 14 40 35 - 1.6-8.8 ?HB3 LEU 73 - HZ3 TRP 72 poor 11 40 93 28 1.4-5.0 210/2.5=10, 206/2.4=5, 1777/218=5, 283/8.1=4...(6) HB3 ARG 44 - HZ3 TRP 372 far 0 97 0 - 5.5-15.2 HB3 ARG 44 - HZ3 TRP 72 far 0 97 0 - 7.1-10.2 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HZ3 TRP 72 OK 99 100 100 99 1.4-4.0 207/2.4=56, 211/2.5=46, 2.1/217=44, ~125=32...(21) QD2 LEU 73 + HZ3 TRP 372 OK 33 100 40 84 1.5-7.6 262/5.9=27, 2.1/217=21, 211/2.5=15, 207/2.4=14...(20) Violated in 0 structures by 0.00 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 2.6-3.7 3.9=100 HB2 TRP 72 - HD1 TRP 372 far 0 92 0 - 5.7-12.7 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 1 out of 8 assignments used, quality = 0.78: HB3 TRP 72 + HD1 TRP 72 OK 78 97 100 80 2.5-3.2 3.9=59, 2633/223=28, 2640/5.4=19, 251/2.6=16 QB PRO 40 - HD1 TRP 72 poor 13 89 30 50 2.0-4.7 1567=31, 5.1/52=19, 230/3.9=5, 251/2.6=4 HA ARG 44 - HD1 TRP 72 far 0 83 0 - 3.6-7.2 HA ARG 44 - HD1 TRP 372 far 0 83 0 - 4.7-13.4 HD3 ARG 78 - HD1 TRP 372 far 0 85 0 - 5.4-20.4 HB3 TRP 72 - HD1 TRP 372 far 0 97 0 - 5.7-12.2 QB PRO 40 - HD1 TRP 372 far 0 89 0 - 7.6-13.2 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 8.1-20.0 Violated in 2 structures by 0.01 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 0 out of 7 assignments used, quality = 0.00: HG2 PRO 40 + HD1 TRP 72 far 2 76 3 - 3.4-6.4 HG2 GLU 41 + HD1 TRP 72 far 0 68 0 - 5.5-7.6 HG3 GLU 76 + HD1 TRP 72 far 0 99 0 - 6.4-16.1 HB2 LEU 89 + HD1 TRP 372 far 0 73 0 - 8.4-18.6 HG2 GLU 41 + HD1 TRP 372 far 0 68 0 - 8.7-16.8 HG2 PRO 40 + HD1 TRP 372 far 0 76 0 - 9.3-16.2 HG3 GLU 76 + HD1 TRP 372 far 0 99 0 - 9.7-15.5 Violated in 19 structures by 1.66 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 0 out of 9 assignments used, quality = 0.00: QB GLU 67 + HD1 TRP 372 far 4 89 5 - 3.6-14.7 HG3 PRO 40 + HD1 TRP 72 far 0 99 0 - 4.3-7.3 QB PRO 75 + HD1 TRP 372 far 0 90 0 - 6.3-16.2 QB GLU 67 + HD1 TRP 72 far 0 89 0 - 6.4-10.8 QB GLU 85 + HD1 TRP 372 far 0 87 0 - 8.0-16.6 HG3 PRO 40 + HD1 TRP 372 far 0 99 0 - 8.0-16.7 QB PRO 75 + HD1 TRP 72 far 0 90 0 - 8.1-13.1 HB3 PRO 38 + HD1 TRP 72 far 0 71 0 - 8.4-11.8 QB GLU 85 + HD1 TRP 72 far 0 87 0 - 9.7-16.0 Violated in 19 structures by 1.41 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.97 A increased from 3.17 A): 1 out of 9 assignments used, quality = 0.87: QB ALA 43 + HD1 TRP 72 OK 87 95 93 99 1.6-3.9 1651=89, 2633/3.9=45, 3.6/54=43, 258/2.6=42...(9) QB ALA 43 - HD1 TRP 372 far 5 95 5 - 2.8-12.0 ?HB3 LEU 73 - HD1 TRP 372 far 2 45 5 - 1.9-10.6 QG ARG 46 - HD1 TRP 372 far 0 71 0 - 5.8-18.0 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 6.8-11.2 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 8.2-11.3 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 8.6-13.1 QG ARG 48 - HD1 TRP 372 far 0 100 0 - 10.0-15.8 Violated in 3 structures by 0.04 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 0 out of 10 assignments used, quality = 0.00: QD2 LEU 86 - HD1 TRP 372 poor 17 93 25 71 1.8-13.1 259/2.6=56, 193/5.0=35 ?HB3 LEU 73 - HD1 TRP 372 far 5 100 5 - 1.9-10.6 QD2 LEU 86 - HD1 TRP 72 far 2 93 3 - 4.1-10.6 QG2 VAL 77 - HD1 TRP 372 far 2 87 3 - 4.0-13.0 QG1 VAL 77 - HD1 TRP 372 far 0 100 0 - 5.0-11.0 QG2 VAL 77 - HD1 TRP 72 far 0 87 0 - 5.5-12.3 QG1 VAL 77 - HD1 TRP 72 far 0 100 0 - 6.5-11.1 QG1 VAL 88 - HD1 TRP 372 far 0 100 0 - 7.0-13.9 QG1 VAL 88 - HD1 TRP 72 far 0 100 0 - 9.5-13.3 Violated in 9 structures by 0.78 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 86 + HD1 TRP 372 far 10 97 10 - 2.7-15.2 ?HB3 LEU 73 + HD1 TRP 372 far 5 91 5 - 1.9-10.6 QD1 LEU 86 + HD1 TRP 72 far 0 97 0 - 4.8-13.0 Violated in 16 structures by 1.30 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.23: HB3 ARG 44 + HD1 TRP 72 OK 23 97 25 93 2.8-5.8 261/2.6=49, 3.8/54=44, 1825/1651=36, 5.0/648=27...(7) QD1 LEU 73 - HD1 TRP 372 far 6 73 8 - 3.1-11.0 ?HB3 LEU 73 - HD1 TRP 372 far 2 43 5 - 1.9-10.6 QD1 LEU 73 - HD1 TRP 72 far 2 73 3 - 4.2-8.2 HB3 ARG 44 - HD1 TRP 372 far 0 97 0 - 5.0-12.2 Violated in 15 structures by 0.73 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HD1 TRP 372 far 15 99 15 - 1.5-9.7 QD2 LEU 73 + HD1 TRP 72 far 0 99 0 - 5.8-7.5 Violated in 15 structures by 1.28 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 352 OK 96 96 100 100 2.0-3.5 241/2.2=81, ~40=63, 2728/8114=62, 2.3/231=56...(17) HD3 PRO 97 - QE TYR 52 far 0 96 0 - 7.0-13.3 QD ARG 103 - QE TYR 352 far 0 100 0 - 8.1-11.3 QD ARG 124 - QE TYR 352 far 0 65 0 - 9.1-13.6 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.99 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QE TYR 52 OK 100 100 100 100 3.9-3.9 3.9=100 HB2 ASP 120 - QE TYR 352 far 0 71 0 - 5.0-10.2 QB TYR 52 - QE TYR 352 far 0 100 0 - 7.2-11.3 HB2 ASP 120 - QE TYR 52 far 0 71 0 - 9.2-15.7 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 1 out of 8 assignments used, quality = 0.40: HB2 PRO 58 + QE TYR 52 OK 40 95 43 100 1.8-5.2 2.3/46=77, 3.0/48=63, ~42=38, 2131/8189=35...(13) HG2 GLU 60 - QE TYR 352 far 0 100 0 - 5.6-16.6 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 5.6-20.7 QG GLN 105 - QE TYR 52 far 0 99 0 - 6.5-16.8 HG2 GLU 60 - QE TYR 52 far 0 100 0 - 6.5-9.8 HB2 PRO 58 - QE TYR 352 far 0 95 0 - 7.6-9.1 HB2 PRO 98 - QE TYR 352 far 0 99 0 - 9.1-10.3 QG GLN 105 - QE TYR 352 far 0 99 0 - 9.8-12.8 Violated in 9 structures by 0.47 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 2 out of 9 assignments used, quality = 0.97: HG2 PRO 97 + QE TYR 352 OK 93 99 95 98 2.0-3.3 243/2.2=45, 2.3/228=39, ~40=30, 3385/237=30...(15) QG GLU 54 + QE TYR 52 OK 55 93 65 91 1.9-3.9 2190=51, 3.4/2183=37, 2191/2.2=30, 2.1/2193=26...(10) HG2 PRO 58 - QE TYR 52 far 0 89 0 - 3.6-4.8 HB VAL 119 - QE TYR 352 far 0 99 0 - 4.6-6.4 HG2 PRO 58 - QE TYR 352 far 0 89 0 - 6.3-11.0 QG GLU 125 - QE TYR 352 far 0 68 0 - 7.7-15.1 HG2 PRO 97 - QE TYR 52 far 0 99 0 - 8.2-14.5 HB VAL 119 - QE TYR 52 far 0 99 0 - 9.2-13.3 HG3 GLU 114 - QE TYR 52 far 0 99 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 0 out of 14 assignments used, quality = 0.00: HB3 PRO 58 + QE TYR 52 poor 17 63 28 - 3.1-5.2 QB GLU 54 + QE TYR 52 far 6 60 10 - 2.5-5.2 HG3 GLN 101 + QE TYR 52 far 2 99 3 - 3.2-15.4 HB3 PRO 97 + QE TYR 352 far 0 96 0 - 3.6-5.0 HB2 GLN 101 + QE TYR 52 far 0 97 0 - 5.2-17.2 QB GLU 99 + QE TYR 352 far 0 100 0 - 5.5-7.2 HG3 GLN 101 + QE TYR 352 far 0 99 0 - 5.6-8.0 HB2 GLN 101 + QE TYR 352 far 0 97 0 - 6.2-8.0 HB3 PRO 97 + QE TYR 52 far 0 96 0 - 6.9-16.0 HB2 GLU 125 + QE TYR 352 far 0 96 0 - 8.2-16.1 HB3 PRO 58 + QE TYR 352 far 0 63 0 - 8.4-9.9 QB GLU 99 + QE TYR 52 far 0 100 0 - 8.5-16.3 QB GLU 54 + QE TYR 352 far 0 60 0 - 8.9-14.7 QG PRO 126 + QE TYR 352 far 0 81 0 - 9.3-16.3 Violated in 6 structures by 0.06 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 0 out of 8 assignments used, quality = 0.00: QB ALA 61 + QE TYR 52 far 0 96 0 - 5.4-7.9 HB2 LEU 93 + QE TYR 52 far 0 71 0 - 6.3-16.1 HG LEU 122 + QE TYR 352 far 0 60 0 - 7.2-11.9 QB ALA 61 + QE TYR 352 far 0 96 0 - 7.4-10.7 HB3 ARG 103 + QE TYR 352 far 0 97 0 - 7.7-10.9 HB2 LEU 93 + QE TYR 352 far 0 71 0 - 8.2-12.5 HB2 ARG 124 + QE TYR 352 far 0 99 0 - 9.6-13.4 HB3 GLU 113 + QE TYR 52 far 0 95 0 - 9.8-17.0 Violated in 20 structures by 3.16 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.76 A increased from 4.23 A): 1 out of 6 assignments used, quality = 0.63: HG12 ILE 100 + QE TYR 352 OK 63 68 93 100 2.9-5.0 2.1/8114=93, ~8115=59, ~3486=57, ~249=37...(11) QB ALA 95 - QE TYR 352 far 0 98 0 - 5.2-6.5 QB ALA 95 - QE TYR 52 far 0 98 0 - 5.5-10.9 HG12 ILE 100 - QE TYR 52 far 0 68 0 - 7.4-14.1 QG ARG 48 - QE TYR 352 far 0 92 0 - 9.7-16.9 QG ARG 48 - QE TYR 52 far 0 92 0 - 9.9-15.1 Violated in 1 structures by 0.01 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 55 + QE TYR 352 far 0 100 0 - 5.7-15.7 QB ALA 55 + QE TYR 52 far 0 100 0 - 6.0-6.8 QB ALA 115 + QE TYR 352 far 0 73 0 - 6.3-9.0 QB ALA 115 + QE TYR 52 far 0 73 0 - 6.6-12.2 QB ALA 102 + QE TYR 52 far 0 89 0 - 7.6-17.5 QB ALA 102 + QE TYR 352 far 0 89 0 - 8.7-9.7 Violated in 20 structures by 1.38 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 0 out of 3 assignments used, quality = 0.00: QG2 THR 56 + QE TYR 52 far 0 100 0 - 4.4-5.9 QG2 THR 56 + QE TYR 352 far 0 100 0 - 5.2-12.5 HG3 GLN 91 + QE TYR 352 far 0 100 0 - 9.8-14.6 Violated in 20 structures by 0.92 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 2 out of 14 assignments used, quality = 0.95: QD1 ILE 100 + QE TYR 352 OK 93 97 98 99 1.6-2.9 8114=73, 8115/2.2=47, 3472/240=39, 2.1/234=36...(10) HB3 LEU 96 + QE TYR 352 OK 24 60 43 93 2.4-5.9 3.1/240=44, 4.8/228=25, ~252=25, ~8183=24...(10) QG2 ILE 100 - QE TYR 352 far 2 98 3 - 3.3-5.1 HB3 LEU 96 - QE TYR 52 far 0 60 0 - 4.2-13.2 QQG VAL 104 - QE TYR 352 far 0 85 0 - 5.3-6.6 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 5.8-9.2 QQG VAL 104 - QE TYR 52 far 0 85 0 - 5.9-12.1 QD1 ILE 100 - QE TYR 52 far 0 97 0 - 6.0-10.2 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 6.2-11.1 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 8.3-10.7 QG2 ILE 100 - QE TYR 52 far 0 98 0 - 8.7-12.1 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 9.1-14.1 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 9.9-16.1 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 4.37 A increased from 3.49 A): 1 out of 2 assignments used, quality = 0.91: QG2 VAL 119 + QE TYR 352 OK 91 98 93 100 2.7-4.6 8189=96, 1753/240=57, 2.1/3975=47, 2156/2160=36...(10) QG2 VAL 119 - QE TYR 52 far 0 98 0 - 8.5-10.1 Violated in 2 structures by 0.02 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 5.14 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 96 + QE TYR 352 OK 87 100 88 100 2.7-5.1 2.1/240=97, 251/2.2=91, ~252=77, ~8183=73...(15) QD1 LEU 96 - QE TYR 52 poor 15 100 38 39 3.9-11.4 1201/58=25, 927/2180=7, 1754/8189=6, 3324/2168=6 Violated in 0 structures by 0.00 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.85 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 96 + QE TYR 352 OK 90 100 90 100 1.6-4.5 8182=91, 252/2.2=80, 3472/8114=53, 1753/8189=48...(19) QD2 LEU 96 - QE TYR 52 far 0 100 0 - 4.4-10.1 Violated in 3 structures by 0.03 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.99: HD3 PRO 97 + QD TYR 352 OK 99 99 100 100 2.5-3.7 1.8/40=86, 2.3/243=60, 228/2.2=55, 3327/252=46...(17) HB2 PHE 50 - QD TYR 52 far 0 89 0 - 7.2-9.2 HD3 PRO 97 - QD TYR 52 far 0 99 0 - 8.0-12.5 HB2 PHE 50 - QD TYR 352 far 0 89 0 - 9.3-12.1 QD ARG 103 - QD TYR 352 far 0 100 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.2 2.1=100 QB TYR 52 - QD TYR 352 far 0 100 0 - 7.2-10.0 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 7.2-11.8 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 9.5-16.5 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.94 A increased from 3.32 A): 1 out of 10 assignments used, quality = 0.97: HG2 PRO 97 + QD TYR 352 OK 97 100 98 100 3.0-4.0 2.3/40=83, 2.3/241=73, 231/2.2=52, 1.8/3432=40...(15) QG GLU 54 - QD TYR 52 poor 17 83 20 - 3.2-5.0 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 4.2-5.8 HB VAL 119 - QD TYR 352 far 0 93 0 - 5.6-8.3 HG2 PRO 58 - QD TYR 352 far 0 76 0 - 6.4-11.3 QG GLU 125 - QD TYR 352 far 0 83 0 - 8.6-16.8 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 9.0-11.6 HG2 PRO 97 - QD TYR 52 far 0 100 0 - 9.2-13.6 HB2 GLN 64 - QD TYR 352 far 0 100 0 - 9.3-15.7 QG GLU 54 - QD TYR 352 far 0 83 0 - 9.8-14.3 Violated in 1 structures by 0.01 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 0 out of 8 assignments used, quality = 0.00: QB ALA 61 + QD TYR 52 far 0 96 0 - 4.5-6.6 HB2 LEU 93 + QD TYR 52 far 0 71 0 - 5.9-15.5 QB ALA 61 + QD TYR 352 far 0 96 0 - 6.1-9.8 HB2 LEU 93 + QD TYR 352 far 0 71 0 - 7.9-11.4 HG LEU 122 + QD TYR 352 far 0 60 0 - 9.3-13.1 HB3 PRO 112 + QD TYR 52 far 0 100 0 - 9.5-15.7 HB3 ARG 103 + QD TYR 352 far 0 97 0 - 9.6-12.0 HB3 GLU 113 + QD TYR 52 far 0 95 0 - 9.9-17.3 Violated in 20 structures by 2.41 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 4.45 A increased from 3.56 A): 2 out of 10 assignments used, quality = 0.92: HB3 PRO 58 + QD TYR 52 OK 86 89 98 100 3.2-4.5 2.3/42=83, ~230=60, ~46=59, 3.0/2161=48...(12) HG3 PRO 97 + QD TYR 352 OK 39 99 40 100 3.9-5.0 2.3/40=94, 1.8/243=89, 2.3/241=86, 3432=58...(18) QB GLN 59 - QD TYR 352 lone 3 87 48 7 2.8-12.6 8178/252=7 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 6.5-19.4 QB GLN 59 - QD TYR 52 far 0 87 0 - 6.7-7.3 HG3 PRO 98 - QD TYR 352 far 0 97 0 - 7.9-9.3 HB3 PRO 58 - QD TYR 352 far 0 89 0 - 8.2-9.5 HG3 PRO 97 - QD TYR 52 far 0 99 0 - 8.9-14.3 QB GLN 105 - QD TYR 352 far 0 100 0 - 9.4-12.9 QB GLN 105 - QD TYR 52 far 0 100 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 4.48 A increased from 3.77 A): 1 out of 4 assignments used, quality = 0.90: QB ALA 95 + QD TYR 352 OK 90 100 90 100 3.4-4.7 8175=97, 1713/2.1=89, 8176/2.2=76, 3311/252=46...(14) QB ALA 95 - QD TYR 52 far 5 100 5 - 4.5-9.6 QG ARG 48 - QD TYR 352 far 0 98 0 - 7.8-15.4 QG ARG 48 - QD TYR 52 far 0 98 0 - 8.0-13.2 Violated in 3 structures by 0.04 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 + QD TYR 352 far 0 90 0 - 5.0-16.0 QB ALA 55 + QD TYR 52 far 0 90 0 - 6.4-7.2 QB ALA 102 + QD TYR 352 far 0 100 0 - 8.6-10.9 QB ALA 102 + QD TYR 52 far 0 100 0 - 9.3-16.9 Violated in 20 structures by 1.82 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 5.26 A increased from 4.43 A): 1 out of 6 assignments used, quality = 0.89: QG2 THR 56 + QD TYR 52 OK 89 100 90 100 3.8-5.6 1769/2.2=72, 2078/2088=62, 1775/61=58, 2081/6.5=42...(11) QG2 THR 56 - QD TYR 352 lone 9 100 50 19 3.5-12.7 1764/40=18 HB3 LEU 62 - QD TYR 52 far 0 68 0 - 7.6-12.0 HB3 LEU 62 - QD TYR 352 far 0 68 0 - 7.7-14.0 HG3 GLN 91 - QD TYR 352 far 0 98 0 - 7.8-12.9 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 8.2-15.6 Violated in 3 structures by 0.03 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 4.15 A increased from 3.49 A): 2 out of 13 assignments used, quality = 0.88: QD1 ILE 100 + QD TYR 352 OK 78 87 90 100 3.2-4.7 3486=78, 8114/2.2=68, 3472/252=58, 3385/243=56...(9) HB3 LEU 96 + QD TYR 352 OK 47 78 60 100 1.9-5.3 3.1/252=73, 3.1/251=56, 4.8/40=48, 4.8/241=44...(17) QG2 ILE 100 - QD TYR 352 far 0 100 0 - 5.0-6.9 HB3 LEU 96 - QD TYR 52 far 0 78 0 - 5.6-12.5 QQG VAL 104 - QD TYR 352 far 0 68 0 - 5.9-7.3 QQG VAL 104 - QD TYR 52 far 0 68 0 - 7.0-11.7 QD1 ILE 100 - QD TYR 52 far 0 87 0 - 7.4-9.9 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 7.4-10.1 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 9.0-12.1 QD2 LEU 118 - QD TYR 352 far 0 89 0 - 9.0-11.5 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 9.4-11.8 QG2 ILE 100 - QD TYR 52 far 0 100 0 - 9.9-11.9 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 119 + QD TYR 352 far 0 98 0 - 4.3-6.0 QG2 VAL 119 + QD TYR 52 far 0 98 0 - 8.6-10.5 HG LEU 65 + QD TYR 52 far 0 100 0 - 9.0-13.3 Violated in 20 structures by 1.34 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.40: QD1 LEU 96 + QD TYR 352 OK 40 100 40 100 3.3-5.8 2.1/252=92, ~240=53, ~8182=52, 4.8/40=51...(16) QD1 LEU 96 - QD TYR 52 far 0 100 0 - 5.3-10.7 Violated in 10 structures by 0.37 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.59: QD2 LEU 96 + QD TYR 352 OK 59 100 60 100 1.8-4.4 8183=68, 240/2.2=52, 8179/2.1=45, 2.1/251=43...(14) QD2 LEU 96 - QD TYR 52 far 0 100 0 - 5.6-9.6 Violated in 10 structures by 0.29 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 - 8.5-10.7 HA CYS 49 + HE1 HIS 351 far 0 100 0 - 9.8-20.4 Violated in 20 structures by 4.93 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 54 + HE1 HIS 51 far 0 73 0 - 7.0-9.4 HD2 PRO 97 + HE1 HIS 351 far 0 97 0 - 8.6-11.1 HA3 GLY 94 + HE1 HIS 51 far 0 85 0 - 9.4-23.5 HD3 PRO 98 + HE1 HIS 51 far 0 63 0 - 9.7-25.1 HD3 PRO 98 + HE1 HIS 351 far 0 63 0 - 10.0-15.2 Violated in 20 structures by 2.48 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HB2 CYS 49 + HE1 HIS 351 far 0 95 0 - 8.9-19.2 HB2 CYS 49 + HE1 HIS 51 far 0 95 0 - 9.2-11.8 Violated in 20 structures by 5.94 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 5.41 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.81: HB3 HIS 51 + HE1 HIS 51 OK 81 81 100 100 5.1-5.3 5.3=100 HB3 HIS 51 - HE1 HIS 351 far 0 81 0 - 9.1-18.1 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.85: QG GLU 53 + HE1 HIS 51 OK 85 90 100 94 2.3-3.3 2092=45, 2.5/259=38, 2.5/260=37, 3.3/64=32...(7) Violated in 0 structures by 0.00 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 5.26 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.68: HB2 GLU 53 + HE1 HIS 51 OK 68 78 88 100 3.5-5.7 2.5/258=95, 1.8/260=80, 3.0/64=65 QB GLU 54 - HE1 HIS 51 far 0 78 0 - 5.7-8.4 HB3 GLU 60 - HE1 HIS 51 far 0 98 0 - 7.0-12.1 HB3 GLU 60 - HE1 HIS 351 far 0 98 0 - 9.8-19.2 Violated in 4 structures by 0.04 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 5.30 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.98: HB3 GLU 53 + HE1 HIS 51 OK 98 99 100 100 3.3-5.1 2.5/258=95, 1.8/259=82, 3.0/64=66 QB ARG 48 - HE1 HIS 351 far 0 100 0 - 8.6-19.9 Violated in 1 structures by 0.00 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.69 A increased from 4.41 A): 1 out of 4 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.5 4.4=100 HB2 PHE 50 - QE PHE 350 poor 5 63 38 21 3.4-9.4 1714/1723=7, 2023=7, 1714/8164=6, 1274/3663=2 HB2 PHE 47 - QE PHE 50 far 0 93 0 - 8.3-10.9 HB2 PHE 47 - QE PHE 350 far 0 93 0 - 8.8-12.9 Violated in 0 structures by 0.00 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.25: QB TYR 52 + QE PHE 50 OK 25 87 30 97 2.5-5.5 2.5/2071=54, 2059/8164=43, 2065=35, 1602/266=33...(10) QB TYR 52 - QE PHE 350 far 0 87 0 - 4.8-10.0 Violated in 16 structures by 0.61 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.75 A increased from 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.5 4.4=100 HB3 PHE 50 - QE PHE 350 far 0 100 0 - 5.1-8.7 Violated in 0 structures by 0.00 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 0 out of 8 assignments used, quality = 0.00: HB2 GLN 64 + QE PHE 50 far 5 99 5 - 3.5-5.6 HB2 GLN 64 + QE PHE 350 far 0 99 0 - 5.5-10.4 HG2 PRO 58 + QE PHE 50 far 0 60 0 - 5.8-8.9 HG2 PRO 97 + QE PHE 350 far 0 99 0 - 7.9-10.6 HG2 PRO 58 + QE PHE 350 far 0 60 0 - 8.0-10.3 HB VAL 119 + QE PHE 350 far 0 83 0 - 8.5-11.7 QG GLU 54 + QE PHE 50 far 0 68 0 - 8.7-10.3 HG2 PRO 97 + QE PHE 50 far 0 99 0 - 9.2-15.2 Violated in 19 structures by 0.76 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 0 out of 11 assignments used, quality = 0.00: QG GLU 53 - QE PHE 50 poor 18 100 23 78 2.8-5.9 2084/2071=34, 2093/797=30, 2090=25, 6.5/262=19...(7) HB2 GLU 60 - QE PHE 350 poor 17 73 23 - 2.2-11.2 HB2 GLU 60 - QE PHE 50 far 6 73 8 - 3.5-5.9 HB3 GLN 64 - QE PHE 50 far 2 98 3 - 3.9-6.7 HB3 GLN 64 - QE PHE 350 far 0 98 0 - 5.7-12.0 QB GLU 67 - QE PHE 350 far 0 63 0 - 5.9-12.1 QB GLU 67 - QE PHE 50 far 0 63 0 - 6.7-10.6 QG GLU 90 - QE PHE 50 far 0 97 0 - 7.1-15.2 QG GLU 53 - QE PHE 350 far 0 100 0 - 7.3-11.0 QG GLU 90 - QE PHE 350 far 0 97 0 - 8.7-12.8 HB2 LEU 68 - QE PHE 50 far 0 95 0 - 9.7-13.6 Violated in 4 structures by 0.03 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 10 assignments used, quality = 0.89: QB ALA 61 + QE PHE 50 OK 89 96 100 93 1.4-2.3 1667=56, 277/2.2=55, 2.1/71=50, 3.6/78=18...(7) QB ALA 61 - QE PHE 350 far 0 96 0 - 3.6-5.5 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 6.8-14.0 QB ARG 46 - QE PHE 50 far 0 85 0 - 7.4-12.2 HB2 LEU 93 - QE PHE 350 far 0 71 0 - 8.4-11.7 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 8.7-11.8 HB3 GLU 113 - QE PHE 50 far 0 95 0 - 8.9-16.0 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 8.9-14.3 HB3 GLU 113 - QE PHE 350 far 0 95 0 - 9.5-14.3 QB ARG 46 - QE PHE 350 far 0 85 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 4.11 A increased from 3.87 A): 2 out of 6 assignments used, quality = 0.93: QB ALA 95 + QE PHE 350 OK 90 100 90 100 1.8-4.5 8165/2.2=92, 8164=92, 1713/2065=34, 1714/4.4=26...(7) QB ALA 95 + QE PHE 50 OK 29 100 50 57 1.4-8.2 3232/84=23, 1723=22, 1722/2.2=15, 1714/4.4=5...(8) QG ARG 48 - QE PHE 350 far 0 100 0 - 4.8-12.6 QG ARG 66 - QE PHE 350 far 0 71 0 - 6.3-12.1 QG ARG 48 - QE PHE 50 far 0 100 0 - 6.9-9.9 QG ARG 66 - QE PHE 50 far 0 71 0 - 7.6-10.9 Violated in 4 structures by 0.04 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + QE PHE 50 far 0 98 0 - 6.6-8.4 QB ALA 55 + QE PHE 350 far 0 98 0 - 8.8-13.2 Violated in 20 structures by 3.55 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + QE PHE 50 far 0 100 0 - 7.6-9.7 QD1 LEU 68 + QE PHE 350 far 0 100 0 - 7.7-11.8 Violated in 20 structures by 4.42 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 65 + QE PHE 50 far 0 100 0 - 5.2-8.4 HG LEU 65 + QE PHE 350 far 0 100 0 - 6.1-9.5 QG2 VAL 119 + QE PHE 350 far 0 98 0 - 6.9-10.0 QD2 LEU 68 + QE PHE 50 far 0 99 0 - 7.1-12.0 QG2 VAL 119 + QE PHE 50 far 0 98 0 - 9.2-11.3 QD2 LEU 68 + QE PHE 350 far 0 99 0 - 9.3-14.0 Violated in 20 structures by 1.95 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 + QE PHE 50 far 0 100 0 - 4.2-7.0 QD1 LEU 65 + QE PHE 350 far 0 100 0 - 5.0-7.0 QD2 LEU 89 + QE PHE 50 far 0 85 0 - 8.2-12.8 QD2 LEU 89 + QE PHE 350 far 0 85 0 - 8.9-12.7 QD2 LEU 45 + QE PHE 350 far 0 65 0 - 9.9-16.0 Violated in 20 structures by 1.46 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.37: QD2 LEU 65 + QE PHE 50 OK 37 100 38 98 3.1-5.5 281/2.2=87, 1711/8164=51, 2370/4.4=37, 2014/4.4=27...(8) QD2 LEU 65 - QE PHE 350 far 0 100 0 - 4.6-6.1 HG2 ARG 44 - QE PHE 350 far 0 100 0 - 9.5-15.1 Violated in 17 structures by 0.67 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 6 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.8 2.5=100 HB2 PHE 50 - QD PHE 350 far 2 81 3 - 2.0-7.8 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 6.6-9.0 QD ARG 46 - QD PHE 50 far 0 68 0 - 7.1-12.1 HB2 PHE 47 - QD PHE 350 far 0 99 0 - 7.4-11.1 QD ARG 46 - QD PHE 350 far 0 68 0 - 9.5-15.5 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 5 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.8 2.5=100 HB3 PHE 50 - QD PHE 350 far 0 89 0 - 3.6-6.9 HD3 ARG 44 - QD PHE 50 far 0 76 0 - 9.0-12.5 HD3 ARG 44 - QD PHE 350 far 0 76 0 - 9.5-13.3 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 5.13 A increased from 4.10 A): 1 out of 8 assignments used, quality = 0.87: HB2 GLN 64 + QD PHE 50 OK 87 100 88 100 2.4-5.5 1.8/276=99, 3.8/80=43, 7.0/281=37 HB2 GLN 64 - QD PHE 350 poor 17 100 40 42 3.4-10.7 3.8/80=23, 3.0/2070=7, 7.0/2403=7, ~82=5...(6) HG3 GLU 67 - QD PHE 350 far 0 57 0 - 6.5-11.7 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 7.1-10.1 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 8.0-10.6 HG2 PRO 58 - QD PHE 350 far 0 76 0 - 9.4-12.2 HG2 PRO 97 - QD PHE 350 far 0 100 0 - 9.4-11.0 QG GLU 54 - QD PHE 50 far 0 83 0 - 9.9-11.1 Violated in 3 structures by 0.05 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 0 out of 14 assignments used, quality = 0.00: HB3 GLN 64 - QD PHE 50 poor 15 100 25 61 3.3-6.6 1.8/275=36, 3.8/80=25, 7.0/281=17 HB3 GLN 64 - QD PHE 350 far 12 100 13 - 3.6-12.2 QG GLU 53 - QD PHE 50 far 0 90 0 - 4.2-6.5 HB2 GLU 60 - QD PHE 350 far 0 97 0 - 4.2-12.9 QB GLU 67 - QD PHE 350 far 0 92 0 - 4.7-12.1 QB GLN 59 - QD PHE 350 far 0 65 0 - 5.6-11.8 QG GLU 90 - QD PHE 50 far 0 100 0 - 5.6-14.6 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 5.7-8.1 QB GLU 67 - QD PHE 50 far 0 92 0 - 6.1-9.1 QG GLU 53 - QD PHE 350 far 0 90 0 - 7.2-10.7 QB GLN 59 - QD PHE 50 far 0 65 0 - 7.3-8.7 QG GLU 90 - QD PHE 350 far 0 100 0 - 7.8-11.8 HB2 LEU 68 - QD PHE 50 far 0 68 0 - 8.0-11.9 HB2 LEU 68 - QD PHE 350 far 0 68 0 - 9.4-14.2 Violated in 11 structures by 0.28 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.93: QB ALA 61 + QD PHE 50 OK 93 96 100 98 1.8-3.0 266/2.2=76, 1666=53, ~71=34, ~2258=30...(10) QB ALA 61 - QD PHE 350 poor 19 96 20 - 3.4-6.3 QB ARG 46 - QD PHE 50 far 0 85 0 - 5.7-10.3 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 7.2-14.2 QB ARG 46 - QD PHE 350 far 0 85 0 - 8.8-13.9 HB3 PRO 112 - QD PHE 350 far 0 100 0 - 9.5-12.6 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 9.6-14.3 HB2 LEU 93 - QD PHE 350 far 0 71 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.77 A increased from 3.01 A): 1 out of 7 assignments used, quality = 0.82: QB ALA 95 + QD PHE 350 OK 82 97 85 99 2.8-4.3 8165=90, 8164/2.2=75, 1714/2.5=26, 1711/2403=25...(9) QB ALA 95 - QD PHE 50 poor 18 97 43 43 3.1-7.9 1722=18, 267/2.2=14, 8169/2403=7, 1714/2.5=5...(7) QG ARG 48 - QD PHE 350 far 7 100 8 - 3.1-11.3 QG ARG 48 - QD PHE 50 far 0 100 0 - 5.3-8.0 QG ARG 46 - QD PHE 50 far 0 71 0 - 5.6-11.4 QG ARG 46 - QD PHE 350 far 0 71 0 - 9.5-15.3 QB ALA 43 - QD PHE 50 far 0 95 0 - 9.5-12.8 Violated in 5 structures by 0.10 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + QD PHE 350 far 0 100 0 - 6.1-10.4 QD1 LEU 68 + QD PHE 50 far 0 100 0 - 6.2-8.1 Violated in 20 structures by 3.94 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.31: QD2 LEU 65 + QD PHE 50 OK 31 100 35 89 2.3-4.8 272/2.2=46, 1711/8165=36, 2370/2.5=31, 2403=26...(8) QD2 LEU 65 - QD PHE 350 far 0 100 0 - 3.6-5.9 HG2 ARG 44 - QD PHE 50 far 0 100 0 - 8.4-12.5 HG2 ARG 44 - QD PHE 350 far 0 100 0 - 8.9-13.5 Violated in 18 structures by 0.73 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 65 + QD PHE 50 far 0 100 0 - 4.8-7.8 HG LEU 65 + QD PHE 350 far 0 100 0 - 5.2-8.8 QD2 LEU 68 + QD PHE 50 far 0 99 0 - 5.9-10.4 QD2 LEU 68 + QD PHE 350 far 0 99 0 - 8.3-12.4 QG2 VAL 119 + QD PHE 350 far 0 98 0 - 8.7-10.9 Violated in 20 structures by 2.13 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + QD PHE 50 far 2 100 3 - 3.6-6.6 QD1 LEU 65 + QD PHE 350 far 0 100 0 - 4.7-7.1 QD2 LEU 89 + QD PHE 50 far 0 85 0 - 8.0-12.8 QD2 LEU 45 + QD PHE 350 far 0 65 0 - 8.5-14.7 QD2 LEU 45 + QD PHE 50 far 0 65 0 - 8.9-11.3 QD2 LEU 89 + QD PHE 350 far 0 85 0 - 9.2-12.9 Violated in 20 structures by 1.64 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 0 out of 8 assignments used, quality = 0.00: HB2 PHE 92 + HZ PHE 347 far 5 100 5 - 4.3-10.1 HD2 ARG 66 + HZ PHE 347 far 4 87 5 - 4.1-13.8 HB2 CYS 49 + HZ PHE 347 far 0 68 0 - 5.2-14.5 HA CYS 69 + HZ PHE 47 far 0 98 0 - 5.6-10.1 HB2 PHE 92 + HZ PHE 47 far 0 100 0 - 5.8-11.1 HD2 ARG 66 + HZ PHE 47 far 0 87 0 - 5.9-13.3 HA CYS 69 + HZ PHE 347 far 0 98 0 - 6.9-11.1 HB2 CYS 49 + HZ PHE 47 far 0 68 0 - 8.3-10.4 Violated in 18 structures by 0.77 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + HZ PHE 347 far 0 100 0 - 6.4-15.1 HG2 PRO 112 + HZ PHE 47 far 0 100 0 - 9.0-14.8 Violated in 20 structures by 5.99 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.27: QB GLN 91 + HZ PHE 347 OK 27 93 40 73 1.4-5.2 2.5/295=41, 314/2.2=35, 3.3/85=22, ~93=5 QB GLN 91 - HZ PHE 47 poor 19 93 20 - 2.1-7.1 HB3 LEU 87 - HZ PHE 47 far 0 98 0 - 5.1-11.3 HB3 LEU 87 - HZ PHE 347 far 0 98 0 - 5.8-9.9 Violated in 12 structures by 0.68 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 0 out of 7 assignments used, quality = 0.00: HB VAL 88 + HZ PHE 347 far 6 85 8 - 2.8-10.2 HB VAL 88 + HZ PHE 47 far 0 85 0 - 4.5-9.5 HB2 LEU 87 + HZ PHE 47 far 0 92 0 - 6.4-10.4 HB2 LEU 87 + HZ PHE 347 far 0 92 0 - 7.0-11.6 HG2 GLU 41 + HZ PHE 47 far 0 68 0 - 9.0-15.1 HG3 GLU 60 + HZ PHE 347 far 0 96 0 - 9.8-19.2 HG3 GLU 60 + HZ PHE 47 far 0 96 0 - 9.8-16.3 Violated in 17 structures by 1.49 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.95 A increased from 4.17 A): 3 out of 4 assignments used, quality = 0.97: QD2 LEU 65 + HZ PHE 47 OK 90 100 90 100 1.1-5.1 2.1/292=93, 2404/3.8=76, ~317=67, 2405/2.2=44...(14) QD2 LEU 65 + HZ PHE 347 OK 56 100 63 90 1.8-6.4 2405/2.2=36, ~318=24, ~2397=24, ~315=19...(12) HG2 ARG 44 + HZ PHE 47 OK 34 100 38 90 2.8-8.8 ~312=48, 3.0/1832=44, 303/3.8=36, ~1833=23...(6) HG2 ARG 44 - HZ PHE 347 poor 20 100 20 - 3.9-11.8 Violated in 0 structures by 0.00 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.29: QD1 LEU 65 + HZ PHE 47 OK 29 98 33 90 2.7-6.1 ~317=46, 318/2.2=30, 2.1/291=25, ~2405=21...(10) QD1 LEU 65 - HZ PHE 347 far 10 98 10 - 2.8-7.1 QD1 LEU 87 - HZ PHE 347 far 0 76 0 - 5.3-11.1 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 5.6-11.5 QD1 LEU 87 - HZ PHE 47 far 0 76 0 - 5.9-10.8 QD2 LEU 89 - HZ PHE 347 far 0 71 0 - 6.0-11.4 QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 9.7-13.0 HG LEU 73 - HZ PHE 47 far 0 60 0 - 9.9-15.1 Violated in 17 structures by 0.89 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 88 + HZ PHE 347 far 9 76 13 - 2.9-7.7 QG1 VAL 88 + HZ PHE 47 far 0 76 0 - 4.6-7.2 QD1 LEU 93 + HZ PHE 347 far 0 100 0 - 7.9-11.6 QD1 LEU 93 + HZ PHE 47 far 0 100 0 - 7.9-11.9 Violated in 17 structures by 1.01 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 88 + HZ PHE 347 far 2 92 3 - 3.3-9.7 QG2 VAL 88 + HZ PHE 47 far 0 92 0 - 3.9-8.3 Violated in 19 structures by 2.20 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 8 assignments used, quality = 0.50: HG3 GLN 91 + HZ PHE 347 OK 50 63 90 89 1.7-4.4 2.5/288=79, ~314=29, 5.2/85=20, 3216/291=4 HG3 GLN 91 - HZ PHE 47 poor 10 63 48 34 1.7-5.8 ~314=16, 5.2/85=16, 3216/291=7 HB3 LEU 62 - HZ PHE 347 far 0 99 0 - 6.9-13.0 HB3 LEU 89 - HZ PHE 347 far 0 68 0 - 7.1-12.3 HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 8.0-12.2 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 8.1-12.1 QG2 THR 56 - HZ PHE 347 far 0 73 0 - 8.9-16.2 QG2 THR 56 - HZ PHE 47 far 0 73 0 - 9.6-14.6 Violated in 3 structures by 0.11 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 0 out of 10 assignments used, quality = 0.00: QB ARG 48 + HZ PHE 47 far 0 85 0 - 4.2-6.3 HG LEU 86 + HZ PHE 347 far 0 100 0 - 4.8-16.5 QB ARG 48 + HZ PHE 347 far 0 85 0 - 5.2-9.9 HB3 GLU 41 + HZ PHE 47 far 0 99 0 - 6.1-13.0 HG LEU 86 + HZ PHE 47 far 0 100 0 - 6.6-14.7 HG LEU 87 + HZ PHE 47 far 0 99 0 - 6.9-11.6 HG3 PRO 112 + HZ PHE 347 far 0 83 0 - 7.3-15.8 HG LEU 87 + HZ PHE 347 far 0 99 0 - 7.5-11.3 HG3 PRO 112 + HZ PHE 47 far 0 83 0 - 7.9-14.4 HB3 GLU 41 + HZ PHE 347 far 0 99 0 - 9.6-15.5 Violated in 20 structures by 1.06 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.99: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.7 2.4=100 HB2 PHE 47 - QD PHE 347 far 17 99 18 - 2.8-7.0 HB2 PHE 50 - QD PHE 347 far 0 81 0 - 4.0-9.3 HB2 PHE 50 - QD PHE 47 far 0 81 0 - 4.5-6.7 QD ARG 46 - QD PHE 47 far 0 68 0 - 4.8-7.1 QD ARG 46 - QD PHE 347 far 0 68 0 - 5.9-10.7 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 6 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.8 2.4=100 HD3 ARG 66 - QD PHE 347 far 10 97 10 - 1.3-13.2 HB3 PHE 47 - QD PHE 347 far 2 93 3 - 2.5-6.8 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 5.7-11.3 HB3 PHE 92 - QD PHE 347 far 0 100 0 - 6.9-10.4 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 7.5-12.1 Violated in 0 structures by 0.00 A. Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + QD PHE 347 far 0 93 0 - 9.1-13.6 QB TYR 52 + QD PHE 47 far 0 93 0 - 9.2-11.7 Violated in 20 structures by 6.29 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 + QD PHE 347 far 0 100 0 - 9.0-14.6 Violated in 20 structures by 8.14 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 10 assignments used, quality = 0.22: HB2 LEU 68 + QD PHE 47 OK 22 99 23 99 1.5-6.3 3.1/306=55, 3.1/305=55, 1.8/2523=49, 4.1/96=39...(13) QG GLU 90 - QD PHE 47 poor 15 60 25 - 2.9-11.8 HB3 GLN 64 - QD PHE 347 far 8 63 13 - 2.7-12.7 HB2 LEU 68 - QD PHE 347 far 7 99 8 - 1.9-9.7 HB3 GLN 64 - QD PHE 47 far 2 63 3 - 2.6-8.7 QG GLU 90 - QD PHE 347 far 2 60 3 - 3.5-11.3 QB GLN 71 - QD PHE 47 far 0 63 0 - 5.7-10.6 QB GLN 71 - QD PHE 347 far 0 63 0 - 5.8-11.5 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 7.2-11.0 HG3 GLU 41 - QD PHE 347 far 0 68 0 - 9.1-15.5 Violated in 18 structures by 1.39 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 0 out of 9 assignments used, quality = 0.00: HB3 LEU 65 + QD PHE 47 far 15 97 15 - 3.3-6.6 HB3 LEU 65 + QD PHE 347 far 5 97 5 - 3.6-9.3 HB3 LEU 62 + QD PHE 347 far 0 71 0 - 7.0-13.2 HB3 LEU 86 + QD PHE 347 far 0 100 0 - 7.3-15.7 HB3 LEU 86 + QD PHE 47 far 0 100 0 - 7.6-15.0 HB3 LEU 89 + QD PHE 347 far 0 99 0 - 8.7-13.3 HB3 LEU 62 + QD PHE 47 far 0 71 0 - 9.4-12.0 Violated in 19 structures by 0.90 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 2 out of 6 assignments used, quality = 0.41: QD2 LEU 65 + QD PHE 47 OK 25 100 25 98 2.4-5.5 2404=88, ~317=35, 2405/2.2=25, 4.0/102=20...(13) HG2 ARG 44 + QD PHE 47 OK 21 100 35 61 2.3-5.7 3.0/1837=25, ~312=23, ~1833=11, ~1838=9...(7) QD2 LEU 65 - QD PHE 347 far 5 100 5 - 2.4-5.6 HG2 ARG 44 - QD PHE 347 far 2 100 3 - 2.2-8.6 Violated in 10 structures by 0.16 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 0 out of 12 assignments used, quality = 0.00: QD1 LEU 65 + QD PHE 347 far 2 100 3 - 3.0-7.0 QD1 LEU 65 + QD PHE 47 far 0 100 0 - 4.3-6.4 QD2 LEU 45 + QD PHE 47 far 0 65 0 - 4.6-6.7 QD1 LEU 87 + QD PHE 347 far 0 89 0 - 5.0-10.7 QD1 LEU 87 + QD PHE 47 far 0 89 0 - 6.7-9.8 QD2 LEU 45 + QD PHE 347 far 0 65 0 - 7.1-10.7 QD2 LEU 89 + QD PHE 47 far 0 85 0 - 7.9-11.9 QD2 LEU 89 + QD PHE 347 far 0 85 0 - 8.0-12.3 QD1 LEU 84 + QD PHE 47 far 0 89 0 - 8.7-11.5 QD1 LEU 84 + QD PHE 347 far 0 89 0 - 8.8-11.7 Violated in 20 structures by 0.73 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.37: QD2 LEU 68 + QD PHE 47 OK 37 100 38 100 2.1-5.2 2.1/306=70, 3.1/301=56, 2508/2.4=50, 3.1/2523=41...(16) QD2 LEU 68 - QD PHE 347 far 3 100 3 - 3.6-7.6 HG LEU 65 - QD PHE 47 far 2 98 3 - 3.7-7.1 HG LEU 65 - QD PHE 347 far 0 98 0 - 4.6-8.5 Violated in 15 structures by 0.68 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.76: QD1 LEU 68 + QD PHE 47 OK 76 78 98 100 1.5-3.6 2.1/305=69, 3.1/301=55, 2511=47, 3.1/2523=40...(13) QD1 LEU 68 - QD PHE 347 poor 16 78 20 - 1.5-6.7 Violated in 1 structures by 0.01 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 6 assignments used, quality = 0.00: QG ARG 66 + QD PHE 347 far 14 93 15 - 2.5-10.9 QB ALA 63 + QD PHE 347 far 0 63 0 - 4.0-12.7 QG ARG 66 + QD PHE 47 far 0 93 0 - 5.6-8.6 QB ALA 63 + QD PHE 47 far 0 63 0 - 7.1-10.7 Violated in 15 structures by 2.17 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.72 A increased from 4.44 A): 1 out of 8 assignments used, quality = 0.83: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.5 4.4=100 HB2 CYS 49 - QE PHE 347 poor 19 68 28 - 3.0-12.0 HB3 PHE 47 - QE PHE 347 poor 13 83 43 37 2.6-8.1 1.8/309=13, 2.4/100=13, ~1972=10, 63/4.4=3...(6) HD3 ARG 66 - QE PHE 347 far 13 89 15 - 1.5-12.2 HB3 PHE 92 - QE PHE 347 far 0 100 0 - 4.9-8.2 HB3 PHE 92 - QE PHE 47 far 0 100 0 - 5.4-10.0 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 5.5-11.2 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.67 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.93: HB2 PHE 47 + QE PHE 47 OK 93 93 100 100 4.4-4.5 4.4=100 HB2 PHE 50 - QE PHE 347 poor 19 63 30 - 3.0-9.2 HB2 PHE 47 - QE PHE 347 poor 18 93 50 38 1.8-8.3 2.4/100=13, 1972/2.2=12, 1.8/308=11, 63/4.4=3...(6) HB2 PHE 50 - QE PHE 47 far 3 63 5 - 4.1-7.1 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 2 assignments used, quality = 0.00: QB TYR 52 + QE PHE 347 far 0 65 0 - 7.9-13.2 QB TYR 52 + QE PHE 47 far 0 65 0 - 8.3-11.4 Violated in 20 structures by 5.22 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 0 out of 4 assignments used, quality = 0.00: HB3 CYS 69 + QE PHE 47 far 2 93 3 - 2.7-8.0 HB3 CYS 69 + QE PHE 347 far 0 93 0 - 5.3-8.6 HG2 PRO 112 + QE PHE 347 far 0 93 0 - 6.9-13.3 HG2 PRO 112 + QE PHE 47 far 0 93 0 - 9.2-13.8 Violated in 20 structures by 2.09 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.27: HD3 ARG 44 + QE PHE 47 OK 27 98 33 86 2.6-6.0 1832/2.2=38, ~1837=32, 1149/1843=26, 1833=21...(8) HB2 CYS 69 - QE PHE 47 far 7 100 8 - 3.8-6.7 HD3 ARG 44 - QE PHE 347 far 5 98 5 - 3.7-8.2 HB3 PHE 50 - QE PHE 347 lone 3 92 23 14 2.0-9.5 2370/2405=14 HB3 PHE 50 - QE PHE 47 far 2 92 3 - 3.6-7.5 HB2 CYS 69 - QE PHE 347 far 0 100 0 - 4.1-8.2 Violated in 13 structures by 0.84 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 8 assignments used, quality = 0.00: QB ALA 61 + QE PHE 47 far 0 87 0 - 4.7-7.2 QB ALA 61 + QE PHE 347 far 0 87 0 - 4.9-8.9 QB ARG 46 + QE PHE 47 far 0 95 0 - 5.9-8.2 QB ARG 46 + QE PHE 347 far 0 95 0 - 5.9-11.5 HB3 PRO 112 + QE PHE 347 far 0 100 0 - 7.1-11.9 HB2 LEU 93 + QE PHE 47 far 0 85 0 - 7.7-12.5 HB2 LEU 93 + QE PHE 347 far 0 85 0 - 7.8-11.8 HB3 PRO 112 + QE PHE 47 far 0 100 0 - 8.8-11.5 Violated in 20 structures by 1.57 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.57: QB GLN 91 + QE PHE 347 OK 43 100 48 91 1.6-5.7 288/2.2=65, ~295=28, 4.0/425=28, ~1150=15...(11) QB GLN 91 + QE PHE 47 OK 23 100 33 72 1.7-7.4 3.3/98=42, ~1150=12, ~85=11, 5.2/3205=7...(11) HB3 LEU 87 - QE PHE 47 far 0 100 0 - 4.4-9.1 HB3 LEU 87 - QE PHE 347 far 0 100 0 - 5.4-8.7 Violated in 0 structures by 0.00 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 2 out of 10 assignments used, quality = 0.72: HB3 LEU 65 + QE PHE 47 OK 57 97 60 98 2.0-6.0 3.0/317=63, ~2404=34, ~292=32, 3.1/2405=26...(17) HB3 LEU 65 + QE PHE 347 OK 34 97 43 82 1.7-8.1 3.1/2405=21, 3.1/318=19, 6.6/2342=15, 2364/2762=14...(15) HB3 LEU 62 - QE PHE 347 far 0 71 0 - 5.7-11.5 HB3 LEU 86 - QE PHE 47 far 0 100 0 - 5.7-13.6 HB3 LEU 86 - QE PHE 347 far 0 100 0 - 5.9-14.5 HB3 LEU 89 - QE PHE 347 far 0 99 0 - 6.6-11.2 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 7.9-10.9 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 8.2-11.4 Violated in 10 structures by 0.63 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 88 + QE PHE 347 far 7 97 8 - 3.7-9.0 QG2 VAL 88 + QE PHE 47 far 5 97 5 - 3.7-7.5 Violated in 18 structures by 1.33 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 1 out of 8 assignments used, quality = 0.20: HG LEU 65 + QE PHE 47 OK 20 78 28 95 2.5-6.2 ~2404=41, ~292=38, 3.0/315=34, 2.1/2405=29...(14) HG LEU 65 - QE PHE 347 far 10 78 13 - 3.0-8.1 QD2 LEU 68 - QE PHE 47 far 0 95 0 - 3.9-6.9 QD2 LEU 68 - QE PHE 347 far 0 95 0 - 4.1-8.1 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 8.1-11.4 QD1 LEU 93 - QE PHE 347 far 0 81 0 - 8.1-11.1 Violated in 14 structures by 0.89 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 4.81 A increased from 3.85 A): 2 out of 12 assignments used, quality = 0.95: QD1 LEU 65 + QE PHE 47 OK 86 98 88 100 2.9-5.2 2.1/317=94, 292/2.2=89, ~2404=66, 8282/2762=60...(20) QD1 LEU 65 + QE PHE 347 OK 66 98 70 96 1.5-5.9 2397=42, 2.1/2405=35, 3.1/315=29, 7.0/2342=23...(20) QD1 LEU 87 - QE PHE 347 far 2 76 3 - 4.2-9.7 QD1 LEU 87 - QE PHE 47 far 0 76 0 - 5.2-9.5 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 6.1-10.5 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 6.2-10.8 QD1 LEU 84 - QE PHE 47 far 0 76 0 - 8.2-11.0 QD1 LEU 84 - QE PHE 347 far 0 76 0 - 8.5-11.3 HG LEU 73 - QE PHE 347 far 0 60 0 - 8.5-14.0 HG LEU 73 - QE PHE 47 far 0 60 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 4.32 A increased from 3.64 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 65 + QE PHE 47 OK 92 100 93 100 1.4-4.5 2404/2.2=85, 2.1/317=84, ~292=51, 2405=50...(19) QD2 LEU 65 + QE PHE 347 OK 75 100 80 94 2.0-5.4 2405=40, 2.1/318=27, 3.1/315=25, 291/2.2=18...(21) HG2 ARG 44 + QE PHE 47 OK 35 100 38 95 2.0-7.1 3.0/312=61, 303/2.2=41, 4.0/1843=36, ~1837=30...(7) HG2 ARG 44 - QE PHE 347 far 5 100 5 - 4.1-9.4 Violated in 0 structures by 0.00 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.95: H HIS 51 + HD2 HIS 51 OK 95 100 100 95 1.9-3.2 784/4.0=62, 796/69=60, 142=49, 75/8.1=14...(7) H THR 56 - HD2 HIS 51 far 0 100 0 - 7.6-9.8 H HIS 51 - HD2 HIS 351 far 0 100 0 - 8.1-13.4 H ALA 63 - HD2 HIS 351 far 0 99 0 - 8.5-19.3 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 0 out of 2 assignments used, quality = 0.00: H VAL 88 + HZ PHE 347 far 0 99 0 - 5.0-10.3 H VAL 88 + HZ PHE 47 far 0 99 0 - 5.8-9.2 Violated in 20 structures by 2.08 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 1.6-3.7 4.3=100 H ARG 48 - QD PHE 347 far 2 87 3 - 3.0-8.1 Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HZ3 TRP 72 - HH2 TRP 372 far 5 100 5 - 2.3-10.2 HE3 TRP 72 - HH2 TRP 372 far 5 97 5 - 1.5-10.2 HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 4 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 - 2.3-10.2 H GLU 67 - HZ3 TRP 372 far 0 96 0 - 6.1-13.7 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 6.7-11.5 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 4.37 A increased from 3.50 A): 1 out of 8 assignments used, quality = 0.97: HH2 TRP 72 + HE3 TRP 72 OK 97 97 100 100 4.3-4.3 4.3=100 HH2 TRP 72 - HE3 TRP 372 far 5 97 5 - 1.5-10.2 HZ2 TRP 72 - HE3 TRP 372 far 2 78 3 - 3.0-10.2 HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 H GLU 67 - HE3 TRP 372 far 0 100 0 - 7.4-14.9 H GLU 67 - HE3 TRP 72 far 0 100 0 - 7.9-11.8 QE PHE 47 - HE3 TRP 72 far 0 87 0 - 8.1-11.7 QE PHE 47 - HE3 TRP 372 far 0 87 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 24 from fc12no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 29 from fc12no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 55 from fc12no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 92 from fc12no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 98 from fc12no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 111 from fc12no.peaks (1.28, 4.25, 63.14 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.1-3.2 3.2=100 QG2 THR 56 - HA THR 356 far 0 100 0 - 6.6-12.4 Violated in 0 structures by 0.00 A. Peak 120 from fc12no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 131 from fc12no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 133 from fc12no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 87 87 - 100 Peak 134 from fc12no.peaks (2.12, 4.22, 59.32 ppm; 4.09 A): 3 out of 27 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.3-2.8 3.0=100 QB GLU 67 + HA GLU 67 OK 92 92 100 100 2.1-2.2 2.5=100 QB GLN 59 + HA GLU 60 OK 86 90 98 97 3.5-4.0 2212/3.0=64, 5.1=52, 891/3.6=35, ~2224=28...(9) QB GLU 67 - HA GLU 367 far 7 92 8 - 3.2-9.2 HB3 GLN 64 - HA GLU 367 far 2 81 3 - 2.5-12.7 QB GLN 71 - HA GLU 67 far 2 81 3 - 4.0-8.7 HB2 GLU 60 - HA GLU 360 far 0 100 0 - 4.3-9.8 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 4.8-9.3 QG GLU 53 - HA GLU 60 far 0 65 0 - 4.8-10.9 QB GLN 71 - HA GLU 367 far 0 81 0 - 5.0-14.0 HB3 GLN 64 - HA GLU 67 far 0 81 0 - 5.1-9.4 QG GLU 53 - HA GLU 360 far 0 65 0 - 5.7-17.5 QB GLN 59 - HA GLU 360 far 0 90 0 - 5.8-7.7 QG GLU 90 - HA GLU 67 far 0 82 0 - 5.8-17.5 QG GLU 90 - HA GLU 367 far 0 82 0 - 6.5-17.1 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 7.1-13.5 HG3 PRO 97 - HA GLU 60 far 0 68 0 - 7.2-22.0 QB GLU 67 - HA GLU 60 far 0 100 0 - 8.0-13.3 QB GLU 85 - HA GLU 367 far 0 92 0 - 8.3-15.3 QB GLU 67 - HA GLU 360 far 0 100 0 - 8.7-14.7 HG3 MET 83 - HA GLU 367 far 0 62 0 - 8.7-16.1 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 8.9-13.3 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 8.9-15.7 QB GLU 85 - HA GLU 67 far 0 92 0 - 9.2-17.1 QG GLU 90 - HA GLU 60 far 0 93 0 - 9.7-19.5 QB GLU 85 - HA GLU 360 far 0 100 0 - 9.8-20.0 HG3 PRO 40 - HA GLU 367 far 0 81 0 - 9.9-21.6 Violated in 0 structures by 0.00 A. Peak 135 from fc12no.peaks (2.41, 4.22, 59.32 ppm; 4.01 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-3.5 3.7=100 HB2 PRO 58 - HA GLU 360 poor 17 94 33 56 2.5-13.2 860/3.0=50, ~859=8, 2172/6.2=4 HG2 GLU 60 - HA GLU 360 far 0 100 0 - 6.3-9.9 HG2 GLU 81 - HA GLU 367 far 0 86 0 - 7.1-20.1 HB2 PRO 58 - HA GLU 60 far 0 94 0 - 7.3-8.2 HG2 GLU 60 - HA GLU 367 far 0 92 0 - 8.2-17.8 HG2 GLU 76 - HA GLU 367 far 0 73 0 - 9.1-19.4 HG2 GLU 81 - HA GLU 67 far 0 86 0 - 9.5-21.6 Violated in 0 structures by 0.00 A. Peak 137 from fc12no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 206 from fc12no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 210 from fc12no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 248 from fc12no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 269 from fc12no.peaks (0.88, 2.19, 34.56 ppm; 4.02 A): 2 out of 8 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 QG1 VAL 77 - HB VAL 377 far 2 89 3 - 3.9-8.8 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 4.9-9.6 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 6.3-11.1 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 8.4-13.1 Violated in 0 structures by 0.00 A. Peak 281 from fc12no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 296 from fc12no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from fc12no.peaks (1.94, 2.01, 29.28 ppm; 3.87 A): 2 out of 25 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB2 GLU 413 far 2 47 5 - 2.5-7.0 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 4.5-15.8 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 5.0-12.9 HB2 ARG 74 - HB2 GLU 81 far 0 87 0 - 5.5-16.0 HB2 LEU 93 - HB2 GLU 413 far 0 63 0 - 6.4-13.2 HB2 ARG 74 - HB2 GLU 381 far 0 87 0 - 6.7-17.7 HB3 GLN 101 - HB3 GLU 60 far 0 92 0 - 6.9-21.2 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.0-10.7 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 7.6-17.1 HB2 LEU 65 - HB2 GLU 381 far 0 99 0 - 8.0-19.4 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 8.3-17.8 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 8.4-15.5 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 8.4-21.1 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 8.4-11.7 HB2 LEU 93 - HB3 GLU 60 far 0 94 0 - 8.7-18.5 HB3 GLU 81 - HB2 GLU 413 far 0 67 0 - 8.8-17.6 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 8.9-14.3 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 9.4-13.3 HB2 LEU 93 - HB3 GLU 360 far 0 94 0 - 9.6-14.6 HB VAL 104 - HB3 GLU 60 far 0 63 0 - 9.7-20.5 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 9.7-16.0 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 9.9-16.8 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 300 from fc12no.peaks (2.01, 1.94, 29.28 ppm; 3.89 A): 2 out of 27 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 QG PRO 75 - HB2 ARG 374 poor 11 50 23 - 2.3-9.4 HB2 PRO 109 - HB3 GLU 413 far 3 30 10 - 2.3-13.5 QB GLU 76 - HB2 ARG 74 far 3 59 5 - 3.7-8.0 HB2 GLU 113 - HB3 GLU 413 far 2 47 5 - 2.5-7.0 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 4.3-6.1 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 4.4-13.4 QB GLU 76 - HB2 ARG 374 far 0 59 0 - 4.4-12.6 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.7-5.7 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 5.1-9.8 HG LEU 93 - HB3 GLU 413 far 0 37 0 - 5.3-13.2 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.5-16.0 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 5.7-16.0 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 6.2-14.7 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 6.5-13.4 HB2 GLU 81 - HB2 ARG 374 far 0 86 0 - 6.7-17.7 QB GLN 82 - HB2 ARG 374 far 0 74 0 - 7.5-15.6 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 8.3-17.8 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 8.4-21.1 HB2 GLU 113 - HB3 GLU 381 far 0 100 0 - 8.8-17.6 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 9.4-16.2 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 9.7-16.0 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 9.9-19.8 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 9.9-16.8 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 9.9-14.9 QB GLU 76 - HB3 GLU 381 far 0 76 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 318 from fc12no.peaks (0.74, 3.76, 59.70 ppm; 4.45 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 2.1-3.8 4.0=100 QD1 LEU 87 + HA LEU 84 OK 100 100 100 100 1.0-3.0 3123=72, 3117/2.5=58, 2.1/3128=56, 1104/3017=50...(24) QD1 LEU 87 + HA LEU 384 OK 68 100 73 94 2.4-5.9 2.1/3124=32, 3117/2.5=31, 3123=28, 8270/1923=25...(14) QD1 LEU 84 - HA LEU 384 poor 19 100 35 55 2.0-5.9 8312/8279=23, 2997/2940=13, 3067/2941=12, 2.3/319=10...(9) ?HB3 LEU 73 - HA LEU 384 far 7 95 8 - 3.5-9.4 ?HB3 LEU 73 - HA LEU 84 far 5 95 5 - 4.4-7.6 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 5.4-11.0 QD2 LEU 89 - HA LEU 384 far 0 100 0 - 5.6-11.9 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 6.1-11.0 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 320 from fc12no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 359 from fc12no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 383 from fc12no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 401 from fc12no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 408 from fc12no.peaks (1.99, 2.40, 32.61 ppm; 5.50 A): 1 out of 7 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 poor 14 60 23 - 4.8-26.1 QB ARG 123 - HB2 PRO 398 far 9 92 10 - 3.4-26.4 HB3 PRO 126 - HB2 PRO 398 far 2 99 3 - 5.4-35.5 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 7.8-11.0 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 9.1-12.1 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 9.1-28.6 Violated in 0 structures by 0.00 A. Peak 412 from fc12no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 440 from fc12no.peaks (4.13, 1.45, 18.62 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 + QB ALA 102 OK 27 60 53 85 1.9-5.2 2.3/1796=55, 3437/2.9=24, 3448=19, 3438/5.3=16...(8) HA GLU 99 - QB ALA 102 far 6 85 8 - 3.3-5.2 Violated in 0 structures by 0.00 A. Peak 441 from fc12no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 455 from fc12no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 476 from fc12no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 487 from fc12no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HB2 PRO 112 + HB2 PRO 112 OK 97 97 - 100 HB3 PRO 38 + HB3 PRO 38 OK 43 43 - 100 Peak 516 from fc12no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 548 from fc12no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 555 from fc12no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 559 from fc12no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 584 from fc12no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 606 from fc12no.peaks (2.27, 1.09, 24.72 ppm; 3.81 A): 2 out of 14 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 419 OK 78 98 80 99 2.2-4.6 2.3/2139=53, 2.3/2133=48, ~1760=37, ~2140=35...(11) HG2 PRO 58 - QG1 VAL 119 far 0 98 0 - 4.0-10.1 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 4.6-10.6 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 5.6-8.9 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.8-8.4 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 5.8-8.5 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 6.4-13.2 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 6.4-9.5 HB2 LEU 89 - QG1 VAL 419 far 0 100 0 - 7.7-14.9 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 7.8-10.6 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 9.2-13.5 HB2 GLN 64 - QG1 VAL 419 far 0 95 0 - 10.0-14.0 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 608 from fc12no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 615 from fc12no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 623 from fc12no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from fc12no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 638 from fc12no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from fc12no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 655 from fc12no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 665 from fc12no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 667 from fc12no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from fc12no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 701 from fc12no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from fc12no.peaks (4.25, 1.28, 22.46 ppm; 3.91 A): 1 out of 7 assignments used, quality = 1.00: * HA THR 56 + QG2 THR 56 OK 100 100 100 100 2.1-3.2 3.2=100 HA GLU 53 - QG2 THR 56 far 8 83 10 - 3.8-5.9 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.9-6.1 HA GLU 53 - QG2 THR 356 far 0 83 0 - 6.1-16.0 HA THR 56 - QG2 THR 356 far 0 100 0 - 6.6-12.4 HA ALA 117 - QG2 THR 356 far 0 96 0 - 6.8-13.9 HA ALA 55 - QG2 THR 356 far 0 68 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 722 from fc12no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from fc12no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from fc12no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 756 from fc12no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 759 from fc12no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 772 from fc12no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from fc12no.peaks (0.28, 0.28, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 62 + QD2 LEU 62 OK 99 99 - 100 Peak 788 from fc12no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from fc12no.peaks (0.59, 0.59, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 801 from fc12no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 815 from fc12no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 842 from fc12no.peaks (0.73, 0.73, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD1 LEU 87 + QD1 LEU 87 OK 98 98 - 100 Peak 845 from fc12no.peaks (0.99, 0.99, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD2 LEU 87 + QD2 LEU 87 OK 98 98 - 100 Peak 857 from fc12no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 872 from fc12no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 899 from fc12no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 926 from fc12no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 929 from fc12no.peaks (-0.09, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 96 + QD2 LEU 96 OK 91 91 - 100 Peak 982 from fc12no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 990 from fc12no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from fc12no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 997 from fc12no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 1040 from fc12no.peaks (1.92, 1.92, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HB3 PRO 112 + HB3 PRO 112 OK 96 96 - 100 Peak 1062 from fc12no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1077 from fc12no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1169 from fc12no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1196 from fc12no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1221 from fc12no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1233 from fc12no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1243 from fc12no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1246 from fc12no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1255 from fc12no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1257 from fc12no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from fc12no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from fc12no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1268 from fc12no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1317 from fc12no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from fc12no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from fc12no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from fc12no.peaks (2.00, 4.22, 59.32 ppm; 4.21 A): 1 out of 18 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-3.0 3.0=100 QB ARG 70 - HA GLU 67 poor 14 58 25 - 3.5-7.0 QB ARG 70 - HA GLU 367 far 3 58 5 - 1.1-9.9 HB3 GLU 60 - HA GLU 360 far 2 100 3 - 4.0-10.8 QG PRO 75 - HA GLU 367 far 0 75 0 - 4.8-14.5 HB2 GLU 81 - HA GLU 367 far 0 88 0 - 5.0-19.2 HB2 GLU 81 - HA GLU 67 far 0 88 0 - 6.9-20.0 QG PRO 75 - HA GLU 67 far 0 75 0 - 7.0-14.1 HB3 PRO 97 - HA GLU 60 far 0 57 0 - 7.2-23.1 QB GLU 76 - HA GLU 367 far 0 82 0 - 8.1-17.4 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 8.1-13.5 HG LEU 93 - HA GLU 60 far 0 99 0 - 8.5-18.7 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 9.3-15.4 HB3 GLU 60 - HA GLU 367 far 0 92 0 - 9.3-18.2 QB GLU 54 - HA GLU 360 far 0 94 0 - 9.7-19.6 QB GLN 82 - HA GLU 367 far 0 91 0 - 9.7-19.0 QB GLU 76 - HA GLU 67 far 0 82 0 - 9.9-17.2 QB GLU 54 - HA GLU 60 far 0 94 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 1324 from fc12no.peaks (2.35, 4.22, 59.32 ppm; 4.01 A): 2 out of 11 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.7 3.7=100 HG2 GLU 67 + HA GLU 67 OK 68 71 95 100 3.3-4.2 4.1=94, 1.8/191=74, 950/3.0=50, ~2468=37...(10) HG2 GLU 67 - HA GLU 367 far 5 71 8 - 2.0-12.2 HB2 LEU 87 - HA GLU 367 far 1 55 3 - 3.7-13.1 HB2 LEU 87 - HA GLU 67 far 0 55 0 - 6.1-12.5 HG3 GLU 60 - HA GLU 360 far 0 100 0 - 6.3-11.0 HG3 GLU 60 - HA GLU 367 far 0 92 0 - 8.6-17.6 QG GLU 99 - HA GLU 60 far 0 90 0 - 8.7-21.0 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 9.0-14.8 HG2 GLN 101 - HA GLU 60 far 0 83 0 - 9.0-21.1 HG2 GLU 67 - HA GLU 360 far 0 83 0 - 9.5-17.5 Violated in 0 structures by 0.00 A. Peak 1333 from fc12no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1376 from fc12no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from fc12no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1387 from fc12no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from fc12no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1417 from fc12no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1422 from fc12no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1427 from fc12no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from fc12no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1441 from fc12no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from fc12no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1634 from fc12no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1678 from fc12no.peaks (0.28, 1.41, 18.89 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.27: QD2 LEU 62 + QB ALA 415 OK 27 100 28 100 3.0-6.1 8215/145=76, 8208/4.7=57, 977/3.6=53, 8218/839=45...(15) QD2 LEU 62 - QB ALA 115 poor 17 100 23 74 2.9-7.6 147/145=31, 166/1688=19, 1275/1270=14, 3833/3840=12...(10) Violated in 13 structures by 0.58 A. Peak 1679 from fc12no.peaks (0.52, 1.41, 18.89 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.67: QD1 LEU 96 + QB ALA 115 OK 67 81 93 90 2.0-4.7 3320=57, 165/1688=34, 182/178=24, 3591/1681=20...(11) QD1 LEU 96 - QB ALA 415 far 0 81 0 - 4.9-6.6 Violated in 2 structures by 0.02 A. Peak 1680 from fc12no.peaks (0.76, 1.41, 18.89 ppm; 4.07 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 89 - QB ALA 415 poor 8 65 38 35 1.8-8.4 3200/145=34 QD2 LEU 89 - QB ALA 115 far 7 65 10 - 3.0-7.7 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 5.2-8.5 QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.2-8.9 QD1 LEU 87 - QB ALA 415 far 0 71 0 - 8.8-13.9 Violated in 14 structures by 1.15 A. Peak 1681 from fc12no.peaks (0.89, 1.41, 18.89 ppm; 4.36 A): 2 out of 18 assignments used, quality = 0.80: QD2 LEU 118 + QB ALA 115 OK 56 81 70 100 2.1-5.1 3937/2.1=56, ~3942=55, ~3913=39, ~3888=36...(27) QQG VAL 104 + QB ALA 115 OK 54 78 100 69 1.5-3.0 3591/1679=36, 3580/1688=22, 7.2/1223=14, 1200/1199=9...(8) QD2 LEU 118 - QB ALA 415 far 14 81 18 - 2.9-6.4 QQG VAL 104 - QB ALA 415 far 4 78 5 - 4.2-6.0 HB3 LEU 96 - QB ALA 115 far 3 68 5 - 4.1-7.8 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 4.7-7.6 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 5.0-9.5 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.1-8.7 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.4-8.8 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 5.5-8.3 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 6.0-9.4 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 6.2-10.0 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 6.6-11.1 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 7.2-10.5 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 7.9-11.3 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 8.9-14.3 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 9.5-12.9 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 1682 from fc12no.peaks (1.75, 1.41, 18.89 ppm; 5.50 A): 1 out of 14 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 2.2-4.9 2.3/3686=97, 3887/2.1=89, 2.3/3674=76, 2.3/3671=76...(18) HB2 LEU 62 - QB ALA 115 far 12 100 13 - 4.8-11.3 HG LEU 89 - QB ALA 415 far 11 89 13 - 4.0-9.4 HG3 PRO 109 - QB ALA 415 poor 8 100 25 30 3.1-7.9 3698/1690=11, 3266/3253=10, 3698/2.9=9, 3680/1685=2 HG LEU 89 - QB ALA 115 far 4 89 5 - 4.2-9.5 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 5.7-9.3 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 7.2-10.8 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.5-10.3 HB2 ARG 108 - QB ALA 415 far 0 92 0 - 8.2-13.2 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.5-12.0 HG3 ARG 123 - QB ALA 415 far 0 100 0 - 8.7-16.1 HB2 LEU 86 - QB ALA 415 far 0 90 0 - 9.0-16.1 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 9.2-13.5 HG3 ARG 103 - QB ALA 415 far 0 100 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 1683 from fc12no.peaks (1.91, 1.41, 18.89 ppm; 5.47 A increased from 4.86 A): 5 out of 17 assignments used, quality = 0.99: HB2 LEU 93 + QB ALA 115 OK 66 83 83 97 1.4-5.9 3.0/1684=48, 6.9/145=45, ~3278=39, ~3293=31...(13) HG LEU 118 + QB ALA 115 OK 64 73 88 100 3.5-5.7 ~3942=79, 3888/2.1=69, ~3937=64, 3913/2.9=63...(14) HB3 PRO 109 + QB ALA 115 OK 55 73 75 100 2.7-6.0 2.3/1682=92, ~3704=74, 3686=73, 3.0/3674=69...(14) HB2 LEU 93 + QB ALA 415 OK 50 83 65 93 2.1-7.5 3258/3320=37, 158/180=32, 3.0/1684=32, 171/178=27...(15) HB3 GLU 113 + QB ALA 415 OK 45 99 48 96 1.5-10.8 1283/2.9=47, 3.0/3840=43, 4.0/1270=39, ~567=27...(15) HB3 GLU 113 - QB ALA 115 far 17 99 18 - 5.3-7.5 HB3 PRO 112 - QB ALA 415 far 15 100 15 - 2.2-9.4 HB3 PRO 112 - QB ALA 115 far 15 100 15 - 4.5-7.9 HB3 PRO 109 - QB ALA 415 far 6 73 8 - 4.7-8.3 QB ALA 61 - QB ALA 115 far 4 89 5 - 5.3-9.8 HG LEU 118 - QB ALA 415 lone 4 73 28 19 4.2-9.3 3913/1690=11, 8.1/1295=4, ~3917=3 QB ALA 61 - QB ALA 415 far 2 89 3 - 5.6-7.8 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 6.5-9.6 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.2-10.7 HB3 ARG 103 - QB ALA 415 far 0 99 0 - 9.0-12.3 HB3 GLU 125 - QB ALA 415 far 0 71 0 - 9.3-20.0 HG LEU 122 - QB ALA 415 far 0 73 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 1684 from fc12no.peaks (1.99, 1.41, 18.89 ppm; 4.86 A): 5 out of 15 assignments used, quality = 0.97: HG LEU 93 + QB ALA 115 OK 77 100 85 91 1.1-5.9 ~3278=40, ~3293=30, 3284/145=26, ~3299=25...(10) HB2 PRO 109 + QB ALA 115 OK 52 100 53 100 3.1-6.4 1.8/3686=95, 3704/2.9=86, 2.3/1682=80, 3.0/3674=55...(16) HG LEU 93 + QB ALA 415 OK 49 100 58 86 1.0-6.8 3265/3320=39, 3.0/1683=31, 3284/145=23, ~3299=19...(11) HB2 GLU 113 + QB ALA 415 OK 32 78 45 91 2.5-10.9 1.8/1683=40, 3.0/3840=36, 4.0/1270=32, ~1283=31...(11) HB VAL 104 + QB ALA 115 OK 24 60 70 57 2.4-5.3 1.9/1681=43, 3589/1679=23 HB2 PRO 109 - QB ALA 415 far 2 100 3 - 4.0-9.1 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.5-7.3 HB VAL 104 - QB ALA 415 far 0 60 0 - 5.8-9.0 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 6.0-10.0 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 7.4-14.4 QB ARG 123 - QB ALA 415 far 0 81 0 - 7.9-14.7 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.6-11.0 HB3 PRO 98 - QB ALA 115 far 0 99 0 - 8.7-12.3 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 8.8-11.4 HB2 ARG 103 - QB ALA 415 far 0 100 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 1685 from fc12no.peaks (2.12, 1.41, 18.89 ppm; 4.49 A): 3 out of 19 assignments used, quality = 0.99: QB GLU 114 + QB ALA 115 OK 90 100 90 100 3.1-4.7 1282/2.9=80, 5.0=70, ~3865=39, ~1281=38...(19) HB2 LEU 118 + QB ALA 115 OK 87 100 88 99 2.7-4.6 3.1/1681=50, ~3942=44, 8118/2.1=43, ~3937=36...(15) HG2 PRO 109 + QB ALA 115 OK 41 97 43 100 2.6-5.5 2.3/3686=80, 1.8/1682=77, 2.3/3674=50, 2.3/3671=50...(14) QB GLU 114 - QB ALA 415 poor 19 100 25 75 3.3-6.9 6.3/1270=16, 6.1/1683=14, 6.7/3840=14, 1282/1690=14...(14) QB GLN 59 - QB ALA 115 poor 14 99 23 64 3.6-10.8 3.2/839=53, 3.9/1687=8, 159/1688=6, 170/178=4...(6) HB2 PRO 112 - QB ALA 415 far 4 85 5 - 3.5-9.6 HB2 LEU 118 - QB ALA 415 far 2 100 3 - 4.4-8.8 QB GLN 59 - QB ALA 415 far 2 99 3 - 4.1-7.7 HG2 PRO 109 - QB ALA 415 far 2 97 3 - 3.3-8.7 QB GLN 105 - QB ALA 115 far 2 78 3 - 4.2-6.9 HB2 PRO 112 - QB ALA 115 far 0 85 0 - 4.6-7.6 QG GLU 90 - QB ALA 415 far 0 76 0 - 5.6-12.8 QB GLN 105 - QB ALA 415 far 0 78 0 - 6.3-9.8 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 6.8-10.3 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 7.4-14.8 QG GLU 90 - QB ALA 115 far 0 76 0 - 7.7-11.0 QB GLU 85 - QB ALA 415 far 0 99 0 - 9.1-14.3 QB GLU 85 - QB ALA 115 far 0 99 0 - 9.2-13.9 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1690 from fc12no.peaks (7.96, 1.41, 18.89 ppm; 4.06 A): 2 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 ALA 115 + QB ALA 415 OK 27 99 43 65 2.4-5.8 564/1270=14, 630/1691=11, 1285/4.7=10, 567/7.3=8...(17) H VAL 104 - QB ALA 115 far 0 97 0 - 4.6-7.2 H GLY 121 - QB ALA 415 far 0 97 0 - 6.4-12.9 H GLY 121 - QB ALA 115 far 0 97 0 - 6.5-8.2 H VAL 104 - QB ALA 415 far 0 97 0 - 8.0-10.1 H GLY 128 - QB ALA 115 far 0 92 0 - 8.5-19.7 Violated in 0 structures by 0.00 A. Peak 1691 from fc12no.peaks (8.50, 1.41, 18.89 ppm; 4.50 A): 3 out of 8 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 1.8-2.8 3.6=100 H ALA 116 + QB ALA 415 OK 36 100 50 72 1.5-7.2 982=16, 630/1690=14, 634/1270=14, 964/180=9...(17) H GLN 59 + QB ALA 115 OK 24 95 30 85 3.3-10.5 839=73, 164/145=14, 482/1207=13, 3358/1679=10...(8) H GLN 59 - QB ALA 415 far 0 95 0 - 4.9-6.9 H LEU 89 - QB ALA 415 far 0 100 0 - 4.9-11.5 H GLN 101 - QB ALA 115 far 0 99 0 - 5.5-8.6 H LEU 89 - QB ALA 115 far 0 100 0 - 6.2-10.5 H GLN 101 - QB ALA 415 far 0 99 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 1762 from fc12no.peaks (-0.63, -0.63, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QD2 LEU 73 + QD2 LEU 73 OK 93 93 - 100 Peak 1794 from fc12no.peaks (7.37, 1.45, 18.62 ppm; 4.12 A): 1 out of 11 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.1-3.1 3.7=100 H ILE 100 - QB ALA 102 far 0 100 0 - 4.6-5.9 HZ2 TRP 72 - QB ALA 342 far 0 67 0 - 6.6-16.0 QE PHE 47 - QB ALA 42 far 0 67 0 - 7.4-10.8 H TRP 72 - QB ALA 42 far 0 47 0 - 7.7-10.3 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 8.2-11.2 H ILE 100 - QB ALA 402 far 0 100 0 - 9.1-17.3 H TRP 72 - QB ALA 342 far 0 47 0 - 9.3-15.1 H GLU 67 - QB ALA 342 far 0 47 0 - 9.4-16.9 QE PHE 47 - QB ALA 342 far 0 67 0 - 9.8-13.0 H GLU 67 - QB ALA 42 far 0 47 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1795 from fc12no.peaks (8.09, 1.45, 18.62 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.3 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.1-4.9 H GLY 106 - QB ALA 102 far 0 76 0 - 4.4-5.8 H LEU 45 - QB ALA 342 far 0 47 0 - 9.0-15.4 Violated in 0 structures by 0.00 A. Peak 1796 from fc12no.peaks (2.38, 1.45, 18.62 ppm; 5.50 A increased from 4.80 A): 3 out of 9 assignments used, quality = 0.90: HB2 PRO 98 + QB ALA 102 OK 60 81 80 93 2.9-6.1 2.3/3448=78, ~3437=56, ~484=18, 8.8/1793=16 QG GLN 105 + QB ALA 102 OK 59 78 75 100 3.3-6.2 ~1587=84, 1588/2.1=61, 3504/5.7=60, 1215/1218=60...(7) HG2 GLN 101 + QB ALA 102 OK 40 100 40 100 4.1-6.2 6.1=75, 5.5/1210=68, 3511/5.6=68, 437/5.6=66...(14) QG GLN 105 - QB ALA 402 far 0 78 0 - 8.3-13.8 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 8.6-12.8 HG2 GLU 67 - QB ALA 342 far 0 66 0 - 8.8-17.2 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 8.9-16.6 HG2 GLU 114 - QB ALA 102 far 0 96 0 - 8.9-14.6 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1930 from fc12no.peaks (-0.65, 0.27, 26.98 ppm; 4.26 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 95 95 100 100 1.9-2.1 2.1=100 QD2 LEU 73 + QD1 LEU 373 OK 83 95 88 100 1.4-4.9 3067/8312=46, 106/4.8=46, 3133/8270=45, 3134/8223=34...(58) Violated in 0 structures by 0.00 A. Peak 2225 from fc12no.peaks (1.56, 4.22, 59.32 ppm; 4.81 A increased from 4.52 A): 1 out of 10 assignments used, quality = 0.30: QB ALA 63 + HA GLU 60 OK 30 97 83 37 2.9-5.2 5.9/2247=26, 911/2247=14 QB ALA 63 - HA GLU 360 far 5 97 5 - 4.6-9.6 ?HB3 LEU 73 - HA GLU 367 far 1 45 3 - 4.7-12.4 QB ALA 63 - HA GLU 67 far 0 87 0 - 5.2-9.3 QG ARG 74 - HA GLU 367 far 0 55 0 - 5.6-14.7 HB2 LEU 96 - HA GLU 60 far 0 92 0 - 5.8-19.5 QB ALA 63 - HA GLU 367 far 0 87 0 - 6.2-12.6 QG ARG 74 - HA GLU 67 far 0 55 0 - 7.7-14.8 HG12 ILE 100 - HA GLU 60 far 0 87 0 - 7.9-20.4 Violated in 3 structures by 0.05 A. Peak 2246 from fc12no.peaks (8.57, 4.22, 59.32 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.3-2.7 3.0=100 H CYS 69 + HA GLU 67 OK 51 84 65 93 3.0-5.5 959/3.6=56, 199/3.0=40, 987/2.5=28, 6.8=22...(11) H CYS 69 - HA GLU 367 poor 17 84 20 - 1.5-11.8 H GLU 60 - HA GLU 360 far 0 100 0 - 4.3-8.6 Violated in 0 structures by 0.00 A. Peak 3015 from fc12no.peaks (8.97, 1.76, 41.15 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.39: H VAL 88 + QB LEU 84 OK 39 93 43 99 3.5-6.4 3020/2.5=74, 364/3011=52, 5.0/3117=48, 4.2/3001=44...(11) H VAL 88 - QB LEU 384 far 14 93 15 - 3.6-8.1 Violated in 14 structures by 0.50 A. Peak 3153 from fc12no.peaks (7.19, 3.72, 67.96 ppm; 3.71 A): 0 out of 6 assignments used, quality = 0.00: HZ PHE 47 + HA VAL 388 far 14 96 15 - 2.5-8.0 HZ PHE 47 + HA VAL 88 far 5 96 5 - 3.6-6.9 H LEU 86 + HA VAL 388 far 0 100 0 - 5.9-10.9 HD1 TRP 72 + HA VAL 388 far 0 92 0 - 6.2-13.7 H LEU 86 + HA VAL 88 far 0 100 0 - 6.6-8.1 HD1 TRP 72 + HA VAL 88 far 0 92 0 - 8.4-13.5 Violated in 16 structures by 1.31 A. Peak 3154 from fc12no.peaks (7.37, 3.72, 67.96 ppm; 4.06 A): 1 out of 10 assignments used, quality = 0.32: QE PHE 47 + HA VAL 388 OK 32 100 33 100 2.7-7.3 95=96, 2.2/3153=72, 2762/3.2=50, 2405/3140=9 QE PHE 47 - HA VAL 88 far 5 100 5 - 4.0-6.4 HZ2 TRP 72 - HA VAL 388 far 2 100 3 - 2.7-10.0 HZ2 TRP 72 - HA VAL 88 far 2 100 3 - 4.1-8.9 H GLU 67 - HA VAL 388 far 2 87 3 - 3.5-10.2 H GLU 67 - HA VAL 88 far 0 87 0 - 4.4-10.0 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 4.7-8.9 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 4.8-11.2 H TRP 72 - HA VAL 388 far 0 73 0 - 8.4-14.3 H TRP 72 - HA VAL 88 far 0 73 0 - 8.9-14.0 Violated in 17 structures by 1.99 A. Peak 3876 from fc12no.peaks (0.90, 2.27, 37.01 ppm; 3.96 A): 1 out of 20 assignments used, quality = 0.30: QD2 LEU 118 + HG3 GLU 114 OK 30 98 33 95 1.6-6.0 3879/1.8=78, 3880/2.5=28, 3882/4.0=28, 3917/3865=23...(9) QD1 LEU 93 - HG3 GLU 114 poor 16 60 40 67 1.6-8.8 1265/3863=23, 3273/1.8=23, ~3269=14, 3880/2.5=12...(9) QD1 LEU 93 - HG3 GLU 414 far 11 60 18 - 2.4-6.4 QD1 LEU 118 - HG3 GLU 114 far 9 68 13 - 2.1-6.1 QD1 LEU 118 - HG3 GLU 414 far 3 68 5 - 3.2-8.9 QD2 LEU 118 - HG3 GLU 414 far 2 98 3 - 3.1-8.5 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 4.3-7.8 QD1 ILE 100 - QG GLU 354 far 0 66 0 - 4.4-6.8 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 6.2-12.0 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 6.5-12.3 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 6.7-11.9 HB3 LEU 96 - HG3 GLU 114 far 0 93 0 - 8.1-14.8 QD1 ILE 100 - HG3 GLU 414 far 0 68 0 - 8.6-14.3 QG2 ILE 100 - HG3 GLU 414 far 0 99 0 - 8.6-15.4 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 8.9-13.0 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 9.3-17.3 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 9.4-16.5 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 9.6-13.9 QD1 ILE 100 - QG GLU 54 far 0 66 0 - 9.7-14.7 QD2 LEU 86 - HG3 GLU 414 far 0 90 0 - 9.8-16.2 Violated in 12 structures by 0.88 A. Peak 8110 from fc12no.peaks (-0.09, 6.84, 91.10 ppm; 4.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 8111 from fc12no.peaks (0.94, 6.84, 91.10 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.75 A): 2 out of 16 assignments used, quality = 0.81: HB2 LEU 118 + HA ALA 115 OK 74 87 88 97 1.8-3.8 3.1/3942=49, 1303/586=42, 3.1/3937=34, 3.0/3888=34...(15) QB GLU 114 + HA ALA 115 OK 26 72 38 98 3.5-4.8 1685/2.1=62, 3859/3.0=45, 5.6=31, ~3865=25...(14) QB GLN 59 - HA ALA 116 poor 15 65 23 - 3.3-10.6 QB GLN 59 - HA ALA 416 far 11 65 18 - 2.3-6.5 QB GLU 114 - HA ALA 415 far 2 72 3 - 3.6-7.4 HB2 LEU 118 - HA ALA 116 far 0 90 0 - 4.6-7.1 HB2 LEU 118 - HA ALA 415 far 0 87 0 - 5.0-10.0 QB GLU 114 - HA ALA 416 far 0 75 0 - 5.2-10.7 HB2 LEU 118 - HA ALA 416 far 0 90 0 - 5.5-13.1 QB GLN 59 - HA ALA 115 far 0 62 0 - 5.7-13.8 QB GLN 59 - HA ALA 415 far 0 62 0 - 6.2-10.2 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.4-8.0 HB2 GLU 60 - HA ALA 116 far 0 96 0 - 7.5-15.0 HB2 GLU 60 - HA ALA 416 far 0 96 0 - 7.9-11.0 QG GLU 90 - HA ALA 415 far 0 98 0 - 8.4-17.3 QG GLU 53 - HA ALA 416 far 0 90 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.78 A): 0 out of 13 assignments used, quality = 0.00: HG2 GLN 101 + HA ALA 416 far 0 67 0 - 5.6-16.0 HG2 GLN 101 + HA ALA 115 far 0 65 0 - 7.8-10.7 HG2 GLN 101 + HA ALA 116 far 0 67 0 - 8.1-10.6 HB VAL 88 + HA ALA 116 far 0 70 0 - 8.6-15.4 HG2 GLN 101 + HA ALA 415 far 0 65 0 - 8.7-14.3 HB VAL 88 + HA ALA 115 far 0 67 0 - 9.1-15.6 QG GLU 99 + HA ALA 116 far 0 97 0 - 9.2-11.0 HB VAL 88 + HA ALA 415 far 0 67 0 - 9.2-16.5 QG GLU 99 + HA ALA 416 far 0 97 0 - 9.4-16.5 HG3 GLU 60 + HA ALA 416 far 0 99 0 - 9.6-12.3 QG GLU 99 + HA ALA 115 far 0 94 0 - 9.8-12.4 HB VAL 88 + HA ALA 416 far 0 70 0 - 9.8-14.9 HG3 GLU 60 + HA ALA 116 far 0 99 0 - 9.8-17.1 Violated in 20 structures by 2.97 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.11 A): 3 out of 16 assignments used, quality = 0.99: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.5-2.8 3.0=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.4-3.6 3.6=100 H GLN 59 + HA ALA 416 OK 69 100 70 99 2.7-4.9 840/2.1=69, 3.9/8252=51, 3.9/2136=46, ~8137=39...(11) H ALA 116 - HA ALA 415 poor 19 83 23 - 1.3-9.4 H ALA 116 - HA ALA 416 far 0 86 0 - 4.8-7.9 H GLN 59 - HA ALA 116 far 0 100 0 - 5.1-9.7 H GLN 59 - HA ALA 115 far 0 98 0 - 5.8-13.8 H GLN 101 - HA ALA 416 far 0 98 0 - 6.9-16.4 H GLN 59 - HA ALA 415 far 0 98 0 - 7.4-9.2 H GLN 101 - HA ALA 115 far 0 95 0 - 7.8-10.5 H GLN 101 - HA ALA 116 far 0 98 0 - 7.8-9.9 H LEU 89 - HA ALA 415 far 0 79 0 - 7.9-15.6 H GLY 127 - HA ALA 116 far 0 100 0 - 9.2-21.0 H LEU 89 - HA ALA 116 far 0 82 0 - 9.3-14.9 H LEU 89 - HA ALA 115 far 0 79 0 - 9.3-13.9 H LEU 89 - HA ALA 416 far 0 82 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.31 A): 2 out of 8 assignments used, quality = 0.98: H LEU 118 + HA ALA 115 OK 94 97 98 100 2.6-3.7 586=93, 3921/3942=53, 4.0/8118=42, 3916/3937=40...(11) H LEU 118 + HA ALA 116 OK 66 99 68 99 3.6-5.6 574/3.6=77, 1694/4.9=50, 8239/3959=43, 586/5.4=40...(12) H LEU 118 - HA ALA 415 far 2 97 3 - 4.4-11.1 H GLU 114 - HA ALA 415 far 2 94 3 - 2.8-9.8 H GLU 114 - HA ALA 115 far 0 94 0 - 4.6-6.0 H GLU 114 - HA ALA 416 far 0 97 0 - 5.5-9.8 H GLU 114 - HA ALA 116 far 0 97 0 - 5.6-7.5 H LEU 118 - HA ALA 416 far 0 99 0 - 7.2-10.7 Violated in 0 structures by 0.00 A. Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.71 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 73 + QE MET 83 far 12 95 13 - 1.6-7.1 HG LEU 73 + QE MET 383 far 5 95 5 - 2.6-8.1 QD1 LEU 65 + QE MET 383 far 0 71 0 - 9.7-13.3 Violated in 16 structures by 1.11 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.57 A): 0 out of 4 assignments used, quality = 0.00: HG3 LYS 80 + QE MET 383 far 2 100 3 - 3.1-14.1 HG3 LYS 80 + QE MET 83 far 0 100 0 - 4.1-7.3 Violated in 19 structures by 1.04 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.92 A increased from 3.49 A): 2 out of 7 assignments used, quality = 0.94: HB2 MET 83 + QE MET 83 OK 82 98 85 98 2.0-4.3 4.2=83, 3004/1636=49, 3.8/1648=39, 2970/2937=35...(7) HB VAL 77 + QE MET 83 OK 69 83 85 98 1.7-4.3 2775=69, 4.4/1647=44, 2.1/1730=41, 2776/1645=35...(12) HB VAL 77 - QE MET 383 far 0 83 0 - 5.2-11.3 HG3 GLU 81 - QE MET 383 far 0 98 0 - 5.6-15.6 HB2 MET 83 - QE MET 383 far 0 98 0 - 5.7-9.7 HG3 GLU 81 - QE MET 83 far 0 98 0 - 6.0-8.7 HG3 GLU 41 - QE MET 383 far 0 89 0 - 7.2-19.2 Violated in 0 structures by 0.00 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.13 A): 1 out of 7 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.0-3.4 3.3=100 HG2 MET 83 - QE MET 383 far 0 78 0 - 5.7-9.5 HB2 CYS 69 - QE MET 83 far 0 90 0 - 7.2-11.2 HB2 CYS 69 - QE MET 383 far 0 90 0 - 7.2-11.2 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.1-15.5 HD3 ARG 44 - QE MET 383 far 0 98 0 - 8.6-16.1 HB3 ASP 37 - QE MET 383 far 0 78 0 - 8.9-21.5 Violated in 0 structures by 0.00 A. Peak 8126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.72 A): 0 out of 4 assignments used, quality = 0.00: HE3 LYS 80 + QE MET 83 far 3 63 5 - 3.0-6.9 HE3 LYS 80 + QE MET 383 far 0 63 0 - 5.9-15.4 HD3 ARG 66 + QE MET 383 far 0 68 0 - 6.8-14.4 HD3 ARG 66 + QE MET 83 far 0 68 0 - 9.2-15.2 Violated in 19 structures by 1.53 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.08 A): 0 out of 6 assignments used, quality = 0.00: HA LYS 80 + QE MET 83 far 0 100 0 - 3.2-5.0 HA LYS 80 + QE MET 383 far 0 100 0 - 3.6-12.4 HA LEU 84 + QE MET 83 far 0 71 0 - 4.6-6.0 HA LEU 84 + QE MET 383 far 0 71 0 - 6.3-9.3 HA ARG 66 + QE MET 383 far 0 96 0 - 7.3-11.8 HA ARG 66 + QE MET 83 far 0 96 0 - 8.8-12.2 Violated in 20 structures by 0.79 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.12 A): 0 out of 6 assignments used, quality = 0.00: H LEU 73 + QE MET 383 far 8 81 10 - 3.4-10.3 H LEU 73 + QE MET 83 far 6 81 8 - 3.3-8.5 H GLU 41 + QE MET 383 far 0 99 0 - 5.4-17.2 H ARG 70 + QE MET 383 far 0 98 0 - 6.1-10.2 H ARG 70 + QE MET 83 far 0 98 0 - 6.6-9.5 H GLU 41 + QE MET 83 far 0 99 0 - 8.1-14.8 Violated in 17 structures by 1.15 A. Peak 8129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 8130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 3.77 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QE MET 83 far 0 100 0 - 3.9-5.3 HA MET 83 + QE MET 383 far 0 100 0 - 7.6-10.9 Violated in 20 structures by 0.79 A. Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.18 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 50 - HA GLU 60 far 6 76 8 - 4.1-6.2 QE PHE 50 - HA GLU 360 lone 2 76 50 6 1.4-11.5 2258/5.4=6 QE PHE 50 - HA GLU 367 far 0 65 0 - 7.7-14.8 QE PHE 50 - HA GLU 67 far 0 65 0 - 9.1-12.6 Violated in 8 structures by 0.30 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.05 A): 0 out of 10 assignments used, quality = 0.00: H ARG 44 + HA GLU 367 far 0 91 0 - 4.4-15.9 H GLU 53 + HA GLU 360 far 0 60 0 - 4.9-17.5 H GLU 53 + HA GLU 60 far 0 60 0 - 5.8-9.8 H ARG 44 + HA GLU 67 far 0 91 0 - 7.5-11.3 H ALA 55 + HA GLU 60 far 0 85 0 - 8.1-12.3 H ASP 120 + HA GLU 360 far 0 60 0 - 8.5-15.7 H GLU 54 + HA GLU 360 far 0 87 0 - 8.8-21.2 H GLU 54 + HA GLU 60 far 0 87 0 - 9.1-13.5 H ASP 120 + HA GLU 60 far 0 60 0 - 9.6-20.1 H ALA 55 + HA GLU 360 far 0 85 0 - 9.7-19.4 Violated in 20 structures by 1.74 A. Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.82 A): 3 out of 10 assignments used, quality = 0.99: HE22 GLN 59 + QB ALA 416 OK 91 99 93 100 1.6-4.1 856=97, 1.7/850=77, 3.9/8137=53, 3.5/1622=44...(17) HZ PHE 92 + QB ALA 116 OK 87 93 95 99 1.5-5.4 176=84, 2.2/162=44, ~3893=27, 3892/2.1=26...(13) QD PHE 92 + QB ALA 116 OK 40 96 45 94 3.3-6.9 2.2/162=44, 3.8/176=43, 145/4.6=40, ~3893=27...(12) QD PHE 92 - QB ALA 416 poor 19 96 30 65 3.0-8.6 2.2/1657=22, 147/1618=22, ~964=8, 164/840=8...(14) HZ PHE 92 - QB ALA 416 far 16 93 18 - 2.1-8.9 HE22 GLN 59 - QB ALA 116 far 5 99 5 - 3.1-6.5 H LEU 96 - QB ALA 416 far 0 60 0 - 5.3-11.4 HE22 GLN 107 - QB ALA 416 far 0 99 0 - 5.5-14.9 H LEU 96 - QB ALA 116 far 0 60 0 - 6.3-9.2 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 8134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 8137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.13 A): 1 out of 24 assignments used, quality = 0.46: QB GLN 59 + QB ALA 416 OK 46 98 50 95 1.3-4.9 2.5/1622=38, 3.2/840=31, 3.9/850=30, 3.9/856=29...(14) HB2 LEU 118 - QB ALA 416 far 7 100 8 - 2.8-11.9 QB GLU 114 - QB ALA 416 far 2 100 3 - 3.1-8.3 QB GLN 59 - QB ALA 116 far 2 98 3 - 3.2-7.6 HG2 PRO 109 - QB ALA 416 far 0 95 0 - 3.6-12.0 QB GLN 105 - QB ALA 416 far 0 73 0 - 3.9-13.4 HB2 PRO 112 - QB ALA 116 far 0 81 0 - 4.5-8.2 HB2 PRO 112 - QB ALA 416 far 0 81 0 - 4.5-9.2 QB GLU 114 - QB ALA 116 far 0 100 0 - 4.8-6.4 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 5.3-7.2 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 5.8-9.4 HB2 GLU 60 - QB ALA 416 far 0 99 0 - 6.1-8.7 HG3 PRO 97 - QB ALA 416 far 0 85 0 - 6.4-15.2 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 7.0-11.5 QB GLU 85 - QB ALA 116 far 0 100 0 - 7.8-14.3 HB3 GLN 64 - QB ALA 416 far 0 78 0 - 8.1-13.9 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 8.4-10.7 QG GLU 90 - QB ALA 116 far 0 81 0 - 8.5-13.2 QB GLN 105 - QB ALA 116 far 0 73 0 - 8.6-10.3 QG GLU 90 - QB ALA 416 far 0 81 0 - 8.7-13.6 QB GLU 85 - QB ALA 416 far 0 100 0 - 9.0-14.4 QB GLU 67 - QB ALA 116 far 0 100 0 - 9.6-15.3 HG3 PRO 98 - QB ALA 416 far 0 89 0 - 9.7-19.3 QB GLU 67 - QB ALA 416 far 0 100 0 - 9.9-15.3 Violated in 8 structures by 0.51 A. Peak 8138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.31 A): 0 out of 7 assignments used, quality = 0.00: HG2 GLN 101 + QB ALA 416 far 0 93 0 - 4.6-13.7 HG3 GLU 60 + QB ALA 416 far 0 99 0 - 7.1-10.3 QG GLU 99 + QB ALA 416 far 0 78 0 - 7.2-14.9 HG2 GLN 101 + QB ALA 116 far 0 93 0 - 8.3-10.7 HG3 GLU 60 + QB ALA 116 far 0 99 0 - 8.4-13.3 QG GLU 99 + QB ALA 116 far 0 78 0 - 9.1-10.9 HG2 GLU 67 + QB ALA 416 far 0 93 0 - 9.7-16.4 Violated in 20 structures by 3.37 A. Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.23: HB3 LEU 62 + QB ALA 416 OK 23 76 33 93 2.0-8.3 3.1/1618=57, 3.1/1619=48, 4.0/1661=31, ~3886=21...(9) HB3 LEU 62 - QB ALA 116 far 0 76 0 - 4.1-7.6 HB3 LEU 89 - QB ALA 116 far 0 100 0 - 6.0-12.2 HB3 LEU 65 - QB ALA 416 far 0 96 0 - 6.2-12.2 HB3 LEU 89 - QB ALA 416 far 0 100 0 - 7.3-11.4 HB3 LEU 65 - QB ALA 116 far 0 96 0 - 9.0-12.7 HB3 LEU 86 - QB ALA 116 far 0 100 0 - 9.8-16.8 Violated in 13 structures by 1.87 A. Peak 8140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 3.00 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - QB ALA 416 poor 6 93 30 23 1.6-9.2 3353/856=11, 165/1657=5, 3358/840=5, 3355/850=4 QD1 LEU 96 - QB ALA 116 far 0 93 0 - 4.2-6.0 Violated in 17 structures by 1.28 A. Peak 8141 from fc12no.peaks (0.34, 1.25, 18.25 ppm; 3.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 8142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.13 A): 0 out of 10 assignments used, quality = 0.00: HB2 LEU 65 + QB ALA 61 far 9 89 10 - 3.6-6.3 HB2 LEU 65 + QB ALA 361 far 0 89 0 - 4.9-7.7 HB2 GLU 53 + QB ALA 61 far 0 97 0 - 6.2-10.3 HB3 GLN 101 + QB ALA 361 far 0 95 0 - 8.3-14.0 HB3 GLN 101 + QB ALA 61 far 0 95 0 - 8.4-15.7 QB ARG 70 + QB ALA 361 far 0 92 0 - 9.0-14.4 HB3 GLU 81 + QB ALA 361 far 0 73 0 - 9.5-18.8 QB ARG 123 + QB ALA 361 far 0 97 0 - 9.6-13.4 HB VAL 104 + QB ALA 361 far 0 100 0 - 9.8-13.1 HB VAL 104 + QB ALA 61 far 0 100 0 - 9.9-14.6 Violated in 18 structures by 0.71 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: HG13 ILE 100 + QB ALA 361 far 0 85 0 - 9.2-12.1 HG13 ILE 100 + QB ALA 61 far 0 85 0 - 9.4-15.2 Violated in 20 structures by 5.16 A. Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 5.31 A increased from 4.25 A): 2 out of 8 assignments used, quality = 0.86: HG LEU 65 + QB ALA 61 OK 80 99 88 92 2.7-5.7 2.1/1598=53, 2.1/1597=51, 2375/8209=40, 2380/4.9=20...(6) HG LEU 65 + QB ALA 361 OK 31 99 38 84 4.1-7.7 2.1/1597=39, 2.1/1598=38, 2375/8209=24, 2380/4.9=15...(9) QD2 LEU 68 - QB ALA 61 far 0 90 0 - 6.2-11.1 QG2 VAL 119 - QB ALA 361 far 0 100 0 - 6.7-8.3 QG2 VAL 119 - QB ALA 61 far 0 100 0 - 8.0-10.9 QD2 LEU 68 - QB ALA 361 far 0 90 0 - 8.5-12.0 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 8.5-10.9 QD2 LEU 87 - QB ALA 361 far 0 90 0 - 8.7-11.1 Violated in 1 structures by 0.01 A. Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.02 A): 2 out of 5 assignments used, quality = 0.87: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.1-2.6 2.9=100 H ALA 61 + QB ALA 361 OK 23 83 45 61 2.4-7.0 6.7/1600=22, 6.7/1596=20, 8217/1595=13, 177/882=13...(8) H GLU 114 - QB ALA 361 far 0 83 0 - 8.5-11.8 H GLU 114 - QB ALA 61 far 0 83 0 - 8.7-11.9 H LEU 118 - QB ALA 361 far 0 73 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.37: HB THR 56 + QB ALA 55 OK 37 83 48 94 3.3-5.1 3.0/2106=52, 4.1/1707=50, 5.9=29, 4.4/8151=28...(9) HA ARG 123 - QB ALA 355 far 0 90 0 - 7.1-14.5 HA ALA 61 - QB ALA 55 far 0 99 0 - 9.7-11.5 HB THR 56 - QB ALA 355 far 0 83 0 - 10.0-15.2 Violated in 11 structures by 0.40 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 5.43 A increased from 4.57 A): 1 out of 5 assignments used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 4.2-5.3 5.8=83, 3.6/2106=80, 2124/2.1=78, 4.6/1707=76...(12) HE21 GLN 101 - QB ALA 55 far 0 81 0 - 8.5-20.9 H ALA 95 - QB ALA 55 far 0 93 0 - 9.0-19.7 HE21 GLN 59 - QB ALA 55 far 0 87 0 - 9.0-12.1 H GLY 57 - QB ALA 355 far 0 90 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 8152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QB ALA 55 + QB ALA 55 OK 76 76 - 100 Peak 8153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.25 A): 0 out of 4 assignments used, quality = 0.00: HB2 ASP 120 + HA GLU 413 far 0 86 0 - 6.5-15.7 HB2 ASP 120 + HA GLU 113 far 0 86 0 - 7.0-12.8 QD ARG 48 + HA ARG 366 far 0 42 0 - 8.9-15.7 QD ARG 48 + HA ARG 66 far 0 42 0 - 9.1-14.1 Violated in 20 structures by 3.57 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.84 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 96 + HA GLU 413 far 0 100 0 - 5.8-12.0 QD1 LEU 96 + HA GLU 113 far 0 100 0 - 6.1-9.8 Violated in 20 structures by 2.41 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.69 A increased from 4.17 A): 2 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + HA GLU 413 OK 94 99 95 100 1.9-4.9 1618/1623=60, 2.1/3837=51, 8213=50, 1275/3.0=36...(25) QD2 LEU 62 + HA GLU 113 OK 39 99 43 93 2.6-6.9 2.1/3837=29, 8211/3.9=20, 3751/4.9=18, 3834/3.9=17...(21) QD1 LEU 73 - HA ARG 366 far 0 51 0 - 4.8-9.7 QD1 LEU 73 - HA ARG 66 far 0 51 0 - 5.3-9.1 QD2 LEU 62 - HA ARG 66 far 0 55 0 - 5.5-8.7 HB3 ARG 44 - HA ARG 66 far 0 56 0 - 5.6-12.5 HB3 ARG 44 - HA ARG 366 far 0 56 0 - 5.9-12.6 QD2 LEU 62 - HA ARG 366 far 0 55 0 - 6.1-10.1 Violated in 1 structures by 0.01 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.40 A): 1 out of 12 assignments used, quality = 0.36: H CYS 69 + HA ARG 66 OK 36 47 85 91 2.7-5.8 986/2541=46, 4.0/2546=42, 199/3.6=39, 959/6.5=29...(8) H CYS 69 - HA ARG 366 far 6 47 13 - 2.5-9.0 HE ARG 44 - HA ARG 66 far 1 27 5 - 4.4-13.7 H LEU 65 - HA ARG 66 far 0 33 0 - 4.6-6.2 H LEU 65 - HA ARG 366 far 0 33 0 - 4.6-8.7 HE ARG 44 - HA ARG 366 far 0 27 0 - 7.4-12.6 H GLU 60 - HA GLU 413 far 0 70 0 - 7.4-10.4 H GLU 60 - HA GLU 113 far 0 70 0 - 8.0-12.2 H LEU 65 - HA GLU 413 far 0 70 0 - 8.2-12.6 H GLN 105 - HA GLU 413 far 0 67 0 - 8.4-16.6 H GLN 105 - HA GLU 113 far 0 67 0 - 9.5-13.5 H LEU 65 - HA GLU 113 far 0 70 0 - 9.8-13.3 Violated in 4 structures by 0.19 A. Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 3.96 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLU 76 + QG2 VAL 377 far 11 89 13 - 1.8-10.7 HG3 GLU 76 + QG2 VAL 77 far 11 89 13 - 2.8-6.5 HG2 PRO 40 + QG2 VAL 377 far 3 100 3 - 3.5-15.1 HG2 PRO 40 + QG2 VAL 77 far 0 100 0 - 6.2-13.6 HG3 GLU 85 + QG2 VAL 77 far 0 99 0 - 6.9-14.3 HG3 GLU 85 + QG2 VAL 377 far 0 99 0 - 7.2-16.8 HB2 PRO 38 + QG2 VAL 377 far 0 100 0 - 9.9-21.0 Violated in 12 structures by 0.73 A. Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.7-3.8 4.0=100 H VAL 77 - QG2 VAL 377 far 7 100 8 - 3.9-10.3 Violated in 0 structures by 0.00 A. Peak 8161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.99 A): 2 out of 8 assignments used, quality = 0.95: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.8 2.9=100 H ALA 95 + QB ALA 395 OK 25 93 45 60 2.6-7.6 6.6/3274=20, 423/1177=15, 3.4/1715=13, 1114/1713=13...(8) HE21 GLN 101 - QB ALA 95 far 0 81 0 - 4.1-8.2 H GLY 57 - QB ALA 95 far 0 90 0 - 4.4-13.9 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 4.7-10.3 HE21 GLN 59 - QB ALA 395 far 0 87 0 - 5.4-7.9 H GLY 57 - QB ALA 395 far 0 90 0 - 5.6-8.9 HE21 GLN 101 - QB ALA 395 far 0 81 0 - 6.7-10.1 Violated in 0 structures by 0.00 A. Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 3.95 A): 0 out of 9 assignments used, quality = 0.00: HA TYR 52 + QB ALA 395 far 10 100 10 - 3.2-5.1 HA TYR 52 + QB ALA 95 far 2 100 3 - 3.9-10.9 HD2 PRO 58 + QB ALA 395 far 0 97 0 - 5.5-8.1 HD2 PRO 58 + QB ALA 95 far 0 97 0 - 5.6-12.2 HA GLN 64 + QB ALA 95 far 0 87 0 - 6.3-13.7 HA ALA 63 + QB ALA 95 far 0 100 0 - 6.6-13.3 HA GLN 64 + QB ALA 395 far 0 87 0 - 7.1-11.6 HA ALA 63 + QB ALA 395 far 0 100 0 - 8.5-12.1 HA ALA 102 + QB ALA 95 far 0 57 0 - 8.7-12.6 Violated in 14 structures by 0.44 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.94 A increased from 4.39 A): 4 out of 15 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 3.8-4.9 4.9=100 HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.1-5.0 4.9=100 HA3 GLY 94 + QB ALA 395 OK 48 100 53 91 1.3-10.3 5.3/3274=48, 5.9/8171=41, 2.9/1177=26, 3.4/8163=16...(13) HA2 GLY 94 + QB ALA 395 OK 31 65 50 95 2.2-9.8 5.3/3274=48, 5.9/8171=41, 3340/5.9=40, 2.9/1177=26...(10) HA LEU 62 - QB ALA 395 far 0 100 0 - 5.4-8.6 HA LEU 62 - QB ALA 95 far 0 100 0 - 5.8-9.3 HD3 PRO 112 - QB ALA 395 far 0 78 0 - 6.7-14.4 HA GLU 113 - QB ALA 95 far 0 93 0 - 6.8-11.7 HA LEU 45 - QB ALA 395 far 0 81 0 - 7.1-13.5 HA GLU 113 - QB ALA 395 far 0 93 0 - 8.4-12.4 HA ARG 66 - QB ALA 395 far 0 90 0 - 8.8-12.9 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 8.8-14.5 HA LEU 45 - QB ALA 95 far 0 81 0 - 8.9-14.1 HA ARG 66 - QB ALA 95 far 0 90 0 - 9.9-12.8 HA VAL 104 - QB ALA 95 far 0 94 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.03 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 + QB ALA 395 far 2 97 3 - 4.1-7.1 QD1 LEU 65 + QB ALA 95 far 0 97 0 - 4.3-6.8 QD2 LEU 89 + QB ALA 395 far 0 65 0 - 4.9-12.0 QD2 LEU 89 + QB ALA 95 far 0 65 0 - 7.4-9.8 QD1 LEU 87 + QB ALA 395 far 0 71 0 - 9.9-13.9 Violated in 18 structures by 1.02 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.41: QD2 LEU 65 + QB ALA 395 OK 41 99 48 86 3.3-6.6 281/278=57, 272/267=42, 2014/1714=22, 3229/3232=14...(8) QD2 LEU 65 - QB ALA 95 poor 17 99 30 57 3.7-6.9 281/1722=14, 272/267=14, 2403/8165=12, 3229/3232=9...(11) HG2 ARG 44 - QB ALA 95 far 0 96 0 - 6.9-14.0 HG2 ARG 44 - QB ALA 395 far 0 96 0 - 7.7-14.7 Violated in 13 structures by 0.65 A. Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + QB ALA 395 far 0 92 0 - 6.7-10.1 QD1 LEU 68 + QB ALA 95 far 0 92 0 - 8.4-10.8 Violated in 20 structures by 3.95 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.39 A): 1 out of 11 assignments used, quality = 0.29: HB2 LEU 93 + QB ALA 395 OK 29 85 38 92 2.9-11.0 2.9/3274=65, 3258/5.5=28, 4.6/1177=15, 4.0/1726=12...(16) HB2 LEU 65 - QB ALA 395 far 0 100 0 - 4.5-9.6 HB3 GLN 101 - QB ALA 95 far 0 100 0 - 5.3-9.9 HB2 LEU 93 - QB ALA 95 far 0 85 0 - 5.7-7.4 HB2 LEU 65 - QB ALA 95 far 0 100 0 - 6.7-10.0 HB2 GLU 53 - QB ALA 95 far 0 73 0 - 7.1-15.0 HB2 GLU 53 - QB ALA 395 far 0 73 0 - 8.0-9.6 HB VAL 104 - QB ALA 95 far 0 90 0 - 8.4-11.0 HB3 GLN 101 - QB ALA 395 far 0 100 0 - 8.9-11.6 QB ARG 46 - QB ALA 395 far 0 71 0 - 9.5-11.4 HG LEU 118 - QB ALA 95 far 0 92 0 - 9.9-13.3 Violated in 16 structures by 3.82 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.52 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 95 lone 4 68 50 12 1.2-14.1 5.0/1725=5, 6.3/3310=4, 8.3/1726=2 HG3 GLU 60 - QB ALA 395 far 0 68 0 - 5.1-10.1 HB VAL 88 - QB ALA 395 far 0 100 0 - 6.6-11.6 HB VAL 88 - QB ALA 95 far 0 100 0 - 7.3-10.6 QG GLU 99 - QB ALA 95 far 0 97 0 - 8.0-9.0 HB2 LEU 87 - QB ALA 395 far 0 100 0 - 9.8-14.6 QG GLU 99 - QB ALA 395 far 0 97 0 - 9.9-12.3 Violated in 12 structures by 1.39 A. Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.64 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLN 64 + QB ALA 95 far 2 99 3 - 3.7-13.5 HG2 GLN 64 + QB ALA 395 far 0 99 0 - 5.4-10.8 HB3 ASP 120 + QB ALA 395 far 0 100 0 - 8.1-15.2 HB3 ASP 120 + QB ALA 95 far 0 100 0 - 8.3-13.3 HA ARG 44 + QB ALA 95 far 0 94 0 - 8.8-13.3 HA ARG 44 + QB ALA 395 far 0 94 0 - 9.2-12.8 Violated in 20 structures by 2.78 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.77 A): 0 out of 6 assignments used, quality = 0.00: QD ARG 48 + QB ALA 395 far 0 71 0 - 4.5-9.9 HB3 HIS 51 + QB ALA 395 far 0 99 0 - 5.6-7.3 QD ARG 48 + QB ALA 95 far 0 71 0 - 5.9-10.9 HB3 HIS 51 + QB ALA 95 far 0 99 0 - 7.3-11.9 HB3 CYS 49 + QB ALA 395 far 0 89 0 - 7.7-9.8 HB3 CYS 49 + QB ALA 95 far 0 89 0 - 9.5-12.9 Violated in 20 structures by 1.84 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.43 A): 2 out of 8 assignments used, quality = 0.90: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 1.9-3.2 3.1=100 QD1 LEU 93 + QD2 LEU 396 OK 35 100 38 95 2.4-8.6 ~3318=67, ~3265=47, ~3258=35, 3.9/3260=19...(11) QD1 LEU 93 - QD2 LEU 96 far 7 100 8 - 3.9-6.9 HB3 LEU 96 - QD2 LEU 396 far 2 84 3 - 4.4-9.2 QD2 LEU 118 - QD2 LEU 96 far 0 73 0 - 5.3-8.1 QD1 LEU 118 - QD2 LEU 96 far 0 99 0 - 6.1-8.4 QD2 LEU 118 - QD2 LEU 396 far 0 73 0 - 6.5-9.7 QD1 LEU 118 - QD2 LEU 396 far 0 99 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.62 A increased from 4.34 A): 3 out of 19 assignments used, quality = 0.96: HB3 PRO 58 + QD2 LEU 396 OK 82 94 88 100 1.2-5.0 2139/3949=55, 2140/1753=54, 2175/167=44, 245/252=42...(20) HG3 PRO 97 + QD2 LEU 96 OK 69 95 73 100 2.1-5.7 2.3/3327=84, 2.3/3413=70, 3410=70, 1.8/1748=57...(14) QB GLN 59 + QD2 LEU 96 OK 21 78 50 55 1.4-11.1 170/183=13, 159/167=11, ~3358=11, 3.9/3347=10...(9) HB3 PRO 58 - QD2 LEU 96 far 5 94 5 - 4.6-8.7 QB GLN 59 - QD2 LEU 396 far 0 78 0 - 5.1-7.6 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 5.8-9.9 QB GLN 105 - QD2 LEU 96 far 0 99 0 - 5.8-8.5 QB GLN 105 - QD2 LEU 396 far 0 99 0 - 5.9-13.6 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 6.3-13.5 HG3 PRO 98 - QD2 LEU 396 far 0 93 0 - 6.9-16.3 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 7.5-10.4 QB GLU 114 - QD2 LEU 396 far 0 68 0 - 7.6-11.1 HG3 PRO 97 - QD2 LEU 396 far 0 95 0 - 7.8-11.0 HB2 PRO 112 - QD2 LEU 396 far 0 97 0 - 8.1-13.0 HG2 PRO 109 - QD2 LEU 396 far 0 86 0 - 8.5-14.2 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 8.6-11.0 HB2 GLU 125 - QD2 LEU 396 far 0 60 0 - 9.3-19.8 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 9.5-15.8 QG PRO 126 - QD2 LEU 396 far 0 82 0 - 9.7-20.0 Violated in 1 structures by 0.00 A. Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.8-3.9 3.7=100 HA GLU 90 - QD2 LEU 396 far 2 82 3 - 4.0-16.9 HA LEU 96 - QD2 LEU 396 far 0 98 0 - 5.9-9.5 HA GLU 114 - QD2 LEU 396 far 0 57 0 - 7.0-12.0 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 8.2-11.4 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.49 A): 3 out of 20 assignments used, quality = 0.98: HD3 PRO 58 + QD2 LEU 396 OK 85 98 88 98 2.4-6.1 2156/1753=52, 2161/252=46, 2160/240=43, 3.0/8178=29...(21) HD2 PRO 97 + QD2 LEU 96 OK 82 96 85 100 2.5-4.9 1.8/3327=89, 3413=84, 40/252=75, 2.3/3410=58...(17) HD3 PRO 58 + QD2 LEU 96 OK 43 98 50 88 1.4-10.7 8242/3.1=65, 2162/1189=14, ~927=12, ~914=10...(18) HA3 GLY 94 - QD2 LEU 396 poor 20 84 28 84 2.1-12.4 ~3340=42, ~3330=28, 5.3/3260=15, ~1181=15...(11) HD3 PRO 98 - QD2 LEU 96 poor 12 62 20 - 4.2-8.2 HA3 GLY 94 - QD2 LEU 96 far 6 84 8 - 2.1-8.3 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 5.2-8.2 HA GLU 54 - QD2 LEU 396 far 0 73 0 - 5.5-8.8 HD3 PRO 98 - QD2 LEU 396 far 0 62 0 - 5.7-14.7 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 6.4-11.2 HA GLU 54 - QD2 LEU 96 far 0 73 0 - 6.7-15.3 HA GLU 113 - QD2 LEU 396 far 0 98 0 - 6.9-11.8 HD2 PRO 97 - QD2 LEU 396 far 0 96 0 - 7.2-10.3 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 7.5-12.0 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 7.7-14.3 HA ARG 48 - QD2 LEU 396 far 0 65 0 - 8.0-13.7 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 8.0-10.7 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.1-14.7 HA VAL 104 - QD2 LEU 396 far 0 97 0 - 9.2-12.3 HA2 GLY 110 - QD2 LEU 396 far 0 95 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 8184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.46 A): 4 out of 14 assignments used, quality = 0.98: HG LEU 87 + QD2 LEU 73 OK 82 90 93 99 1.4-4.4 3132=55, 2.1/3133=53, 2.1/3134=50, ~3115=36...(16) HG LEU 84 + QD2 LEU 73 OK 65 97 68 99 2.2-5.9 2.1/3067=56, 2.5/1782=38, ~2997=36, 2993/2.1=33...(18) HG LEU 87 + QD2 LEU 373 OK 43 90 48 100 1.6-6.8 2.1/8222=75, ~8270=67, ~8229=65, ~8280=60...(19) HG LEU 84 + QD2 LEU 373 OK 34 97 35 100 1.7-7.9 2.1/3067=80, ~8312=71, 2993/2.1=52, ~2997=26...(16) HB3 ARG 74 - QD2 LEU 73 far 9 68 13 - 3.7-7.1 HG LEU 86 - QD2 LEU 73 far 6 85 8 - 4.1-7.1 HG LEU 86 - QD2 LEU 373 far 4 85 5 - 4.4-10.3 HB3 ARG 74 - QD2 LEU 373 far 3 68 5 - 3.9-9.7 HB3 GLU 41 - QD2 LEU 373 far 2 63 3 - 3.4-12.8 HG2 GLN 91 - QD2 LEU 373 far 0 85 0 - 6.8-14.0 HG3 PRO 112 - QD2 LEU 373 far 0 97 0 - 7.1-13.2 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 7.2-13.0 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 7.6-11.3 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 9.7-14.1 Violated in 1 structures by 0.01 A. Peak 8185 from fc12no.peaks (3.25, -0.63, 21.81 ppm; 4.54 A): 1 out of 7 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 1.5-4.1 4.1=100 HA LEU 73 - QD2 LEU 373 poor 20 80 25 - 2.9-7.7 HD2 ARG 70 - QD2 LEU 73 poor 14 63 23 - 4.2-8.7 HD2 ARG 70 - QD2 LEU 373 far 11 63 18 - 4.1-9.2 QD ARG 46 - QD2 LEU 373 far 0 97 0 - 7.1-15.5 HB2 PHE 47 - QD2 LEU 373 far 0 80 0 - 8.1-14.0 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.24 A): 2 out of 13 assignments used, quality = 0.98: HB VAL 119 + QG2 VAL 119 OK 97 97 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 419 OK 49 83 63 95 1.8-4.8 2.3/1760=43, 2.3/2140=38, 2.3/2156=36, 2.3/2131=32...(9) HG2 PRO 97 - QG2 VAL 119 far 0 100 0 - 4.1-7.8 HG3 GLU 114 - QG2 VAL 419 far 0 97 0 - 5.2-12.9 HG2 PRO 58 - QG2 VAL 119 far 0 83 0 - 5.7-9.9 QG GLU 54 - QG2 VAL 419 far 0 89 0 - 5.8-9.2 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 6.2-10.9 HB VAL 119 - QG2 VAL 419 far 0 97 0 - 6.7-11.1 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 6.8-11.7 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 7.3-9.8 QB GLN 107 - QG2 VAL 419 far 0 87 0 - 7.3-15.4 QG GLU 125 - QG2 VAL 419 far 0 76 0 - 8.4-17.9 HG2 PRO 97 - QG2 VAL 419 far 0 100 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 8190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 8191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 5.50 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.80: H LEU 118 + QG2 VAL 119 OK 80 92 88 100 3.3-5.9 8239/2.1=96, 531/3979=88, 6.5=62, 3916/6.2=55...(12) H LEU 118 - QG2 VAL 419 far 0 92 0 - 7.1-11.0 H GLU 114 - QG2 VAL 119 far 0 85 0 - 7.3-9.9 H GLU 114 - QG2 VAL 419 far 0 85 0 - 7.6-11.7 Violated in 7 structures by 0.05 A. Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.3-3.1 4.1=100 H ALA 55 - QG2 VAL 419 far 0 98 0 - 7.5-10.7 H ASP 120 - QG2 VAL 419 far 0 100 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.31 A): 0 out of 6 assignments used, quality = 0.00: ?HB3 LEU 73 + QG1 VAL 77 far 2 73 3 - 3.3-6.7 QD1 LEU 96 + QG1 VAL 388 far 0 87 0 - 7.1-10.8 QD1 LEU 96 + QG1 VAL 88 far 0 87 0 - 7.6-10.0 Violated in 20 structures by 1.43 A. Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.81 A): 1 out of 10 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.1-3.1 3.2=100 HA VAL 77 - QG1 VAL 377 far 0 99 0 - 4.4-9.4 HA SER 79 - QG1 VAL 77 far 0 94 0 - 5.1-8.0 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 5.7-9.0 HA SER 79 - QG1 VAL 377 far 0 94 0 - 6.0-13.5 HB2 SER 79 - QG1 VAL 377 far 0 94 0 - 6.4-14.0 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.7-11.7 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.1-12.6 HB2 SER 79 - QG1 VAL 388 far 0 95 0 - 9.4-16.8 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 8195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.76 A): 0 out of 7 assignments used, quality = 0.00: H CYS 69 + QG1 VAL 388 far 0 99 0 - 4.6-10.7 H CYS 69 + QG1 VAL 88 far 0 99 0 - 6.1-9.2 H GLU 60 + QG1 VAL 388 far 0 90 0 - 7.4-10.6 H GLU 60 + QG1 VAL 88 far 0 90 0 - 7.5-11.2 H CYS 69 + QG1 VAL 77 far 0 99 0 - 8.2-12.3 H GLY 39 + QG1 VAL 377 far 0 90 0 - 8.2-16.5 H CYS 69 + QG1 VAL 377 far 0 99 0 - 9.1-12.0 Violated in 20 structures by 2.49 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.66 A): 2 out of 12 assignments used, quality = 0.54: HB3 LEU 62 + QG1 VAL 88 OK 35 99 43 84 2.0-6.9 3.0/8202=28, 3.1/2270=27, 3.1/2262=22, 770/8300=17...(11) HB3 LEU 62 + QG1 VAL 388 OK 29 99 33 91 1.5-6.2 3.1/8300=54, 3.0/8202=36, 3.1/2262=33, 4.0/886=16...(11) HB3 LEU 89 - QG1 VAL 88 far 12 67 18 - 2.8-5.7 HB3 LEU 89 - QG1 VAL 388 far 7 67 10 - 1.4-8.3 ?HB3 LEU 73 - QG1 VAL 77 far 7 87 8 - 3.3-6.7 HG3 GLN 91 - QG1 VAL 88 far 0 62 0 - 4.0-7.7 HG3 GLN 91 - QG1 VAL 388 far 0 62 0 - 4.1-9.3 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 7.9-11.1 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 8.1-11.1 Violated in 6 structures by 0.17 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.72 A): 2 out of 14 assignments used, quality = 0.66: QG ARG 66 + QG1 VAL 388 OK 46 84 55 99 1.3-6.3 2.1/2426=66, 8230/2.1=47, ~3145=47, 3.4/2430=46...(17) QG ARG 74 + QG1 VAL 77 OK 37 93 85 46 1.5-5.2 2673/4.3=25, 4.3/1004=15, 7.7/2770=8, 6.3/2694=8 QG ARG 66 - QG1 VAL 88 poor 17 84 28 71 2.0-5.8 8230/2.1=21, 8283/8282=21, 2412=16, ~3139=13...(12) QG ARG 74 - QG1 VAL 377 poor 4 93 23 20 1.5-9.9 5.8/3146=9, 4.3/1004=8, 7.7/2770=3, 6.3/2694=2 ?HB3 LEU 73 - QG1 VAL 77 far 4 52 8 - 3.3-6.7 QB ALA 63 - QG1 VAL 388 far 0 75 0 - 4.3-7.6 QB ALA 63 - QG1 VAL 88 far 0 75 0 - 4.4-7.8 QG ARG 66 - QG1 VAL 377 far 0 85 0 - 8.3-13.2 QG ARG 66 - QG1 VAL 77 far 0 85 0 - 8.5-13.4 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 8.6-13.1 HB2 LEU 96 - QG1 VAL 388 far 0 62 0 - 9.5-14.0 Violated in 1 structures by 0.05 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.36 A): 0 out of 14 assignments used, quality = 0.00: QB ARG 66 + QG1 VAL 388 far 14 91 15 - 1.7-6.7 QB ARG 66 + QG1 VAL 88 far 11 91 13 - 2.7-6.1 QB ALA 61 + QG1 VAL 388 far 0 88 0 - 3.6-6.8 QB ALA 61 + QG1 VAL 88 far 0 88 0 - 3.7-6.5 HB2 LYS 80 + QG1 VAL 377 far 0 100 0 - 4.4-14.4 HB2 LYS 80 + QG1 VAL 77 far 0 100 0 - 6.6-9.9 HG LEU 96 + QG1 VAL 388 far 0 100 0 - 7.6-13.5 HB3 PRO 109 + QG1 VAL 88 far 0 97 0 - 8.0-12.3 QB ARG 66 + QG1 VAL 77 far 0 92 0 - 8.0-12.3 QB ARG 66 + QG1 VAL 377 far 0 92 0 - 8.0-11.8 HB2 LYS 80 + QG1 VAL 388 far 0 100 0 - 8.1-16.6 HB3 PRO 109 + QG1 VAL 388 far 0 97 0 - 8.1-13.0 HG LEU 96 + QG1 VAL 88 far 0 100 0 - 8.9-12.3 HB2 LYS 80 + QG1 VAL 88 far 0 100 0 - 9.2-14.9 Violated in 17 structures by 0.45 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.49 A): 3 out of 15 assignments used, quality = 0.74: HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HB VAL 88 + QG1 VAL 388 OK 24 57 53 81 1.5-5.1 3135=17, 3.0/677=17, 3.9/2768=12, 2.1/3136=12...(17) HG3 GLU 76 + QG1 VAL 77 OK 21 98 25 86 2.3-4.5 2753=46, 1.8/2754=29, 2755/2763=28, 1011/1007=24...(8) HG3 GLU 76 - QG1 VAL 377 far 17 98 18 - 1.8-9.6 HB2 LEU 89 - QG1 VAL 388 far 6 65 10 - 2.6-9.1 HB2 LEU 89 - QG1 VAL 88 far 5 65 8 - 3.4-6.5 HG2 PRO 40 - QG1 VAL 377 far 0 68 0 - 4.3-13.2 HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 4.8-9.2 HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 5.7-8.7 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 6.2-12.0 HG3 GLU 114 - QG1 VAL 388 far 0 75 0 - 6.7-11.9 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 7.8-13.5 HG2 GLU 41 - QG1 VAL 377 far 0 76 0 - 8.3-15.8 QG GLU 125 - QG1 VAL 88 far 0 96 0 - 9.7-22.6 HB VAL 119 - QG1 VAL 388 far 0 75 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 8201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.05 A): 0 out of 8 assignments used, quality = 0.00: HA CYS 69 + QG1 VAL 388 far 0 70 0 - 5.1-11.8 HD3 ARG 70 + QG1 VAL 388 far 0 75 0 - 5.3-10.7 HD3 ARG 70 + QG1 VAL 377 far 0 76 0 - 5.4-10.6 HD3 ARG 70 + QG1 VAL 88 far 0 75 0 - 5.8-11.7 HA CYS 69 + QG1 VAL 88 far 0 70 0 - 5.9-10.1 HD3 ARG 70 + QG1 VAL 77 far 0 76 0 - 6.6-10.5 HA CYS 69 + QG1 VAL 77 far 0 71 0 - 6.8-11.5 HA CYS 69 + QG1 VAL 377 far 0 71 0 - 7.4-10.7 Violated in 20 structures by 1.66 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.25 A): 2 out of 18 assignments used, quality = 0.45: HA LEU 62 + QG1 VAL 388 OK 29 86 43 80 1.4-4.8 3.9/8300=33, 3.9/2262=20, 3.0/8197=20, 2368/8282=17...(14) HA LEU 62 + QG1 VAL 88 OK 23 86 38 71 1.8-5.3 3.0/8197=24, 3.9/2270=17, 3.9/2262=14, 3.0/886=12...(14) HA ARG 66 - QG1 VAL 388 far 17 100 18 - 1.8-7.3 HA LYS 80 - QG1 VAL 377 far 2 98 3 - 2.6-12.7 HD3 PRO 112 - QG1 VAL 388 far 0 99 0 - 3.5-9.0 HD3 PRO 112 - QG1 VAL 88 far 0 99 0 - 3.6-8.0 HA ARG 66 - QG1 VAL 88 far 0 100 0 - 4.2-6.5 HA GLU 113 - QG1 VAL 388 far 0 100 0 - 4.3-9.0 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 4.4-7.7 HA GLU 113 - QG1 VAL 88 far 0 100 0 - 4.7-8.2 HA3 GLY 94 - QG1 VAL 388 far 0 96 0 - 6.2-12.0 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 6.8-10.2 HA LYS 80 - QG1 VAL 388 far 0 98 0 - 8.4-16.2 HA2 GLY 110 - QG1 VAL 388 far 0 82 0 - 8.7-13.6 HA ARG 66 - QG1 VAL 77 far 0 100 0 - 8.9-13.1 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 9.1-12.8 HA ARG 66 - QG1 VAL 377 far 0 100 0 - 9.5-12.6 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 9.9-14.5 Violated in 4 structures by 0.09 A. Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.80 A): 0 out of 10 assignments used, quality = 0.00: HZ PHE 47 + QG1 VAL 388 far 12 97 13 - 2.9-7.7 HZ PHE 47 + QG1 VAL 88 far 0 97 0 - 4.6-7.2 HD1 TRP 72 + QG1 VAL 377 far 0 95 0 - 5.0-11.0 H LEU 86 + QG1 VAL 388 far 0 100 0 - 5.4-10.5 H LEU 86 + QG1 VAL 88 far 0 100 0 - 5.7-7.8 HD1 TRP 72 + QG1 VAL 77 far 0 95 0 - 6.5-11.1 HD1 TRP 72 + QG1 VAL 388 far 0 94 0 - 7.0-13.9 H LEU 86 + QG1 VAL 77 far 0 100 0 - 7.9-11.8 H LEU 86 + QG1 VAL 377 far 0 100 0 - 8.8-12.7 HD1 TRP 72 + QG1 VAL 88 far 0 94 0 - 9.5-13.3 Violated in 18 structures by 1.10 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.65 A increased from 4.13 A): 3 out of 8 assignments used, quality = 0.92: H GLU 90 + QG1 VAL 88 OK 80 94 90 95 2.2-4.8 404/4.1=61, 367/4.0=33, 6.9=30, 1143/7.6=22...(15) H GLU 90 + QG1 VAL 388 OK 46 94 53 94 1.4-8.4 403/1159=61, 411/8202=25, 1147/8282=22, 1145/7.5=22...(17) H ALA 63 + QG1 VAL 388 OK 24 99 25 95 3.6-7.4 5.1/8300=49, 3.6/8202=44, 904/2262=34, 176/886=30...(10) H ALA 63 - QG1 VAL 88 poor 20 99 23 89 4.1-7.9 3.6/8202=35, 4.6/8197=31, 5.1/2270=26, 176/886=25...(10) H ALA 117 - QG1 VAL 88 far 0 67 0 - 6.9-12.9 H ALA 117 - QG1 VAL 388 far 0 67 0 - 7.6-12.6 H HIS 51 - QG1 VAL 388 far 0 98 0 - 9.4-14.0 H HIS 51 - QG1 VAL 88 far 0 98 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: H LEU 84 + QG1 VAL 77 far 0 63 0 - 4.7-9.4 H LEU 84 + QG1 VAL 377 far 0 63 0 - 5.4-12.1 H LEU 84 + QG1 VAL 388 far 0 62 0 - 6.4-12.1 H LEU 84 + QG1 VAL 88 far 0 62 0 - 7.5-10.5 Violated in 20 structures by 2.35 A. Peak 8207 from fc12no.peaks (0.93, 0.28, 24.07 ppm; 3.63 A increased from 3.06 A): 2 out of 12 assignments used, quality = 0.85: QG1 VAL 88 + QD2 LEU 362 OK 70 79 95 93 1.3-3.8 2.1/3148=26, 2270/2.1=22, 8202/4.0=18, 8197/3.1=17...(26) QG1 VAL 88 + QD2 LEU 62 OK 50 79 65 96 1.3-5.3 2.1/3148=38, 4.0/1124=28, 2270/2.1=24, 8197/3.1=21...(29) QD1 LEU 93 - QD2 LEU 362 far 7 98 8 - 3.6-7.0 QD1 LEU 93 - QD2 LEU 62 far 2 98 3 - 3.5-6.2 QD2 LEU 118 - QD2 LEU 362 far 0 93 0 - 5.6-10.6 HB3 LEU 96 - QD2 LEU 362 far 0 98 0 - 5.6-10.8 QD1 LEU 118 - QD2 LEU 362 far 0 99 0 - 5.7-10.3 HB3 LEU 96 - QD2 LEU 62 far 0 98 0 - 5.7-12.1 QD2 LEU 118 - QD2 LEU 62 far 0 93 0 - 6.2-10.0 QD1 LEU 118 - QD2 LEU 62 far 0 99 0 - 6.6-10.9 QG2 ILE 100 - QD2 LEU 362 far 0 62 0 - 8.2-11.8 QG2 ILE 100 - QD2 LEU 62 far 0 62 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.32: QB ALA 116 + QD2 LEU 362 OK 32 64 50 99 1.5-6.2 1618=64, 1619/2.1=37, 2.9/977=33, 8139/3.1=31...(19) QB ALA 116 - QD2 LEU 62 far 2 64 3 - 2.9-6.4 HG3 GLN 91 - QD2 LEU 62 far 0 99 0 - 4.1-10.6 HG3 GLN 91 - QD2 LEU 362 far 0 99 0 - 5.1-9.1 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 6.1-9.2 QG2 THR 56 - QD2 LEU 362 far 0 97 0 - 7.4-10.2 Violated in 14 structures by 1.22 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.62 A): 1 out of 9 assignments used, quality = 0.40: QB ALA 61 + QD2 LEU 62 OK 40 86 48 98 2.6-5.5 8145/8215=48, 2.9/8217=43, 8146/8216=43, 3.6/888=28...(19) QB ARG 66 - QD2 LEU 62 far 2 92 3 - 3.3-7.6 QB ARG 66 - QD2 LEU 362 far 2 92 3 - 3.6-8.6 QB ALA 61 - QD2 LEU 362 far 0 86 0 - 3.8-6.3 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 5.9-10.4 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 6.4-9.7 HG LEU 96 - QD2 LEU 62 far 0 100 0 - 6.8-12.4 HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 7.1-11.2 HB2 LYS 80 - QD2 LEU 362 far 0 100 0 - 9.9-17.9 Violated in 12 structures by 0.61 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 4.16 A increased from 3.51 A): 3 out of 19 assignments used, quality = 0.93: HB2 PRO 112 + QD2 LEU 362 OK 84 96 88 100 1.3-4.3 8264=78, 1.8/8266=77, 2.3/8268=73, 8265/2.1=72...(27) HB2 PRO 112 + QD2 LEU 62 OK 40 96 43 98 1.7-6.3 2.3/3747=32, 3752=30, 8303/2.1=27, 1.8/3751=25...(27) QB GLN 59 + QD2 LEU 62 OK 22 100 23 100 2.6-6.0 8137/1618=66, ~2291=39, 2.5/2195=38, 881/4.4=38...(22) QB GLN 59 - QD2 LEU 362 poor 16 100 23 73 3.6-7.6 2.5/2195=17, ~2196=12, 881/888=12, ~842=11...(17) QB GLU 114 - QD2 LEU 362 far 0 99 0 - 4.6-8.2 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 4.7-8.6 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 6.0-10.4 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 6.0-9.1 HB2 LEU 118 - QD2 LEU 362 far 0 93 0 - 6.0-12.0 HB2 GLU 60 - QD2 LEU 362 far 0 86 0 - 6.3-9.9 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 6.3-12.4 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 6.4-9.5 HG2 PRO 109 - QD2 LEU 362 far 0 100 0 - 6.6-10.4 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 6.8-12.2 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 7.0-13.1 QB GLU 67 - QD2 LEU 362 far 0 92 0 - 7.1-11.2 QB GLN 105 - QD2 LEU 362 far 0 93 0 - 9.1-12.6 QB PRO 75 - QD2 LEU 362 far 0 84 0 - 9.3-16.8 HG3 PRO 97 - QD2 LEU 362 far 0 98 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.08 A): 2 out of 10 assignments used, quality = 0.63: HG2 GLU 113 + QD2 LEU 362 OK 42 96 45 97 1.8-6.0 3.9/8213=57, 3832/2.1=30, ~3835=24, 3833=24...(15) HG2 GLU 113 + QD2 LEU 62 OK 36 96 48 78 1.5-9.3 3832/2.1=20, 3833=15, 1.8/3834=14, ~3835=13...(15) QB GLU 90 - QD2 LEU 62 poor 18 89 25 80 2.9-10.2 4.0/2312=35, 3.3/2311=18, 5.4/3177=16, 6.0/2314=12...(16) HG3 GLN 59 - QD2 LEU 62 far 17 99 18 - 3.3-6.2 HG3 GLN 59 - QD2 LEU 362 poor 12 99 28 44 3.0-8.6 2203/2195=14, 2207/2.1=12, 2207/2269=8, 2205/8208=7...(8) QB GLU 90 - QD2 LEU 362 far 0 89 0 - 4.6-8.4 HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 5.8-8.3 HG3 GLN 64 - QD2 LEU 362 far 0 64 0 - 7.1-9.3 QG GLN 107 - QD2 LEU 362 far 0 87 0 - 9.2-14.3 QG GLN 107 - QD2 LEU 62 far 0 87 0 - 9.8-15.0 Violated in 5 structures by 0.43 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.28 A increased from 4.03 A): 2 out of 6 assignments used, quality = 0.70: HB3 PHE 92 + QD2 LEU 362 OK 55 64 90 96 1.9-5.6 2.4/147=44, 1.8/3238=38, 4.4/166=27, 3.0/3228=25...(14) HB3 PHE 92 + QD2 LEU 62 OK 33 64 55 93 0.9-8.7 2.4/147=34, 1.8/3238=23, 3.0/2289=21, 4.4/2309=20...(16) HD3 ARG 66 - QD2 LEU 62 far 7 92 8 - 3.6-8.9 HD3 ARG 66 - QD2 LEU 362 far 2 92 3 - 3.1-10.0 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 8.8-12.9 HB3 PHE 47 - QD2 LEU 362 far 0 96 0 - 9.9-13.8 Violated in 2 structures by 0.08 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.45 A): 1 out of 19 assignments used, quality = 0.23: HA GLU 113 + QD2 LEU 362 OK 23 62 40 94 1.9-4.9 1623/1618=40, 4.9/8266=25, 4.9/8264=20, 975/977=19...(16) HA GLU 113 - QD2 LEU 62 far 8 62 13 - 2.6-6.9 HD3 PRO 112 - QD2 LEU 62 far 0 81 0 - 4.0-8.3 HD3 PRO 112 - QD2 LEU 362 far 0 81 0 - 4.7-6.9 HA ARG 66 - QD2 LEU 62 far 0 67 0 - 5.5-8.7 HA ARG 66 - QD2 LEU 362 far 0 67 0 - 6.1-10.1 HD3 PRO 58 - QD2 LEU 62 far 0 96 0 - 6.5-10.4 HA GLU 81 - QD2 LEU 362 far 0 98 0 - 7.5-14.6 HA ARG 48 - QD2 LEU 62 far 0 98 0 - 7.5-11.9 QA GLY 128 - QD2 LEU 362 far 0 95 0 - 7.6-23.7 HA2 GLY 110 - QD2 LEU 62 far 0 98 0 - 7.8-12.6 HA2 GLY 110 - QD2 LEU 362 far 0 98 0 - 7.9-11.6 HD2 PRO 97 - QD2 LEU 362 far 0 98 0 - 8.2-12.9 HD3 PRO 58 - QD2 LEU 362 far 0 96 0 - 8.2-10.7 HA ARG 48 - QD2 LEU 362 far 0 98 0 - 8.4-12.6 HA GLU 81 - QD2 LEU 62 far 0 98 0 - 8.8-15.2 HA VAL 104 - QD2 LEU 362 far 0 59 0 - 8.8-13.0 HA VAL 104 - QD2 LEU 62 far 0 59 0 - 9.0-14.1 HD2 PRO 97 - QD2 LEU 62 far 0 98 0 - 9.2-14.1 Violated in 13 structures by 0.59 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.39 A): 1 out of 6 assignments used, quality = 0.26: H ALA 61 + QD2 LEU 62 OK 26 95 28 98 3.0-6.2 2.9/8209=78, 177/4.4=60, 5.8/147=28, 6.7=28...(13) H GLU 114 - QD2 LEU 362 far 8 62 13 - 3.6-7.4 H ALA 61 - QD2 LEU 362 far 5 95 5 - 4.0-6.9 H GLY 94 - QD2 LEU 62 far 2 67 3 - 4.2-9.1 H GLU 114 - QD2 LEU 62 far 2 62 3 - 4.3-7.9 H GLY 94 - QD2 LEU 362 far 0 67 0 - 4.6-7.9 Violated in 15 structures by 0.74 A. Peak 8219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.83 A): 3 out of 14 assignments used, quality = 0.99: HG LEU 87 + QD2 LEU 87 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 387 OK 85 90 98 97 1.5-3.9 3127=43, 2.1/3116=29, 3.0/354=25, ~3127=20...(24) HG LEU 84 + QD2 LEU 87 OK 30 99 33 92 2.9-6.7 2.5/3114=36, 2993/8280=30, 3.7/3124=28, ~3117=27...(14) HG LEU 84 - QD2 LEU 387 far 5 99 5 - 3.7-7.2 HG LEU 86 - QD2 LEU 87 far 4 85 5 - 3.9-6.8 HG LEU 86 - QD2 LEU 387 far 2 85 3 - 3.6-8.3 HB3 GLU 41 - QD2 LEU 387 far 0 61 0 - 4.3-12.9 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 5.1-9.6 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 5.3-11.0 HB3 ARG 74 - QD2 LEU 387 far 0 66 0 - 5.6-10.2 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 5.8-11.7 HG2 GLN 91 - QD2 LEU 387 far 0 92 0 - 6.0-11.9 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 6.0-11.2 HG2 GLN 91 - QD2 LEU 87 far 0 92 0 - 7.6-11.7 Violated in 0 structures by 0.00 A. Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 67 + QD2 LEU 87 far 0 96 0 - 5.0-10.2 HG2 GLU 67 + QD2 LEU 387 far 0 96 0 - 5.2-10.7 HG2 GLU 85 + QD2 LEU 87 far 0 66 0 - 5.5-8.4 HG2 GLU 85 + QD2 LEU 387 far 0 66 0 - 6.2-9.7 HG2 GLU 76 + QD2 LEU 87 far 0 74 0 - 6.8-13.1 HG2 GLU 76 + QD2 LEU 387 far 0 74 0 - 7.9-12.2 Violated in 20 structures by 1.25 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.15 A): 0 out of 10 assignments used, quality = 0.00: HA ARG 66 - QD2 LEU 387 poor 14 98 40 35 2.4-6.0 2430/6.2=26, 3131/3.1=5, ~2413=4, 2438/204=2 HA ARG 66 - QD2 LEU 87 lone 3 98 30 9 2.7-6.7 ~2413=3, 3131/3.1=2, 3131/354=2, 2438/204=2 HA LYS 80 - QD2 LEU 87 far 0 99 0 - 4.8-9.9 HA LYS 80 - QD2 LEU 387 far 0 99 0 - 6.5-10.4 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 6.7-11.1 HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 6.7-11.6 HA LEU 62 - QD2 LEU 387 far 0 94 0 - 7.4-10.3 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 7.5-11.1 HA2 GLY 110 - QD2 LEU 87 far 0 66 0 - 9.4-16.9 HA GLU 113 - QD2 LEU 87 far 0 99 0 - 9.9-13.9 Violated in 4 structures by 0.11 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 3.75 A): 2 out of 8 assignments used, quality = 0.60: QG ARG 66 + QG2 VAL 388 OK 48 93 53 99 1.4-6.6 2.1/3145=82, ~2426=41, 2.5/3150=40, 4.3/944=39...(11) QG ARG 66 + QG2 VAL 88 OK 22 93 43 55 1.9-6.2 2412/2.1=17, 2.5/3150=17, 2411=16, ~3139=14...(7) QB ALA 63 - QG2 VAL 388 far 0 63 0 - 4.8-8.5 QB ALA 63 - QG2 VAL 88 far 0 63 0 - 4.9-8.8 QG ARG 74 - QG2 VAL 388 far 0 98 0 - 8.7-14.5 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 8.9-13.6 Violated in 3 structures by 0.10 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.36 A): 1 out of 10 assignments used, quality = 0.22: QB ARG 66 + QG2 VAL 388 OK 22 71 33 97 1.9-6.4 2425=50, 2.1/3144=43, 3.3/944=41, 2426/2.1=38...(11) HG3 PRO 112 - QG2 VAL 88 poor 20 93 30 71 1.7-7.2 1.8/8232=33, 3778=23, ~3794=16, ~3789=13...(6) HG3 PRO 112 - QG2 VAL 388 poor 15 93 23 73 1.4-6.3 1.8/3149=38, 3778=22, ~3789=18, ~3794=13...(6) QB ARG 66 - QG2 VAL 88 far 5 71 8 - 2.0-6.4 HG LEU 87 - QG2 VAL 388 far 3 65 5 - 2.4-8.5 HG2 GLN 91 - QG2 VAL 388 far 2 100 3 - 2.8-10.2 HG LEU 87 - QG2 VAL 88 far 2 65 3 - 3.3-6.2 HG LEU 84 - QG2 VAL 388 far 0 89 0 - 3.9-10.4 HG LEU 84 - QG2 VAL 88 far 0 89 0 - 5.4-9.5 HG2 GLN 91 - QG2 VAL 88 far 0 100 0 - 5.5-8.7 Violated in 16 structures by 1.32 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.45: HG2 PRO 112 + QG2 VAL 88 OK 28 100 38 75 2.4-7.5 1.8/3778=30, 3789/2.1=24, ~3794=20, ~3796=16...(7) HG2 PRO 112 + QG2 VAL 388 OK 24 100 30 80 2.1-6.5 3789/2.1=31, 1.8/3778=28, 3811/4.3=20, 3787/6.6=17...(7) HB3 CYS 69 - QG2 VAL 388 far 9 71 13 - 1.4-9.2 HB3 CYS 69 - QG2 VAL 88 far 2 71 3 - 3.4-8.2 Violated in 9 structures by 0.22 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.11 A): 0 out of 4 assignments used, quality = 0.00: HA CYS 69 + QG2 VAL 388 far 7 95 8 - 2.9-10.8 HB2 PHE 92 + QG2 VAL 388 far 7 65 10 - 2.4-7.8 HB2 PHE 92 + QG2 VAL 88 far 2 65 3 - 3.9-8.8 HA CYS 69 + QG2 VAL 88 far 0 95 0 - 5.1-9.8 Violated in 18 structures by 1.01 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.02 A): 0 out of 14 assignments used, quality = 0.00: HA ARG 66 + QG2 VAL 388 far 15 99 15 - 1.3-7.5 HA LEU 62 + QG2 VAL 388 far 5 96 5 - 2.7-7.1 HD3 PRO 112 + QG2 VAL 388 far 5 95 5 - 2.8-8.1 HD3 PRO 112 + QG2 VAL 88 far 5 95 5 - 2.9-8.9 HA ARG 66 + QG2 VAL 88 far 0 99 0 - 3.2-6.5 HA LEU 62 + QG2 VAL 88 far 0 96 0 - 3.3-6.5 HA GLU 113 + QG2 VAL 88 far 0 100 0 - 4.6-8.8 HA GLU 113 + QG2 VAL 388 far 0 100 0 - 5.2-8.7 HA LYS 80 + QG2 VAL 388 far 0 100 0 - 6.9-15.0 HA3 GLY 94 + QG2 VAL 388 far 0 100 0 - 7.5-12.6 HA LYS 80 + QG2 VAL 88 far 0 100 0 - 7.8-12.3 HA2 GLY 110 + QG2 VAL 388 far 0 68 0 - 8.0-13.4 HA2 GLY 110 + QG2 VAL 88 far 0 68 0 - 8.3-13.1 HA3 GLY 94 + QG2 VAL 88 far 0 100 0 - 8.7-11.8 Violated in 13 structures by 0.35 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.68 A): 0 out of 8 assignments used, quality = 0.00: H CYS 69 + QG2 VAL 388 far 2 87 3 - 3.0-10.3 H LEU 65 + QG2 VAL 88 far 2 78 3 - 3.7-8.2 H LEU 65 + QG2 VAL 388 far 0 78 0 - 3.8-8.5 HE ARG 44 + QG2 VAL 388 far 0 68 0 - 4.4-15.1 HE ARG 44 + QG2 VAL 88 far 0 68 0 - 5.6-13.6 H CYS 69 + QG2 VAL 88 far 0 87 0 - 5.8-9.4 H GLU 60 + QG2 VAL 388 far 0 63 0 - 8.6-12.4 H GLU 60 + QG2 VAL 88 far 0 63 0 - 9.2-12.4 Violated in 19 structures by 1.14 A. Peak 8236 from fc12no.peaks (7.32, 1.11, 24.39 ppm; 3.66 A): 0 out of 2 assignments used, quality = 0.00: H TRP 72 + QG2 VAL 388 far 0 81 0 - 5.7-13.1 H TRP 72 + QG2 VAL 88 far 0 81 0 - 8.6-12.5 Violated in 20 structures by 5.87 A. Peak 8237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.59 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QG2 VAL 88 far 0 81 0 - 5.2-9.1 QD PHE 47 + QG2 VAL 388 far 0 81 0 - 5.2-10.4 Violated in 20 structures by 3.15 A. Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.5-3.2 3319=100, 2.1/3952=87, 2.1/3949=82, 1754/2.1=63...(13) QD1 LEU 96 - QG1 VAL 419 far 17 100 18 - 3.2-8.5 Violated in 0 structures by 0.00 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.86: H LEU 118 + QG1 VAL 119 OK 86 99 88 99 2.6-4.4 531/3969=79, 8191/2.1=39, 574/1298=35, 3916/6.2=27...(13) H GLU 114 - QG1 VAL 419 far 0 96 0 - 5.1-10.1 H LEU 118 - QG1 VAL 419 far 0 99 0 - 5.1-9.6 H GLU 114 - QG1 VAL 119 far 0 96 0 - 5.8-7.6 Violated in 3 structures by 0.04 A. Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 5.50 A increased from 4.43 A): 1 out of 2 assignments used, quality = 0.61: QE TYR 52 + QG1 VAL 419 OK 61 65 98 96 4.1-5.3 238/2.1=63, 240/1744=55, 230/2133=46, 239/3319=40...(6) QE TYR 52 - QG1 VAL 119 far 0 65 0 - 7.6-10.6 Violated in 3 structures by 0.03 A. Peak 8241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 8242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.27 A): 1 out of 8 assignments used, quality = 0.34: HB3 LEU 96 + HD3 PRO 58 OK 34 97 48 73 1.5-14.3 3.8/2162=15, 3336=14, ~914=13, 903/1.8=11...(15) HB3 LEU 96 - HD3 PRO 358 far 2 97 3 - 4.2-7.8 QD1 LEU 93 - HD3 PRO 58 far 0 100 0 - 6.3-13.0 QD2 LEU 118 - HD3 PRO 58 far 0 90 0 - 7.3-14.2 QD2 LEU 118 - HD3 PRO 358 far 0 90 0 - 8.1-10.9 QD1 LEU 93 - HD3 PRO 358 far 0 100 0 - 8.1-11.4 QD1 LEU 118 - HD3 PRO 358 far 0 100 0 - 8.4-11.7 QD1 LEU 118 - HD3 PRO 58 far 0 100 0 - 9.7-15.8 Violated in 12 structures by 5.30 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 113 + HB3 ASP 420 far 0 100 0 - 6.3-17.8 HG3 GLU 113 + HB3 ASP 120 far 0 100 0 - 6.5-14.6 Violated in 20 structures by 5.67 A. Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 113 + HB2 ASP 420 far 0 100 0 - 6.6-18.5 HG3 GLU 113 + HB2 ASP 120 far 0 100 0 - 6.9-14.6 Violated in 20 structures by 5.25 A. Peak 8245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 8246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.1-3.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.17 A): 0 out of 5 assignments used, quality = 0.00: ?HB3 LEU 73 + QB LEU 84 far 17 99 18 - 2.9-7.5 ?HB3 LEU 73 + QB LEU 384 far 7 99 8 - 3.1-8.2 QD1 LEU 89 + QB LEU 384 far 0 89 0 - 5.3-11.5 QD1 LEU 89 + QB LEU 84 far 0 89 0 - 5.6-9.9 QD1 LEU 45 + QB LEU 384 far 0 95 0 - 9.2-17.0 Violated in 17 structures by 0.74 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.47 A): 0 out of 5 assignments used, quality = 0.00: H ARG 70 + QB LEU 384 far 16 89 18 - 2.6-8.7 H ARG 70 + QB LEU 84 far 16 89 18 - 3.8-7.4 H LEU 73 + QB LEU 384 far 0 95 0 - 4.8-9.5 H LEU 73 + QB LEU 84 far 0 95 0 - 5.1-9.2 H GLU 41 + QB LEU 384 far 0 90 0 - 8.1-15.4 Violated in 13 structures by 0.65 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.24 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + HG3 GLU 413 far 0 100 0 - 5.2-13.7 QD1 LEU 96 + HG3 GLU 113 far 0 100 0 - 7.6-12.5 Violated in 20 structures by 4.19 A. Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.55 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + HG2 GLU 413 far 0 100 0 - 6.1-13.8 QD1 LEU 96 + HG2 GLU 113 far 0 100 0 - 7.9-11.5 Violated in 20 structures by 3.55 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.78: HE22 GLN 59 + HB3 PRO 58 OK 78 89 90 98 2.0-4.1 8260/1.8=43, 866/3.0=39, 1.7/848=38, 856/8257=37...(13) QD PHE 92 - HB3 PRO 58 far 2 94 3 - 3.8-10.5 H LEU 96 - HB3 PRO 358 far 0 97 0 - 4.0-7.3 QD PHE 92 - HB3 PRO 358 far 0 94 0 - 4.1-6.3 H LEU 96 - HB3 PRO 58 far 0 97 0 - 4.7-12.5 HE22 GLN 59 - HB3 PRO 358 far 0 89 0 - 4.9-9.2 Violated in 2 structures by 0.03 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.89 A): 1 out of 10 assignments used, quality = 0.79: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-3.0 2.3=100 HB VAL 119 - HB3 PRO 358 far 9 57 15 - 3.3-6.1 HG2 PRO 58 - HB3 PRO 358 far 0 79 0 - 5.2-10.1 HG3 GLU 113 - HB3 PRO 58 far 0 85 0 - 6.2-14.5 HG3 GLU 114 - HB3 PRO 58 far 0 57 0 - 6.9-13.3 HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 7.3-12.9 HB VAL 119 - HB3 PRO 58 far 0 57 0 - 8.4-11.7 HG3 GLU 114 - HB3 PRO 358 far 0 57 0 - 8.5-12.2 QG GLU 54 - HB3 PRO 58 far 0 72 0 - 9.5-11.3 HB2 LEU 89 - HB3 PRO 58 far 0 68 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 8256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.04 A): 0 out of 7 assignments used, quality = 0.00: HG2 GLN 101 + HB3 PRO 58 far 0 57 0 - 4.4-15.0 HG3 GLU 60 + HB3 PRO 358 far 0 96 0 - 5.9-16.6 HG2 GLN 101 + HB3 PRO 358 far 0 57 0 - 6.2-9.5 QG GLU 99 + HB3 PRO 358 far 0 97 0 - 7.3-9.5 HG3 GLU 60 + HB3 PRO 58 far 0 96 0 - 7.9-9.3 QG GLU 99 + HB3 PRO 58 far 0 97 0 - 9.2-15.0 HB VAL 88 + HB3 PRO 358 far 0 75 0 - 9.9-14.9 Violated in 20 structures by 1.91 A. Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.15 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 93 - HB3 PRO 58 poor 19 83 33 72 3.7-10.0 3273/1.8=38, ~3288=35, ~3269=23, 3296/8254=6 QD1 LEU 93 - HB3 PRO 358 far 0 83 0 - 4.9-8.8 QD1 LEU 118 - HB3 PRO 358 far 0 77 0 - 7.9-9.6 HG LEU 65 - HB3 PRO 58 far 0 68 0 - 8.3-12.5 HG LEU 65 - HB3 PRO 358 far 0 68 0 - 9.3-13.8 QD1 LEU 118 - HB3 PRO 58 far 0 77 0 - 9.3-13.7 Violated in 17 structures by 1.07 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.28 A increased from 4.03 A): 2 out of 8 assignments used, quality = 0.94: HE22 GLN 59 + HB2 PRO 58 OK 92 99 93 100 1.5-4.6 8254/1.8=86, 866/3.0=55, 856/8262=48, 2165/2.3=38...(15) HZ PHE 92 + HB2 PRO 358 OK 31 60 53 99 3.2-5.2 2.2/156=68, 169/2.3=49, ~2175=41, ~110=40...(13) QD PHE 92 - HB2 PRO 358 far 17 100 18 - 3.6-6.3 H LEU 96 - HB2 PRO 58 far 16 93 18 - 3.9-12.4 H LEU 96 - HB2 PRO 358 far 14 93 15 - 3.5-6.2 QD PHE 92 - HB2 PRO 58 far 12 100 13 - 2.7-10.8 HZ PHE 92 - HB2 PRO 58 far 2 60 3 - 3.9-10.6 HE22 GLN 59 - HB2 PRO 358 far 0 99 0 - 4.9-7.7 Violated in 0 structures by 0.00 A. Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.68: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-3.0 2.3=100 HG2 PRO 58 - HB2 PRO 358 far 2 68 3 - 4.6-8.7 HG3 GLU 113 - HB2 PRO 358 far 0 97 0 - 5.7-14.6 HG3 GLU 113 - HB2 PRO 58 far 0 97 0 - 7.6-13.1 QG GLU 54 - HB2 PRO 58 far 0 60 0 - 8.0-12.1 Violated in 0 structures by 0.00 A. Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.91 A): 2 out of 21 assignments used, quality = 0.94: QB LEU 84 + QD1 LEU 87 OK 87 97 90 100 1.4-4.4 2.5/3123=54, 3114/2.1=40, 3.1/3097=33, 322=31...(27) QB LEU 84 + QD1 LEU 387 OK 55 97 60 95 1.3-5.6 2998/3049=50, 3114/2.1=31, 1782/8186=22, 2.5/8273=21...(20) HB2 LEU 86 - QD1 LEU 87 far 17 99 18 - 3.4-6.8 HG2 ARG 70 - QD1 LEU 387 far 12 83 15 - 2.7-9.6 HB2 LEU 86 - QD1 LEU 387 far 10 99 10 - 3.3-8.5 HG2 ARG 70 - QD1 LEU 87 far 8 83 10 - 2.0-10.0 ?HB3 LEU 73 - QD1 LEU 387 far 4 26 15 - 1.8-7.3 ?HB3 LEU 73 - QD1 LEU 87 far 3 26 13 - 3.1-6.0 QE MET 83 - QD1 LEU 87 far 0 96 0 - 4.1-6.6 QE MET 83 - QD1 LEU 387 far 0 96 0 - 5.1-7.5 HB2 LEU 45 - QD1 LEU 387 far 0 97 0 - 5.5-16.9 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 6.6-10.5 QD LYS 80 - QD1 LEU 387 far 0 76 0 - 6.9-12.1 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 7.1-11.4 QB ARG 48 - QD1 LEU 387 far 0 83 0 - 8.4-14.4 HB2 LEU 62 - QD1 LEU 387 far 0 95 0 - 8.4-13.5 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 8.9-15.7 HG2 ARG 78 - QD1 LEU 387 far 0 99 0 - 8.9-13.3 HG3 PRO 109 - QD1 LEU 387 far 0 90 0 - 9.9-18.2 QB ARG 48 - QD1 LEU 87 far 0 83 0 - 9.9-13.8 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.31 A): 2 out of 14 assignments used, quality = 0.82: HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.0-3.0 2.5/3117=56, 3.0/3097=41, 3128/2.1=41, 3.6/1091=35...(24) HA LEU 84 + QD1 LEU 387 OK 42 69 70 88 2.4-5.9 2.5/3117=30, ~3114=21, 3124/2.1=19, 318=15...(16) HA ARG 66 - QD1 LEU 87 far 7 94 8 - 3.6-8.0 HA ARG 66 - QD1 LEU 387 far 7 94 8 - 3.7-8.1 HA LYS 80 - QD1 LEU 87 far 0 99 0 - 4.9-9.6 HD3 PRO 112 - QD1 LEU 387 far 0 85 0 - 5.5-12.3 HA LEU 45 - QD1 LEU 387 far 0 69 0 - 5.7-16.1 HA LYS 80 - QD1 LEU 387 far 0 99 0 - 6.4-11.7 HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 6.7-10.8 HA LEU 62 - QD1 LEU 387 far 0 98 0 - 8.3-11.2 HA LEU 62 - QD1 LEU 87 far 0 98 0 - 8.5-11.4 HA LEU 45 - QD1 LEU 87 far 0 69 0 - 8.7-15.1 HA GLU 113 - QD1 LEU 87 far 0 96 0 - 9.2-14.0 HA3 GLY 94 - QD1 LEU 387 far 0 99 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.44 A): 0 out of 4 assignments used, quality = 0.00: HD1 TRP 72 + QD1 LEU 387 far 11 74 15 - 2.5-11.7 HD1 TRP 72 + QD1 LEU 87 far 0 74 0 - 5.3-9.4 HZ PHE 47 + QD1 LEU 387 far 0 66 0 - 5.3-11.1 HZ PHE 47 + QD1 LEU 87 far 0 66 0 - 5.9-10.8 Violated in 19 structures by 2.42 A. Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.85 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HB3 CYS 69 far 12 100 13 - 2.9-7.7 ?HB3 LEU 73 + HB3 CYS 369 far 7 100 8 - 3.3-8.0 Violated in 15 structures by 0.70 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 1.56 A. Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.78 A): 2 out of 8 assignments used, quality = 0.98: HG LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 35 93 53 72 1.9-3.2 754/4.7=29, 1931/2.1=28, 236/4.1=16, 1901/3.1=15...(8) HG LEU 73 - QD1 LEU 373 far 15 97 15 - 1.1-4.4 ?HB3 LEU 73 - QD1 LEU 373 poor 12 93 30 44 1.2-5.9 754/755=15, 1931/1930=7, 1931/2.1=6, 236/237=5...(12) QD1 LEU 89 - QD1 LEU 373 far 0 63 0 - 7.1-11.8 QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 7.7-11.4 QD1 LEU 45 - QD1 LEU 373 far 0 53 0 - 8.6-15.9 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.65 A increased from 4.13 A): 2 out of 8 assignments used, quality = 0.77: HA LEU 84 + QD1 LEU 73 OK 59 66 90 100 2.3-4.7 4.0/2997=40, 2940=38, 2.5/2939=37, ~2938=30...(25) HA LEU 84 + QD1 LEU 373 OK 44 66 68 100 3.0-7.2 4.0/8312=72, 8273/8270=43, 3.7/2993=41, 2.5/2939=33...(24) HA LYS 80 - QD1 LEU 373 far 12 97 13 - 2.4-8.9 HA ARG 66 - QD1 LEU 373 far 0 91 0 - 4.8-9.7 HA LYS 80 - QD1 LEU 73 far 0 97 0 - 5.3-8.2 HA ARG 66 - QD1 LEU 73 far 0 91 0 - 5.3-9.1 HD3 PRO 112 - QD1 LEU 373 far 0 82 0 - 9.4-15.4 HA LEU 45 - QD1 LEU 373 far 0 66 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.13 A): 2 out of 8 assignments used, quality = 0.97: QD2 LEU 62 + QD1 LEU 65 OK 89 99 90 100 1.3-4.6 2261=45, 8215/8289=43, 2374/2.1=41, 2375/2.1=39...(37) QD2 LEU 62 + QD1 LEU 365 OK 76 99 78 98 1.7-5.2 2261=40, 2374/2.1=37, 2375/2.1=24, 3.9/2368=18...(33) HB3 ARG 44 - QD1 LEU 365 far 0 92 0 - 6.6-12.3 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 6.7-12.1 QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 7.4-11.5 QD1 LEU 73 - QD1 LEU 365 far 0 100 0 - 7.6-11.5 Violated in 2 structures by 0.02 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.13 A): 2 out of 8 assignments used, quality = 0.64: QG ARG 66 + QD1 LEU 365 OK 44 99 45 99 1.7-7.1 2.1/2427=65, 3.4/2431=58, 8295/2.1=46, ~8296=19...(23) QG ARG 66 + QD1 LEU 65 OK 36 99 43 85 3.1-6.0 942/4.9=30, 6.7=23, 8198/8282=23, 4.5/957=16...(14) QB ALA 95 - QD1 LEU 365 far 5 63 8 - 4.1-7.1 QB ALA 95 - QD1 LEU 65 far 0 63 0 - 4.3-6.8 QB ALA 43 - QD1 LEU 365 far 0 71 0 - 7.3-11.1 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 7.9-10.7 Violated in 9 structures by 0.13 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.13 A): 3 out of 6 assignments used, quality = 0.84: HB3 PHE 92 + QD1 LEU 365 OK 60 71 90 93 1.9-4.8 2.4/2395=39, 3233=34, 3.0/8288=29, 4.0/2401=28...(15) HB3 PHE 92 + QD1 LEU 65 OK 39 71 58 97 1.5-7.2 3.0/2394=47, ~2402=42, 2.4/2395=40, 5.9/3219=27...(17) HD3 ARG 66 + QD1 LEU 365 OK 35 96 38 96 1.7-8.7 3.2/2427=54, ~8295=44, 2.5/8283=37, 5.3/2431=35...(18) HD3 ARG 66 - QD1 LEU 65 far 7 96 8 - 3.3-7.7 HB3 PHE 47 - QD1 LEU 365 far 0 98 0 - 5.8-9.6 HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 6.4-8.9 Violated in 1 structures by 0.08 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 5.20 A increased from 4.16 A): 4 out of 6 assignments used, quality = 0.98: HB2 PHE 92 + QD1 LEU 365 OK 87 97 90 100 1.9-6.0 1.8/3233=50, 2.4/2395=48, 4.0/2401=42, 3.0/8288=38...(22) HB2 PHE 92 + QD1 LEU 65 OK 66 97 68 100 1.6-8.3 ~2402=65, 3.0/2394=60, 2.4/2395=49, 5.9/3219=45...(22) HD2 ARG 66 + QD1 LEU 365 OK 36 76 48 100 1.9-8.9 3.2/2427=79, ~8295=67, 5.3/2431=56, 2.5/8283=50...(18) HD2 ARG 66 + QD1 LEU 65 OK 27 76 40 87 3.6-6.7 2.5/8283=41, 2441/4.9=28, 8.8=20, 1290/6.3=20...(11) HA CYS 69 - QD1 LEU 365 far 2 100 3 - 5.2-10.4 HA CYS 69 - QD1 LEU 65 far 0 100 0 - 6.0-9.7 Violated in 0 structures by 0.00 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 4.11 A increased from 3.47 A): 3 out of 8 assignments used, quality = 0.99: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 3.1-4.1 4.0=100 HA LEU 65 + QD1 LEU 365 OK 22 99 23 99 2.7-5.8 5.4/2431=34, 5.4/2427=32, 3.0/179=26, 3.7/2363=25...(29) HA LEU 89 + QD1 LEU 65 OK 21 97 35 62 2.4-6.8 3.6/1147=20, 3192/8289=14, 3177/2361=12, 6.9/1154=10...(10) HA LEU 89 - QD1 LEU 365 far 14 97 15 - 2.2-6.0 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 7.4-11.4 HA ALA 116 - QD1 LEU 65 far 0 100 0 - 7.6-11.0 HA ALA 115 - QD1 LEU 365 far 0 96 0 - 8.2-12.0 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 8.3-12.5 Violated in 0 structures by 0.00 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.52 A): 2 out of 8 assignments used, quality = 0.53: HA PHE 92 + QD1 LEU 65 OK 37 89 45 93 1.8-7.1 3230=55, 3.7/2395=22, 5.4/3219=21, 3.0/2401=15...(22) HA PHE 92 + QD1 LEU 365 OK 26 89 33 90 1.5-5.3 3230=34, 3.0/2401=25, 3.0/3233=22, 3.7/2395=22...(19) HA GLU 90 - QD1 LEU 65 poor 16 63 25 - 3.0-9.0 HA GLU 90 - QD1 LEU 365 far 2 63 3 - 3.5-8.1 HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 8.1-11.9 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 8.1-11.6 HA ARG 46 - QD1 LEU 365 far 0 60 0 - 9.5-13.6 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 9.9-12.2 Violated in 7 structures by 0.17 A. Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.02 A): 2 out of 12 assignments used, quality = 0.99: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.1-3.2 3.1=100 QD1 LEU 93 + QD1 LEU 396 OK 33 78 43 99 2.1-7.2 2.1/3318=91, 2.1/3265=57, 3.1/3258=43, 4.7/3357=31...(12) QG2 ILE 100 - QD1 LEU 96 far 17 95 18 - 3.6-5.2 QD1 LEU 93 - QD1 LEU 96 far 4 78 5 - 2.1-5.6 QD2 LEU 118 - QD1 LEU 96 far 2 100 3 - 4.1-7.2 QD1 LEU 118 - QD1 LEU 96 far 0 85 0 - 5.9-7.5 HB3 LEU 96 - QD1 LEU 396 far 0 99 0 - 5.9-8.1 QG2 ILE 100 - QD1 LEU 396 far 0 95 0 - 6.0-11.1 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 6.2-8.6 QD1 LEU 118 - QD1 LEU 396 far 0 85 0 - 6.6-10.3 QG1 VAL 88 - QD1 LEU 396 far 0 99 0 - 7.1-10.8 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 8293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.62 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 86 + QD2 LEU 365 far 0 82 0 - 6.8-10.2 QD2 LEU 86 + QD2 LEU 65 far 0 82 0 - 7.0-10.3 QQG VAL 104 + QD2 LEU 365 far 0 100 0 - 7.9-10.7 QQG VAL 104 + QD2 LEU 65 far 0 100 0 - 8.3-10.7 QD1 ILE 100 + QD2 LEU 365 far 0 97 0 - 8.6-11.2 QD1 ILE 100 + QD2 LEU 65 far 0 97 0 - 9.1-12.2 Violated in 20 structures by 3.14 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.88 A): 1 out of 12 assignments used, quality = 0.29: QG ARG 66 + QD2 LEU 365 OK 29 91 35 92 1.4-8.1 ~2427=38, ~2431=29, 2.1/8296=28, 8283/2.1=21...(23) QB ALA 95 - QD2 LEU 365 far 17 99 18 - 3.3-6.6 QB ALA 95 - QD2 LEU 65 far 15 99 15 - 3.7-6.9 QG ARG 66 - QD2 LEU 65 far 7 91 8 - 3.4-6.1 QG ARG 48 - QD2 LEU 365 far 2 95 3 - 3.8-9.1 QG ARG 48 - QD2 LEU 65 far 0 95 0 - 5.1-8.2 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 7.2-10.2 QB ALA 43 - QD2 LEU 365 far 0 100 0 - 7.2-10.6 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 8.9-13.0 HG LEU 45 - QD2 LEU 365 far 0 98 0 - 9.7-14.4 Violated in 14 structures by 2.19 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.53 A): 2 out of 12 assignments used, quality = 0.53: HG2 GLN 91 + QD2 LEU 65 OK 40 100 53 77 1.2-7.6 1.8/3216=30, 3214=14, 5.2/1153=13, 3213/2.1=12...(12) QB ARG 66 + QD2 LEU 365 OK 22 67 35 94 2.1-8.6 2.1/8295=59, 2427/2.1=32, ~2431=30, ~8283=18...(20) HG2 GLN 91 - QD2 LEU 365 far 12 100 13 - 2.2-5.1 QB ARG 66 - QD2 LEU 65 far 2 67 3 - 3.4-6.2 HG3 PRO 112 - QD2 LEU 365 far 0 94 0 - 6.1-10.2 HG3 PRO 112 - QD2 LEU 65 far 0 94 0 - 7.1-11.2 HG LEU 87 - QD2 LEU 365 far 0 67 0 - 7.2-10.6 HG LEU 87 - QD2 LEU 65 far 0 67 0 - 7.2-10.4 HG LEU 84 - QD2 LEU 365 far 0 90 0 - 7.7-14.8 HG LEU 86 - QD2 LEU 365 far 0 59 0 - 9.1-13.3 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 9.2-14.0 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 9.8-13.4 Violated in 11 structures by 1.60 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.79 A): 2 out of 8 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 99 100 100 100 1.3-3.4 4.0=86, 3.0/937=38, ~935=34, 3.6/947=26...(17) HA LEU 65 + QD2 LEU 365 OK 41 100 43 96 2.8-5.6 168=24, 6.1/8295=22, 3.0/180=20, 3.7/786=18...(27) HA LEU 89 - QD2 LEU 365 far 0 82 0 - 4.8-8.1 HA LEU 89 - QD2 LEU 65 far 0 82 0 - 4.9-8.6 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 7.4-11.1 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 8.2-11.8 HA ALA 115 - QD2 LEU 365 far 0 80 0 - 9.4-13.1 HA ALA 115 - QD2 LEU 65 far 0 80 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 8299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 3.99 A): 0 out of 2 assignments used, quality = 0.00: H LEU 96 + QD2 LEU 65 far 0 62 0 - 5.8-11.2 H LEU 96 + QD2 LEU 365 far 0 62 0 - 6.9-10.5 Violated in 20 structures by 3.50 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.50: QB ALA 116 + QD1 LEU 362 OK 50 100 50 99 1.4-5.7 1619=74, 1618/2.1=57, 8139/3.1=40, 2.1/3885=29...(19) QB ALA 116 - QD1 LEU 62 poor 18 100 30 60 1.5-6.7 1619=24, 1618/2260=16, 2.9/978=11, 3842/3837=9...(9) HG3 GLN 91 - QD1 LEU 62 far 0 63 0 - 6.5-12.7 HG3 GLN 91 - QD1 LEU 362 far 0 63 0 - 7.3-11.3 Violated in 12 structures by 1.00 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.58 A): 0 out of 9 assignments used, quality = 0.00: QB ARG 66 + QD1 LEU 62 far 0 100 0 - 4.4-8.2 QB ARG 66 + QD1 LEU 362 far 0 100 0 - 5.7-8.5 HG2 GLN 91 + QD1 LEU 62 far 0 85 0 - 6.1-11.8 HG LEU 96 + QD1 LEU 62 far 0 89 0 - 6.4-13.1 HB3 PRO 109 + QD1 LEU 62 far 0 60 0 - 6.5-11.2 HB3 PRO 109 + QD1 LEU 362 far 0 60 0 - 6.5-9.9 HG2 GLN 91 + QD1 LEU 362 far 0 85 0 - 6.7-10.2 HG LEU 96 + QD1 LEU 362 far 0 89 0 - 7.1-11.8 HB2 LYS 80 + QD1 LEU 362 far 0 90 0 - 9.6-19.5 Violated in 20 structures by 2.08 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.54 A): 3 out of 24 assignments used, quality = 0.66: HB2 PRO 112 + QD1 LEU 62 OK 32 100 35 91 1.5-7.6 1.8/3791=26, 2.3/3745=19, 3794/8300=19, 3752/2.1=16...(19) HB2 PRO 112 + QD1 LEU 362 OK 30 100 30 100 1.5-5.1 8265=59, 8264/2.1=56, 1.8/8267=50, ~8266=36...(24) QB GLN 59 + QD1 LEU 62 OK 30 95 33 97 1.9-5.8 1620/1619=39, 2.5/2196=29, ~2291=27, 3.9/852=25...(20) QB GLN 59 - QD1 LEU 362 far 9 95 10 - 2.0-6.8 HB3 PRO 58 - QD1 LEU 62 far 0 78 0 - 3.9-8.8 HB3 PRO 58 - QD1 LEU 362 far 0 78 0 - 4.2-10.4 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 5.1-11.9 QB GLU 114 - QD1 LEU 62 far 0 89 0 - 5.4-8.7 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 5.4-8.0 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 5.6-9.2 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 6.2-12.5 HB2 GLU 60 - QD1 LEU 362 far 0 60 0 - 6.6-10.6 HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 6.7-11.0 HB2 LEU 118 - QD1 LEU 362 far 0 73 0 - 6.8-12.6 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 7.2-13.6 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 7.5-12.3 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 7.7-11.1 QB GLU 67 - QD1 LEU 362 far 0 71 0 - 8.1-12.5 QG PRO 126 - QD1 LEU 362 far 0 60 0 - 9.0-21.9 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 9.3-14.2 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 9.4-16.8 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 9.5-14.8 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 9.8-12.5 QB PRO 75 - QD1 LEU 362 far 0 99 0 - 9.9-17.2 Violated in 3 structures by 0.04 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 4.01 A increased from 3.38 A): 4 out of 19 assignments used, quality = 0.99: HA LEU 62 + QD1 LEU 62 OK 86 93 93 100 2.0-4.1 3.9=100 HA GLU 113 + QD1 LEU 362 OK 79 100 80 99 1.5-4.9 3837=46, 3842/8301=43, 8156/2.1=39, 4.9/8265=35...(21) HA LEU 62 + QD1 LEU 362 OK 46 93 50 99 1.4-6.5 4.9/1596=29, 146=27, 3.0/770=25, 3.9/2269=22...(30) HA GLU 113 + QD1 LEU 62 OK 27 100 30 89 3.4-6.3 3837=26, 3836/2.1=17, 4.9/3791=17, 2.9/1274=16...(19) HD3 PRO 112 - QD1 LEU 62 far 2 97 3 - 4.0-8.7 HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 4.6-7.4 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 4.7-11.8 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 5.5-9.7 HA ARG 66 - QD1 LEU 362 far 0 100 0 - 6.0-10.6 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 6.2-10.0 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 7.2-13.4 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 7.4-11.3 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 7.8-12.6 HA2 GLY 110 - QD1 LEU 362 far 0 73 0 - 8.1-11.6 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 8.3-15.9 HD2 PRO 97 - QD1 LEU 362 far 0 76 0 - 8.4-13.2 HA VAL 104 - QD1 LEU 362 far 0 100 0 - 8.9-13.6 HD2 PRO 126 - QD1 LEU 362 far 0 65 0 - 9.1-23.1 HA VAL 104 - QD1 LEU 62 far 0 100 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.79 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 90 + QD1 LEU 62 far 0 92 0 - 5.1-13.0 HB3 SER 111 + QD1 LEU 362 far 0 60 0 - 5.3-8.8 HB3 SER 111 + QD1 LEU 62 far 0 60 0 - 5.4-10.0 HA GLU 90 + QD1 LEU 362 far 0 92 0 - 6.7-11.1 Violated in 20 structures by 2.65 A. Peak 8307 from fc12no.peaks (6.99, 0.48, 25.37 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 3.98 A): 0 out of 7 assignments used, quality = 0.00: H GLN 59 + QD1 LEU 362 far 6 83 8 - 3.9-8.3 H GLN 59 + QD1 LEU 62 far 4 83 5 - 3.6-7.5 H GLY 127 + QD1 LEU 362 far 0 83 0 - 8.4-25.1 H GLU 53 + QD1 LEU 62 far 0 78 0 - 8.5-13.2 H GLU 53 + QD1 LEU 362 far 0 78 0 - 8.9-15.2 H GLY 127 + QD1 LEU 62 far 0 83 0 - 9.1-25.5 H GLN 101 + QD1 LEU 62 far 0 65 0 - 9.8-16.3 Violated in 17 structures by 0.96 A. Peak 8309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 8310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 4.38 A): 0 out of 9 assignments used, quality = 0.00: H ALA 115 + QD1 LEU 62 far 2 100 3 - 4.4-9.0 H ALA 115 + QD1 LEU 362 far 0 100 0 - 5.0-7.6 H GLY 128 + QD1 LEU 362 far 0 96 0 - 7.1-26.1 H GLY 121 + QD1 LEU 362 far 0 93 0 - 7.3-14.6 H GLY 121 + QD1 LEU 62 far 0 93 0 - 8.1-15.5 H GLY 128 + QD1 LEU 62 far 0 96 0 - 8.5-26.8 H ARG 70 + QD1 LEU 62 far 0 97 0 - 9.3-13.4 H VAL 104 + QD1 LEU 62 far 0 93 0 - 9.7-15.4 H VAL 104 + QD1 LEU 362 far 0 93 0 - 9.9-13.9 Violated in 20 structures by 1.42 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 5.50 A increased from 4.42 A): 2 out of 7 assignments used, quality = 0.99: H ALA 63 + QD1 LEU 62 OK 97 100 98 100 2.2-5.5 5.1=100 H ALA 63 + QD1 LEU 362 OK 47 100 50 95 3.9-7.8 6.2/1596=41, 905=32, 4.6/770=29, 904/2269=29...(10) H GLU 90 - QD1 LEU 62 poor 20 76 30 88 3.1-10.9 411/3.9=52, 2311/2.1=25, 6.9/2270=23, 4.6/2305=20...(8) H GLU 90 - QD1 LEU 362 far 4 76 5 - 4.9-9.3 H HIS 51 - QD1 LEU 62 far 0 100 0 - 9.0-13.1 H HIS 51 - QD1 LEU 362 far 0 100 0 - 9.2-16.0 H THR 56 - QD1 LEU 62 far 0 99 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.53 A): 1 out of 13 assignments used, quality = 0.90: HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100 QE MET 83 - QD1 LEU 84 poor 14 60 23 - 1.5-4.0 HB3 ARG 74 - QD1 LEU 84 far 5 100 5 - 2.0-8.1 HG LEU 87 - QD1 LEU 84 far 5 99 5 - 2.5-5.4 HB3 ARG 74 - QD1 LEU 384 far 2 100 3 - 1.8-9.2 QE MET 83 - QD1 LEU 384 far 0 60 0 - 2.8-7.0 HG LEU 84 - QD1 LEU 384 far 0 90 0 - 2.9-7.2 HG LEU 87 - QD1 LEU 384 far 0 99 0 - 3.4-6.5 HG LEU 86 - QD1 LEU 384 far 0 100 0 - 3.8-9.6 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 5.2-8.3 HB3 GLU 41 - QD1 LEU 384 far 0 99 0 - 5.7-14.6 HG3 PRO 112 - QD1 LEU 384 far 0 85 0 - 8.1-13.8 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 8.2-12.5 Violated in 0 structures by 0.00 A. Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.53 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + QD1 LEU 84 far 0 93 0 - 8.3-12.8 HG2 PRO 112 + QD1 LEU 384 far 0 93 0 - 8.9-13.0 Violated in 20 structures by 6.31 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.09 A): 1 out of 8 assignments used, quality = 0.28: HD3 PRO 75 + QD1 LEU 84 OK 28 100 33 86 1.6-5.9 1.8/3006=54, 2.9/2697=31, 3.6/3007=23, 2680=17...(8) HD3 ARG 70 - QD1 LEU 384 far 9 93 10 - 2.7-9.2 HD3 PRO 75 - QD1 LEU 384 far 5 100 5 - 2.5-8.9 QD ARG 74 - QD1 LEU 84 far 2 89 3 - 3.1-8.3 QD ARG 74 - QD1 LEU 384 far 2 89 3 - 3.1-9.6 HD3 ARG 70 - QD1 LEU 84 far 0 93 0 - 3.3-8.9 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 7.2-14.7 HD2 ARG 44 - QD1 LEU 384 far 0 100 0 - 7.7-14.5 Violated in 13 structures by 1.08 A. Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.12 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QD1 LEU 384 far 0 100 0 - 3.4-8.8 HA MET 83 + QD1 LEU 84 far 0 100 0 - 4.1-6.1 Violated in 20 structures by 1.51 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.52 A): 0 out of 4 assignments used, quality = 0.00: HA GLN 82 + QD1 LEU 84 far 0 100 0 - 5.7-7.3 HA GLN 82 + QD1 LEU 384 far 0 100 0 - 6.8-10.6 HA LEU 89 + QD1 LEU 384 far 0 96 0 - 8.5-13.5 HA LEU 89 + QD1 LEU 84 far 0 96 0 - 9.5-12.8 Violated in 20 structures by 2.68 A. Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QD1 LEU 84 far 0 87 0 - 8.7-11.5 QD PHE 47 + QD1 LEU 384 far 0 87 0 - 8.8-11.7 Violated in 20 structures by 5.39 A. Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: H LEU 87 + QD1 LEU 84 far 2 60 3 - 4.5-6.2 H LEU 87 + QD1 LEU 384 far 0 60 0 - 4.5-8.2 Violated in 20 structures by 1.09 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.42 A): 0 out of 6 assignments used, quality = 0.00: H ARG 70 + QD1 LEU 384 far 12 100 13 - 2.7-8.1 H LEU 73 + QD1 LEU 384 far 5 60 8 - 2.8-7.9 H LEU 73 + QD1 LEU 84 far 2 60 3 - 3.1-7.1 H ARG 70 + QD1 LEU 84 far 0 100 0 - 3.8-7.0 H GLU 41 + QD1 LEU 384 far 0 100 0 - 6.4-14.6 H GLU 41 + QD1 LEU 84 far 0 100 0 - 9.0-14.7 Violated in 16 structures by 0.89 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: H GLN 71 + QD1 LEU 384 far 4 81 5 - 3.7-10.2 H GLN 71 + QD1 LEU 84 far 0 81 0 - 4.4-8.6 Violated in 19 structures by 2.33 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: H CYS 69 + QD1 LEU 384 far 0 95 0 - 4.9-10.4 H CYS 69 + QD1 LEU 84 far 0 95 0 - 5.9-9.0 H LEU 65 + QD1 LEU 384 far 0 65 0 - 7.9-13.0 H LEU 65 + QD1 LEU 84 far 0 65 0 - 9.2-13.5 Violated in 20 structures by 2.91 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.49 A): 1 out of 10 assignments used, quality = 1.00: HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 - QB ALA 416 far 15 100 15 - 2.4-8.0 HA ALA 115 - QB ALA 416 poor 12 96 48 27 1.5-10.0 3.0/1285=9, 518=7, ~1691=5, ~1691=5 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.7-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.7-10.3 HA LEU 89 - QB ALA 416 far 0 97 0 - 6.4-10.0 QA GLY 106 - QB ALA 416 far 0 65 0 - 6.5-15.7 HA LEU 65 - QB ALA 416 far 0 99 0 - 8.0-13.4 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 8.8-17.8 QA GLY 106 - QB ALA 116 far 0 65 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.730 Average number of used assignments : 1.151 Average rank of reference assignment: 1.013 Peaks with increased upper limit : 1169 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.89 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 10 2 9 H GLY 128 7.940 34 0 3 QA GLY 128 3.838 59 0 2 HA ASP 337 4.934 2 0 3 HB2 ASP 337 2.792 2 0 6 HB3 ASP 337 2.639 4 0 6 HA PRO 338 4.521 0 0 5 HB2 PRO 338 2.267 1 0 6 HB3 PRO 338 2.079 5 0 6 QG PRO 338 2.045 9 0 6 QD PRO 338 3.927 5 0 8 H GLY 339 8.578 4 0 10 HA2 GLY 339 4.062 6 0 11 HA3 GLY 339 4.211 6 0 11 HA PRO 340 4.693 5 0 6 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 6 0 8 HD3 PRO 340 3.697 5 0 8 H GLU 341 7.963 15 0 14 HA GLU 341 4.466 4 0 10 HB2 GLU 341 2.051 3 0 6 HB3 GLU 341 1.796 8 0 6 HG2 GLU 341 2.316 1 0 9 HG3 GLU 341 2.194 2 0 9 H ALA 342 7.875 6 0 11 HA ALA 342 4.059 12 0 9 QB ALA 342 1.443 10 0 15 H ALA 343 7.858 10 0 8 HA ALA 343 4.047 12 0 6 QB ALA 343 1.609 14 0 14 H ARG 344 8.426 25 0 10 HA ARG 344 2.733 14 0 16 HB2 ARG 344 1.502 5 0 12 HB3 ARG 344 0.295 7 0 12 HG2 ARG 344 0.604 4 0 8 HG3 ARG 344 -0.750 7 0 8 HD2 ARG 344 3.183 9 0 6 HD3 ARG 344 2.608 11 1 6 HE ARG 344 8.632 9 1 6 H LEU 345 8.111 15 0 13 HA LEU 345 3.763 16 0 7 HB2 LEU 345 1.756 13 0 11 HB3 LEU 345 1.390 8 0 11 HG LEU 345 1.615 9 0 6 QD1 LEU 345 0.818 14 0 10 QD2 LEU 345 0.728 15 0 10 H ARG 346 7.543 15 0 11 HA ARG 346 3.980 14 0 8 QB ARG 346 1.924 8 0 5 QG ARG 346 1.647 4 0 6 QD ARG 346 3.254 9 0 10 H PHE 347 7.650 12 0 14 HA PHE 347 4.429 5 0 8 HB2 PHE 347 3.273 5 1 11 HB3 PHE 347 3.035 12 0 11 QD PHE 347 7.244 18 1 21 H ARG 348 8.370 12 0 10 HA ARG 348 3.834 10 2 7 QB ARG 348 1.783 6 0 8 QG ARG 348 1.618 6 0 7 QD ARG 348 2.841 7 0 3 HE ARG 348 9.927 6 0 4 H CYS 349 8.028 11 0 8 HA CYS 349 4.529 2 0 4 HB2 CYS 349 3.081 5 0 4 HB3 CYS 349 2.883 4 0 4 H PHE 350 6.894 14 0 8 HA PHE 350 4.141 12 0 6 HB2 PHE 350 3.259 10 1 4 HB3 PHE 350 2.614 11 0 4 QD PHE 350 7.023 17 2 11 QE PHE 350 7.291 20 2 13 H HIS 351 7.725 10 0 6 HA HIS 351 4.724 2 0 5 HB2 HIS 351 2.961 11 0 5 HB3 HIS 351 2.874 11 0 5 HD2 HIS 351 7.036 4 0 4 HE1 HIS 351 8.158 7 0 1 HA TYR 352 4.101 20 0 7 H GLU 353 8.449 7 0 11 HA GLU 353 4.233 10 0 7 HB2 GLU 353 1.973 7 0 10 HB3 GLU 353 1.791 11 0 10 QG GLU 353 2.152 15 0 8 H GLU 354 8.438 13 0 8 HA GLU 354 3.831 6 0 5 QB GLU 354 2.017 3 0 5 QG GLU 354 2.264 11 0 4 H ALA 355 8.401 8 0 8 HA ALA 355 4.279 4 0 3 QB ALA 355 1.433 9 0 6 H THR 356 7.716 7 0 10 HA THR 356 4.253 10 0 4 HB THR 356 4.290 10 0 8 QG2 THR 356 1.283 16 0 14 H GLY 357 7.616 14 0 7 HA2 GLY 357 4.208 3 0 6 HA3 GLY 357 4.423 3 0 6 HA PRO 358 4.609 5 1 13 HB3 PRO 358 2.074 16 5 18 HG2 PRO 358 2.261 9 1 18 HG3 PRO 358 2.195 6 2 18 HD2 PRO 358 4.091 11 1 15 HD3 PRO 358 3.815 13 1 15 QB GLN 359 2.109 7 1 12 HG2 GLN 359 2.502 8 2 7 HG3 GLN 359 2.449 8 2 7 HE21 GLN 359 7.618 14 3 15 HE22 GLN 359 6.913 10 4 15 H GLU 360 8.578 11 1 7 HA GLU 360 4.223 20 0 7 HB2 GLU 360 2.125 19 0 8 HB3 GLU 360 2.004 9 0 8 HG2 GLU 360 2.406 6 0 8 HG3 GLU 360 2.354 10 0 8 H ALA 361 7.789 12 1 10 HA ALA 361 4.316 20 0 15 H ALA 363 7.728 14 3 10 HA ALA 363 4.101 4 0 3 QB ALA 363 1.549 12 0 6 H GLN 364 8.129 8 0 12 HA GLN 364 4.120 12 0 8 HB2 GLN 364 2.283 9 0 9 HB3 GLN 364 2.140 28 0 9 HG2 GLN 364 2.726 11 0 11 HG3 GLN 364 2.482 11 0 11 HE21 GLN 364 7.652 12 0 7 HE22 GLN 364 6.870 12 0 7 H LEU 365 8.628 16 2 15 HA LEU 365 3.917 10 4 14 H GLU 367 7.387 14 3 10 HA GLU 367 4.212 20 0 5 QB GLU 367 2.121 23 0 8 HG2 GLU 367 2.374 13 0 11 HG3 GLU 367 2.254 11 0 11 H LEU 368 8.514 23 0 13 HA LEU 368 4.067 9 0 13 HB2 LEU 368 2.162 9 0 9 HB3 LEU 368 1.515 9 1 9 HG LEU 368 2.039 10 0 11 QD1 LEU 368 1.047 18 1 21 QD2 LEU 368 0.967 15 0 21 H CYS 369 8.588 7 1 13 HA CYS 369 3.116 11 0 6 HB2 CYS 369 2.601 11 1 11 HB3 CYS 369 2.508 12 0 11 H ARG 370 7.962 9 2 11 HA ARG 370 3.616 7 2 12 QB ARG 370 1.978 13 0 7 HG2 ARG 370 1.745 11 0 6 HG3 ARG 370 1.528 10 0 6 HD2 ARG 370 3.228 11 0 6 HD3 ARG 370 3.164 11 0 6 H GLN 371 8.308 15 0 10 HA GLN 371 3.978 11 0 5 QB GLN 371 2.140 10 0 9 HG2 GLN 371 2.706 8 0 6 HG3 GLN 371 2.449 11 0 6 HE21 GLN 371 7.863 7 0 8 HE22 GLN 371 6.725 7 0 8 H TRP 372 7.345 24 3 11 HA TRP 372 4.888 2 0 5 HB2 TRP 372 3.321 9 0 6 HB3 TRP 372 2.763 10 0 6 HD1 TRP 372 7.177 16 0 5 HE3 TRP 372 7.113 12 3 11 HA ARG 374 4.132 4 0 7 HB2 ARG 374 1.921 16 0 9 HB3 ARG 374 1.798 8 0 9 QG ARG 374 1.586 10 0 11 QD ARG 374 3.195 7 1 8 HA PRO 375 4.349 11 1 10 QB PRO 375 2.088 5 0 8 QG PRO 375 1.986 10 1 6 HD2 PRO 375 3.999 10 2 11 H GLU 376 9.829 15 1 14 HA GLU 376 4.193 5 0 5 QB GLU 376 1.990 5 0 10 HG2 GLU 376 2.387 4 0 7 HG3 GLU 376 2.284 7 0 7 H VAL 377 7.781 11 1 13 HA VAL 377 4.425 5 0 5 HB VAL 377 2.191 8 0 6 QG1 VAL 377 0.901 25 1 24 QG2 VAL 377 0.884 17 4 24 H ARG 378 8.027 13 0 13 HA ARG 378 4.631 5 0 6 HB2 ARG 378 1.703 7 0 11 HB3 ARG 378 1.528 7 0 11 HG2 ARG 378 1.769 12 0 9 HG3 ARG 378 1.479 8 0 9 HD2 ARG 378 3.063 23 0 5 HD3 ARG 378 2.772 10 0 5 H SER 379 8.542 13 0 8 HA SER 379 4.445 1 0 6 HB2 SER 379 4.445 1 0 8 HB3 SER 379 3.996 2 0 8 H LYS 380 9.093 8 0 14 HA LYS 380 3.790 10 0 12 HB2 LYS 380 1.873 9 0 9 HB3 LYS 380 1.498 8 0 9 HG2 LYS 380 1.622 3 0 8 HG3 LYS 380 1.168 7 0 8 QD LYS 380 1.742 6 0 9 HE2 LYS 380 3.081 8 0 9 HE3 LYS 380 2.984 9 0 9 H GLU 381 8.707 13 0 11 HA GLU 381 3.833 7 0 11 HB2 GLU 381 2.013 17 0 6 HB3 GLU 381 1.939 16 0 6 HG2 GLU 381 2.417 6 0 6 HG3 GLU 381 2.220 2 0 6 H GLN 382 7.849 13 0 12 HA GLN 382 3.952 16 0 5 QB GLN 382 1.998 2 0 7 QG GLN 382 2.445 10 0 5 H MET 383 8.241 17 0 13 HA MET 383 3.662 11 0 9 HB2 MET 383 2.220 11 1 8 HB3 MET 383 1.664 11 0 8 HG2 MET 383 2.595 12 0 10 HG3 MET 383 2.149 10 1 10 QE MET 383 1.774 25 0 16 H LEU 384 8.048 8 2 16 HA LEU 384 3.763 11 3 17 HG LEU 384 1.819 5 1 7 QD1 LEU 384 0.738 26 2 31 H GLU 385 7.872 16 1 14 HA GLU 385 4.073 6 0 5 QB GLU 385 2.122 6 0 8 HG2 GLU 385 2.390 9 0 10 HG3 GLU 385 2.259 5 0 10 H LEU 386 7.190 20 1 15 HA LEU 386 4.190 17 0 11 HB2 LEU 386 1.765 8 0 8 HB3 LEU 386 1.338 9 0 8 HG LEU 386 1.806 13 0 5 QD1 LEU 386 0.667 15 1 23 QD2 LEU 386 0.888 17 2 23 H LEU 387 7.569 15 3 14 HB3 LEU 387 1.690 5 3 15 H GLU 390 7.747 17 3 16 HA GLU 390 4.037 3 0 4 QB GLU 390 2.471 6 4 14 QG GLU 390 2.139 2 0 5 QB GLN 391 1.685 4 4 14 HB3 LEU 393 1.369 7 3 13 HA2 GLY 394 3.757 5 0 3 HA3 GLY 394 3.788 5 0 3 HA ALA 395 4.497 1 0 3 H LEU 396 6.934 13 2 9 HB2 LEU 396 1.544 10 3 13 HG LEU 396 1.874 8 3 15 QD1 LEU 396 0.540 21 10 36 HA PRO 397 4.765 5 0 8 HB2 PRO 397 2.582 8 0 16 HB3 PRO 397 2.034 2 0 16 HG2 PRO 397 2.284 9 1 18 HG3 PRO 397 2.099 6 1 18 HD2 PRO 397 3.818 9 2 18 HD3 PRO 397 3.236 13 3 18 HA PRO 398 4.161 11 0 13 HB2 PRO 398 2.399 3 0 7 HB3 PRO 398 1.988 8 0 7 HG2 PRO 398 2.187 4 0 9 HG3 PRO 398 2.101 13 0 9 HD2 PRO 398 3.897 0 0 11 HD3 PRO 398 3.835 7 0 11 H GLU 399 9.547 5 0 16 HA GLU 399 4.151 4 0 4 QB GLU 399 2.045 5 0 7 QG GLU 399 2.338 7 0 15 H ILE 400 7.361 15 0 15 HA ILE 400 4.010 7 0 14 HB ILE 400 1.815 9 0 16 QG2 ILE 400 0.898 15 1 23 HG12 ILE 400 1.577 9 1 22 HG13 ILE 400 1.165 9 0 22 QD1 ILE 400 0.878 19 3 26 H GLN 401 8.498 15 0 19 HA GLN 401 3.561 12 0 13 HB2 GLN 401 2.056 13 0 9 HB3 GLN 401 1.950 14 0 9 HG2 GLN 401 2.374 13 0 13 HG3 GLN 401 2.052 12 0 13 HE22 GLN 401 6.714 12 2 8 H ALA 402 8.082 6 0 9 HA ALA 402 4.132 5 0 6 QB ALA 402 1.446 8 0 7 H ARG 403 7.356 13 0 12 HA ARG 403 4.182 11 0 8 HB2 ARG 403 1.995 5 0 15 HB3 ARG 403 1.916 9 0 15 HG2 ARG 403 1.833 9 0 10 HG3 ARG 403 1.744 9 0 10 QD ARG 403 3.244 7 0 9 H VAL 404 7.966 14 0 10 HA VAL 404 3.797 11 0 13 HB VAL 404 1.965 9 0 12 QQG VAL 404 0.870 16 0 37 H GLN 405 8.577 10 0 10 HA GLN 405 3.973 4 0 8 QB GLN 405 2.094 5 0 9 QG GLN 405 2.400 15 0 7 HE21 GLN 405 7.257 9 0 6 HE22 GLN 405 6.696 8 0 6 H GLY 406 8.067 5 0 10 QA GLY 406 3.951 9 0 5 H GLN 407 7.462 11 0 10 HA GLN 407 4.327 13 0 4 QB GLN 407 2.299 6 0 10 QG GLN 407 2.438 4 0 10 HE21 GLN 407 7.486 11 0 11 HE22 GLN 407 6.899 9 0 11 H ARG 408 8.017 12 0 11 HA ARG 408 4.315 15 0 8 HB2 ARG 408 1.764 4 0 6 HB3 ARG 408 1.710 4 0 6 QG ARG 408 1.528 8 0 6 HD2 ARG 408 3.271 5 0 5 HD3 ARG 408 3.145 4 0 5 HA PRO 409 4.462 7 0 12 HB2 PRO 409 1.990 14 0 17 HB3 PRO 409 1.886 8 0 17 HG2 PRO 409 2.105 5 0 12 HG3 PRO 409 1.749 6 0 12 HD2 PRO 409 3.661 9 0 10 HD3 PRO 409 3.599 9 0 10 H GLY 410 8.920 14 3 11 HA3 GLY 410 4.280 4 0 3 HB3 GLU 413 1.918 14 1 6 H GLU 414 7.829 10 2 13 QB GLU 414 2.113 10 4 18 HG2 GLU 414 2.390 8 3 10 HG3 GLU 414 2.270 11 3 10 H ALA 415 7.947 16 4 16 HA ALA 415 3.936 19 1 14 HA ALA 417 4.241 10 0 7 QB ALA 417 1.522 10 0 9 H LEU 418 7.833 11 0 14 HA LEU 418 4.192 7 0 10 HB2 LEU 418 2.120 6 0 17 HB3 LEU 418 1.466 6 0 17 HG LEU 418 1.934 8 0 11 QD1 LEU 418 0.930 15 0 27 QD2 LEU 418 0.913 13 0 27 H VAL 419 7.903 16 1 12 HA VAL 419 3.487 10 0 13 HB VAL 419 2.270 7 1 14 QG1 VAL 419 1.094 17 5 34 QG2 VAL 419 0.982 21 6 34 H ASP 420 8.391 10 1 10 HA ASP 420 4.562 1 0 12 HB2 ASP 420 2.804 8 0 7 HB3 ASP 420 2.719 8 0 7 H GLY 421 7.966 10 0 7 QA GLY 421 3.976 10 0 2 H LEU 422 7.645 7 0 10 HA LEU 422 4.310 4 0 7 HB2 LEU 422 1.848 4 0 10 HB3 LEU 422 1.569 4 0 10 HG LEU 422 1.934 7 0 9 QD1 LEU 422 0.867 8 0 15 QD2 LEU 422 0.866 9 0 15 H ARG 423 7.804 8 0 11 HA ARG 423 4.326 3 0 6 QB ARG 423 1.973 3 0 7 HG2 ARG 423 1.822 8 0 9 HG3 ARG 423 1.753 8 0 9 QD ARG 423 3.322 9 1 9 H ARG 424 8.002 4 0 7 HA ARG 424 4.366 4 0 6 HB2 ARG 424 1.897 5 0 6 HB3 ARG 424 1.799 1 0 6 QG ARG 424 1.680 2 0 5 QD ARG 424 3.221 2 0 4 H GLU 425 8.249 6 0 11 HA GLU 425 4.588 4 0 6 HB2 GLU 425 2.058 13 0 6 HB3 GLU 425 1.935 13 0 6 QG GLU 425 2.304 6 0 6 HA PRO 426 4.437 4 0 6 HB2 PRO 426 2.312 5 0 6 HB3 PRO 426 1.981 10 0 6 QG PRO 426 2.067 2 0 6 HD2 PRO 426 3.822 7 0 10 HD3 PRO 426 3.732 1 0 10 H GLY 427 8.491 2 0 6 QA GLY 427 3.967 0 0 3 H GLY 428 7.940 2 0 3 QA GLY 428 3.838 1 0 2 Peaks: selected : 5367 with assignment : 4557 without assignment : 810 with diagonal assignment : 592 Cross peaks: with off-diagonal assignment : 3965 with unique assignment : 2754 with short-range assignment |i-j|<=1: 2810 with medium-range assignment 1<|i-j|<5 : 557 with long-range assignment |i-j|>=5: 598 Comparison with reference assignment: Cross peaks with reference assignment : 647 with identical reference assignment : 448 with compatible reference assignment : 641 with incompatible reference assignment : 4 with additional reference assignment : 3 with additional assignment : 3320